Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_methanol.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_methanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-10414.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= 10416. 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=methanol) ---------------------------------------------------------------------- 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=3,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=3,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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 5 forward-backward iterations Error on total polarization charges = 0.01046 SCF Done: E(RPBE1PBE) = -1793.75061132 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08480 -24.81451 -24.80601 -19.23043 -14.50628 Alpha occ. eigenvalues -- -14.44227 -14.41089 -14.40887 -14.40436 -10.33928 Alpha occ. eigenvalues -- -10.33559 -10.32483 -10.31544 -10.31248 -10.29466 Alpha occ. eigenvalues -- -10.29233 -10.28938 -10.28846 -10.28846 -10.27986 Alpha occ. eigenvalues -- -10.27421 -10.26763 -10.26667 -10.26584 -10.26127 Alpha occ. eigenvalues -- -10.25890 -10.25759 -10.25601 -10.25462 -10.25067 Alpha occ. eigenvalues -- -10.22711 -8.05328 -5.99021 -5.98662 -5.98402 Alpha occ. eigenvalues -- -1.27076 -1.26759 -1.13203 -1.07087 -1.00980 Alpha occ. eigenvalues -- -0.94904 -0.94302 -0.90825 -0.90687 -0.88409 Alpha occ. eigenvalues -- -0.85349 -0.83544 -0.82567 -0.79792 -0.79134 Alpha occ. eigenvalues -- -0.78962 -0.77086 -0.75373 -0.69659 -0.68070 Alpha occ. eigenvalues -- -0.66241 -0.66160 -0.65928 -0.64804 -0.62902 Alpha occ. eigenvalues -- -0.62213 -0.60973 -0.58722 -0.57990 -0.56725 Alpha occ. eigenvalues -- -0.56145 -0.55699 -0.53964 -0.53659 -0.51706 Alpha occ. eigenvalues -- -0.51382 -0.50401 -0.49681 -0.49316 -0.48702 Alpha occ. eigenvalues -- -0.48304 -0.47514 -0.46636 -0.46391 -0.45802 Alpha occ. eigenvalues -- -0.45387 -0.45114 -0.44856 -0.44652 -0.44054 Alpha occ. eigenvalues -- -0.42997 -0.42033 -0.41830 -0.40710 -0.40413 Alpha occ. eigenvalues -- -0.39258 -0.39052 -0.38643 -0.38214 -0.37869 Alpha occ. eigenvalues -- -0.37589 -0.37435 -0.37258 -0.36854 -0.36080 Alpha occ. eigenvalues -- -0.35099 -0.34103 -0.31991 -0.31243 -0.30958 Alpha occ. eigenvalues -- -0.30585 -0.29711 -0.28978 -0.28588 -0.28407 Alpha occ. eigenvalues -- -0.27585 -0.26137 -0.24097 Alpha virt. eigenvalues -- -0.06316 -0.02797 -0.01306 -0.01133 -0.00235 Alpha virt. eigenvalues -- 0.00150 0.01746 0.03546 0.04040 0.04770 Alpha virt. eigenvalues -- 0.08703 0.09258 0.10530 0.11156 0.11255 Alpha virt. eigenvalues -- 0.12930 0.13337 0.13564 0.14362 0.15118 Alpha virt. eigenvalues -- 0.15354 0.15624 0.16006 0.16231 0.17293 Alpha virt. eigenvalues -- 0.17692 0.17995 0.18104 0.18766 0.18981 Alpha virt. eigenvalues -- 0.19436 0.20364 0.20724 0.21306 0.21883 Alpha virt. eigenvalues -- 0.22266 0.22648 0.23143 0.24175 0.24949 Alpha virt. eigenvalues -- 0.25675 0.25970 0.26589 0.27491 0.27980 Alpha virt. eigenvalues -- 0.29452 0.30575 0.30755 0.31290 0.32782 Alpha virt. eigenvalues -- 0.33539 0.33973 0.35067 0.35968 0.37338 Alpha virt. eigenvalues -- 0.38248 0.38809 0.39528 0.40790 0.41016 Alpha virt. eigenvalues -- 0.44063 0.44394 0.45473 0.45933 0.48889 Alpha virt. eigenvalues -- 0.49402 0.50704 0.50974 0.51627 0.52553 Alpha virt. eigenvalues -- 0.52643 0.53263 0.53533 0.54085 0.54725 Alpha virt. eigenvalues -- 0.54941 0.55213 0.55609 0.55747 0.56905 Alpha virt. eigenvalues -- 0.57644 0.58119 0.58175 0.59069 0.59170 Alpha virt. eigenvalues -- 0.59503 0.59834 0.60032 0.60462 0.60924 Alpha virt. eigenvalues -- 0.61498 0.61950 0.62722 0.62887 0.63673 Alpha virt. eigenvalues -- 0.64381 0.65544 0.65926 0.66256 0.66413 Alpha virt. eigenvalues -- 0.66587 0.67018 0.67319 0.67489 0.68590 Alpha virt. eigenvalues -- 0.69387 0.70829 0.71816 0.71964 0.73394 Alpha virt. eigenvalues -- 0.73508 0.74543 0.75354 0.75690 0.76545 Alpha virt. eigenvalues -- 0.77579 0.78208 0.78986 0.79301 0.79736 Alpha virt. eigenvalues -- 0.80015 0.80652 0.80771 0.81500 0.81832 Alpha virt. eigenvalues -- 0.82499 0.83020 0.83457 0.83789 0.84532 Alpha virt. eigenvalues -- 0.84806 0.85072 0.85327 0.86523 0.87033 Alpha virt. eigenvalues -- 0.87812 0.87871 0.88737 0.88938 0.89291 Alpha virt. eigenvalues -- 0.89868 0.90475 0.91050 0.91446 0.92225 Alpha virt. eigenvalues -- 0.93397 0.94247 0.94855 0.95918 0.96360 Alpha virt. eigenvalues -- 0.96399 0.96944 0.98366 0.99136 0.99589 Alpha virt. eigenvalues -- 1.00262 1.00726 1.01163 1.02712 1.03426 Alpha virt. eigenvalues -- 1.04706 1.05795 1.06177 1.08195 1.09892 Alpha virt. eigenvalues -- 1.11261 1.12590 1.13434 1.14429 1.14758 Alpha virt. eigenvalues -- 1.15832 1.16368 1.17510 1.17777 1.18688 Alpha virt. eigenvalues -- 1.19506 1.20069 1.21982 1.22633 1.22921 Alpha virt. eigenvalues -- 1.23611 1.24046 1.25882 1.26488 1.28383 Alpha virt. eigenvalues -- 1.29133 1.29291 1.30698 1.31415 1.31939 Alpha virt. eigenvalues -- 1.33347 1.33657 1.35014 1.35899 1.36703 Alpha virt. eigenvalues -- 1.37344 1.37688 1.37967 1.38439 1.38578 Alpha virt. eigenvalues -- 1.39133 1.39747 1.40133 1.40692 1.42144 Alpha virt. eigenvalues -- 1.43741 1.43806 1.44339 1.45331 1.46048 Alpha virt. eigenvalues -- 1.47270 1.48276 1.49231 1.50156 1.50767 Alpha virt. eigenvalues -- 1.52387 1.52471 1.52563 1.54008 1.54952 Alpha virt. eigenvalues -- 1.57563 1.59478 1.60689 1.63495 1.63914 Alpha virt. eigenvalues -- 1.65502 1.66533 1.68638 1.69507 1.71133 Alpha virt. eigenvalues -- 1.72727 1.74248 1.75649 1.75781 1.76409 Alpha virt. eigenvalues -- 1.77299 1.77783 1.77914 1.79114 1.80490 Alpha virt. eigenvalues -- 1.80981 1.81186 1.81825 1.82204 1.82646 Alpha virt. eigenvalues -- 1.82743 1.83917 1.85606 1.86461 1.87112 Alpha virt. eigenvalues -- 1.88038 1.89313 1.90065 1.90932 1.92043 Alpha virt. eigenvalues -- 1.92426 1.92901 1.93507 1.93832 1.94053 Alpha virt. eigenvalues -- 1.94216 1.94966 1.96032 1.96694 1.97275 Alpha virt. eigenvalues -- 1.97558 1.98558 1.98907 1.99122 2.00872 Alpha virt. eigenvalues -- 2.01674 2.01798 2.03402 2.04639 2.05999 Alpha virt. eigenvalues -- 2.06336 2.07009 2.07071 2.07396 2.09245 Alpha virt. eigenvalues -- 2.09548 2.10677 2.11504 2.12058 2.13048 Alpha virt. eigenvalues -- 2.13293 2.13790 2.15395 2.16081 2.17289 Alpha virt. eigenvalues -- 2.18604 2.19485 2.21259 2.22499 2.23263 Alpha virt. eigenvalues -- 2.23971 2.25098 2.25639 2.26562 2.26926 Alpha virt. eigenvalues -- 2.27874 2.28352 2.28833 2.29483 2.30470 Alpha virt. eigenvalues -- 2.30943 2.31832 2.32060 2.33267 2.34140 Alpha virt. eigenvalues -- 2.35802 2.36210 2.36712 2.38049 2.38901 Alpha virt. eigenvalues -- 2.39813 2.40741 2.40902 2.41799 2.42349 Alpha virt. eigenvalues -- 2.43178 2.44885 2.46257 2.46727 2.47754 Alpha virt. eigenvalues -- 2.48805 2.49945 2.50171 2.51063 2.51255 Alpha virt. eigenvalues -- 2.52058 2.53598 2.54964 2.55256 2.56681 Alpha virt. eigenvalues -- 2.57931 2.58010 2.58774 2.59431 2.59698 Alpha virt. eigenvalues -- 2.59834 2.60383 2.61329 2.62194 2.62501 Alpha virt. eigenvalues -- 2.62754 2.65101 2.65702 2.66939 2.67362 Alpha virt. eigenvalues -- 2.68476 2.69743 2.70050 2.70290 2.70937 Alpha virt. eigenvalues -- 2.73021 2.74070 2.76036 2.77039 2.77304 Alpha virt. eigenvalues -- 2.78425 2.79656 2.80631 2.81400 2.83515 Alpha virt. eigenvalues -- 2.84476 2.84581 2.85615 2.88154 2.90015 Alpha virt. eigenvalues -- 2.90950 2.92583 2.92673 2.95235 2.95849 Alpha virt. eigenvalues -- 2.97962 2.99577 3.02939 3.05860 3.06540 Alpha virt. eigenvalues -- 3.07060 3.08514 3.10409 3.11978 3.14302 Alpha virt. eigenvalues -- 3.15382 3.19632 3.20449 3.21077 3.21527 Alpha virt. eigenvalues -- 3.25607 3.27208 3.28080 3.32251 3.33589 Alpha virt. eigenvalues -- 3.37486 3.37875 3.40591 3.41981 3.47450 Alpha virt. eigenvalues -- 3.48618 3.49394 3.49846 3.51745 3.53854 Alpha virt. eigenvalues -- 3.55991 3.57913 3.58962 3.80168 3.81383 Alpha virt. eigenvalues -- 3.85747 3.98733 4.04718 4.07758 4.09666 Alpha virt. eigenvalues -- 4.10641 4.12143 4.16227 4.16958 4.17590 Alpha virt. eigenvalues -- 4.19736 4.20904 4.24801 4.30613 4.34186 Alpha virt. eigenvalues -- 4.38327 4.38889 4.43656 4.44739 4.45489 Alpha virt. eigenvalues -- 4.46105 4.50557 4.55280 4.61783 4.66085 Alpha virt. eigenvalues -- 4.66440 4.78558 4.88888 4.93177 5.34844 Alpha virt. eigenvalues -- 5.73130 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.327899 -0.000056 -0.000000 -0.000008 0.000009 -0.083546 2 F -0.000056 9.103555 -0.000001 0.000014 -0.000584 -0.000000 3 F -0.000000 -0.000001 9.081917 0.000000 -0.000000 -0.000000 4 O -0.000008 0.000014 0.000000 8.230736 -0.005511 0.003648 5 N 0.000009 -0.000584 -0.000000 -0.005511 6.770730 0.000010 6 N -0.083546 -0.000000 -0.000000 0.003648 0.000010 6.897515 7 N -0.000002 -0.000003 -0.000000 -0.018142 0.258385 0.000003 8 N 0.000000 0.000003 -0.000000 -0.000017 -0.075586 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001806 0.000740 0.000000 0.224519 -0.037808 -0.003239 11 C -0.064940 -0.006030 -0.000000 -0.064847 0.003869 -0.064653 12 C 0.002410 -0.003547 -0.000000 -0.044390 0.227171 -0.003996 13 C -0.000211 -0.059164 0.000018 -0.056252 -0.009624 0.000041 14 C 0.003251 0.000093 -0.000000 -0.004116 -0.000086 -0.006536 15 C 0.297504 -0.000038 0.000000 -0.003674 0.000329 0.441714 16 C -0.000063 0.272162 0.003390 0.003114 -0.000154 -0.000001 17 C 0.000004 0.003004 0.003275 -0.008394 0.000914 0.000002 18 C -0.089472 -0.000000 -0.000000 0.000324 -0.000005 0.433424 19 C -0.000001 -0.037143 -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 0.384939 -0.000000 22 C 0.320035 0.000000 0.000000 -0.000011 -0.000000 -0.112781 23 C -0.000000 0.002582 0.288345 -0.000016 0.000014 0.000000 24 C 0.002975 -0.000000 -0.000000 0.000018 -0.000000 -0.067846 25 C 0.000000 -0.000000 0.000000 0.000279 -0.111099 -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 -0.008874 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 -0.000998 0.013228 0.000000 0.003183 -0.000015 0.003778 33 H -0.001713 0.000157 0.000000 -0.000465 -0.037336 0.002210 34 H 0.001443 0.012532 0.000000 0.003484 -0.033216 0.000170 35 H 0.000237 -0.000002 -0.000000 0.007927 -0.000002 0.007548 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 0.288308 -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 -0.040839 -0.000000 43 H -0.028482 0.000000 -0.000000 -0.000000 0.000000 0.003891 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 0.017841 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 -0.001806 -0.064940 0.002410 2 F -0.000003 0.000003 0.000000 0.000740 -0.006030 -0.003547 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018142 -0.000017 -0.000000 0.224519 -0.064847 -0.044390 5 N 0.258385 -0.075586 0.000000 -0.037808 0.003869 0.227171 6 N 0.000003 0.000000 -0.000000 -0.003239 -0.064653 -0.003996 7 N 6.840892 -0.064708 -0.000000 -0.000391 -0.000001 -0.058109 8 N -0.064708 6.758237 0.000000 -0.000180 0.000001 0.005374 9 N -0.000000 0.000000 6.733170 -0.000000 0.000000 0.000000 10 C -0.000391 -0.000180 -0.000000 4.955994 0.348051 0.338541 11 C -0.000001 0.000001 0.000000 0.348051 5.163762 -0.055154 12 C -0.058109 0.005374 0.000000 0.338541 -0.055154 5.069170 13 C -0.001052 -0.000420 -0.000000 0.284184 -0.069582 -0.069420 14 C -0.000001 -0.000000 -0.000000 -0.046856 0.354873 0.005327 15 C -0.000023 -0.000000 0.000000 -0.040396 0.321567 -0.008040 16 C -0.000019 -0.000066 0.000000 -0.051058 -0.000268 -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 0.458845 -0.000000 0.002254 -0.000010 -0.000001 0.000000 44 H -0.000000 0.494101 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002254 -0.000000 0.527570 -0.000130 -0.004136 0.000014 46 H -0.000010 -0.000000 -0.000130 0.517234 0.000014 -0.004146 47 H -0.000001 0.000000 -0.004136 0.000014 0.512788 -0.000132 48 H 0.000000 0.000000 0.000014 -0.004146 -0.000132 0.514979 Mulliken charges: 1 1 S 0.314105 2 F -0.301586 3 F -0.295530 4 O -0.581423 5 N -0.290712 6 N -0.465751 7 N -0.327055 8 N -0.514925 9 N -0.533503 10 C 0.215738 11 C -0.151505 12 C -0.116792 13 C -0.016577 14 C -0.383384 15 C 0.030178 16 C 0.342707 17 C -0.151435 18 C 0.255075 19 C -0.243727 20 C -0.194880 21 C 0.278752 22 C -0.394673 23 C 0.361954 24 C 0.046207 25 C 0.207410 26 C -0.156868 27 C -0.146386 28 C -0.118492 29 C -0.112821 30 C 0.030433 31 C 0.279263 32 H 0.165492 33 H 0.199358 34 H 0.186548 35 H 0.162594 36 H 0.145796 37 H 0.147480 38 H 0.351233 39 H 0.164409 40 H 0.181369 41 H 0.167803 42 H 0.200872 43 H 0.205592 44 H 0.177054 45 H 0.162586 46 H 0.168863 47 H 0.175307 48 H 0.173846 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.314105 2 F -0.301586 3 F -0.295530 4 O -0.230190 5 N -0.290712 6 N -0.465751 7 N -0.327055 8 N -0.514925 9 N -0.533503 10 C 0.215738 11 C 0.013987 12 C 0.269114 13 C -0.016577 14 C 0.072486 15 C 0.030178 16 C 0.342707 17 C 0.012975 18 C 0.255075 19 C -0.062358 20 C -0.027077 21 C 0.479625 22 C -0.189081 23 C 0.361954 24 C 0.046207 25 C 0.384464 26 C 0.005718 27 C 0.022477 28 C 0.056815 29 C 0.061025 30 C 0.030433 31 C 0.279263 Electronic spatial extent (au): = 17293.8111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3079 Y= -3.4319 Z= 5.4786 Tot= 8.3646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.0090 YY= -190.4252 ZZ= -165.4478 XY= -5.4708 XZ= 25.9368 YZ= -6.2614 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.0483 YY= 11.5354 ZZ= 36.5129 XY= -5.4708 XZ= 25.9368 YZ= -6.2614 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -613.8114 YYY= 8.3865 ZZZ= -36.4924 XYY= 11.2532 XXY= -148.5426 XXZ= 226.1532 XZZ= -28.3250 YZZ= 13.6552 YYZ= -35.7642 XYZ= 22.7493 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25247.4325 YYYY= -2989.1320 ZZZZ= -1922.4662 XXXY= -767.1691 XXXZ= 1655.4168 YYYX= 340.1539 YYYZ= 48.3294 ZZZX= 44.1495 ZZZY= 152.0644 XXYY= -3874.9288 XXZZ= -3344.7818 YYZZ= -808.3300 XXYZ= 99.7549 YYXZ= 59.4974 ZZXY= -53.0984 N-N= 3.099006727249D+03 E-N=-1.039767513896D+04 KE= 1.781246734782D+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 0.001190299 0.000560954 -0.001311511 2 9 -0.000436246 0.000002343 -0.001851086 3 9 -0.002213371 -0.000282005 -0.000612058 4 8 0.001397363 0.001350463 -0.001953017 5 7 -0.001855381 0.001057653 0.000953309 6 7 0.000932714 0.000477474 -0.001893032 7 7 -0.000796070 0.001332171 0.000244087 8 7 -0.000238505 0.001220387 -0.001145464 9 7 0.001349322 0.000472657 -0.000643142 10 6 -0.001352692 -0.000803039 0.002241530 11 6 -0.000481013 0.000024037 0.000443433 12 6 0.000103831 -0.001233791 0.000753989 13 6 0.000346233 0.000159257 -0.000566975 14 6 -0.000170837 -0.000012238 0.000427095 15 6 -0.001749326 -0.000849328 0.002387043 16 6 0.000457066 -0.000365246 0.002219328 17 6 0.000601490 -0.000002860 0.000275725 18 6 0.000263223 -0.000052131 0.000627357 19 6 -0.000734553 -0.000082636 -0.000079318 20 6 -0.001010073 0.000087197 -0.000882165 21 6 0.001426686 -0.004387659 0.002751251 22 6 -0.000132407 -0.000263599 0.000122917 23 6 0.003293897 0.000342666 0.001076581 24 6 -0.000735018 -0.000093113 0.000269642 25 6 0.001287368 0.001330663 -0.002990282 26 6 0.000555623 -0.000442225 0.001275951 27 6 0.000414074 0.000146371 -0.000285011 28 6 0.001270337 -0.000067526 0.000804418 29 6 -0.000266427 0.000666725 -0.002156435 30 6 -0.000177063 -0.000079152 0.000135960 31 6 -0.002364502 -0.000752763 0.000929892 32 1 0.000415499 0.000025316 -0.000474320 33 1 -0.000380025 0.000356253 0.000443621 34 1 0.000320467 0.000341714 -0.000217662 35 1 -0.000067524 -0.000480131 -0.000403639 36 1 0.000110878 -0.000079899 -0.000036353 37 1 -0.000147471 0.000085102 0.000003676 38 1 -0.000748982 -0.000119579 -0.000303205 39 1 -0.000606867 0.000155918 -0.000390552 40 1 0.000067895 -0.000029691 0.000270574 41 1 0.000279991 0.000063843 -0.000262380 42 1 0.000316637 -0.000085923 0.000057241 43 1 0.000027996 -0.000106384 0.000349609 44 1 0.000102796 0.000107078 -0.000329989 45 1 0.000213293 0.000237139 -0.000272972 46 1 0.000753023 0.000336604 -0.000437463 47 1 -0.000382547 -0.000223734 0.000494362 48 1 -0.000451101 -0.000045332 -0.000060560 ------------------------------------------------------------------- Cartesian Forces: Max 0.004387659 RMS 0.000995662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003706822 RMS 0.000634801 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=-6.52370161D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07750696 RMS(Int)= 0.00160785 Iteration 2 RMS(Cart)= 0.00307194 RMS(Int)= 0.00000678 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30741 -0.00091 0.00000 -0.00290 -0.00290 3.30451 R2 3.23730 -0.00099 0.00000 -0.00331 -0.00331 3.23399 R3 2.55707 -0.00188 0.00000 -0.00345 -0.00345 2.55361 R4 2.52469 0.00231 0.00000 0.00397 0.00397 2.52866 R5 2.64708 0.00255 0.00000 0.00559 0.00559 2.65267 R6 1.84453 0.00002 0.00000 0.00004 0.00004 1.84457 R7 2.54836 0.00182 0.00000 0.00295 0.00295 2.55131 R8 2.73271 0.00047 0.00000 0.00122 0.00122 2.73393 R9 2.53848 -0.00212 0.00000 -0.00386 -0.00386 2.53462 R10 2.44823 0.00248 0.00000 0.00383 0.00383 2.45206 R11 2.59862 0.00146 0.00000 0.00311 0.00311 2.60173 R12 2.50095 -0.00089 0.00000 -0.00152 -0.00152 2.49943 R13 2.49434 0.00371 0.00000 0.00620 0.00620 2.50054 R14 2.55359 0.00153 0.00000 0.00306 0.00306 2.55665 R15 2.19576 0.00157 0.00000 0.00124 0.00124 2.19699 R16 2.94923 0.00069 0.00000 0.00258 0.00258 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 2.89794 R19 2.89009 0.00029 0.00000 0.00097 0.00097 2.89106 R20 2.84139 0.00078 0.00000 0.00242 0.00242 2.84381 R21 2.07002 -0.00059 0.00000 -0.00171 -0.00171 2.06831 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 0.00042 0.00000 0.00092 0.00092 2.63544 R25 2.63804 0.00064 0.00000 0.00142 0.00142 2.63946 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 2.77741 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 0.00029 0.00029 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 0.00081 0.00081 2.04255 R40 2.64811 0.00110 0.00000 0.00242 0.00242 2.65053 R41 2.64814 0.00146 0.00000 0.00319 0.00319 2.65134 R42 2.04310 0.00031 0.00000 0.00086 0.00086 2.04396 R43 2.61627 -0.00025 0.00000 -0.00050 -0.00050 2.61577 R44 2.05133 -0.00034 0.00000 -0.00096 -0.00096 2.05038 R45 2.61800 -0.00045 0.00000 -0.00094 -0.00094 2.61706 R46 2.04966 -0.00040 0.00000 -0.00112 -0.00112 2.04853 R47 2.64823 0.00114 0.00000 0.00252 0.00252 2.65074 R48 2.05015 -0.00005 0.00000 -0.00014 -0.00014 2.05001 R49 2.64650 0.00078 0.00000 0.00172 0.00172 2.64822 R50 2.05036 0.00003 0.00000 0.00008 0.00008 2.05044 R51 2.70157 -0.00108 0.00000 -0.00262 -0.00262 2.69895 A1 1.56032 0.00107 0.00000 0.00321 0.00321 1.56354 A2 1.87396 -0.00032 0.00000 -0.00200 -0.00200 1.87196 A3 2.09556 -0.00024 0.00000 -0.00059 -0.00059 2.09497 A4 1.90908 0.00064 0.00000 0.00201 0.00201 1.91109 A5 2.27737 -0.00040 0.00000 -0.00122 -0.00122 2.27615 A6 1.95873 -0.00075 0.00000 -0.00161 -0.00160 1.95713 A7 1.79064 0.00153 0.00000 0.00519 0.00519 1.79583 A8 1.78865 0.00133 0.00000 0.00734 0.00734 1.79599 A9 1.87348 0.00069 0.00000 0.00648 0.00648 1.87996 A10 1.90481 -0.00010 0.00000 -0.00018 -0.00018 1.90463 A11 1.93303 -0.00051 0.00000 -0.00524 -0.00524 1.92780 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 0.00435 0.00432 1.94125 A16 1.96540 0.00032 0.00000 0.00595 0.00592 1.97132 A17 1.85632 -0.00017 0.00000 -0.00327 -0.00325 1.85307 A18 1.91796 -0.00011 0.00000 0.00253 0.00249 1.92045 A19 1.90852 -0.00034 0.00000 -0.00775 -0.00774 1.90078 A20 1.87610 -0.00004 0.00000 -0.00275 -0.00274 1.87337 A21 1.94500 -0.00054 0.00000 -0.00223 -0.00223 1.94277 A22 1.89565 -0.00035 0.00000 -0.00544 -0.00543 1.89022 A23 1.87947 0.00028 0.00000 0.00228 0.00228 1.88175 A24 1.88982 0.00061 0.00000 0.00384 0.00383 1.89365 A25 1.94423 0.00027 0.00000 0.00344 0.00344 1.94767 A26 1.90900 -0.00029 0.00000 -0.00222 -0.00223 1.90678 A27 2.15069 -0.00047 0.00000 -0.00196 -0.00196 2.14873 A28 2.10299 0.00046 0.00000 0.00177 0.00177 2.10476 A29 2.02946 0.00001 0.00000 0.00019 0.00019 2.02965 A30 1.91592 0.00095 0.00000 0.00677 0.00676 1.92269 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 -0.00149 1.90040 A34 1.89833 -0.00028 0.00000 -0.00104 -0.00104 1.89729 A35 1.89358 -0.00007 0.00000 -0.00210 -0.00210 1.89148 A36 1.98284 -0.00050 0.00000 -0.00142 -0.00143 1.98140 A37 2.11182 -0.00013 0.00000 -0.00090 -0.00092 2.11089 A38 2.18839 0.00063 0.00000 0.00215 0.00213 2.19052 A39 2.08245 -0.00007 0.00000 -0.00031 -0.00031 2.08214 A40 2.04216 0.00010 0.00000 0.00038 0.00037 2.04253 A41 2.15857 -0.00003 0.00000 -0.00007 -0.00007 2.15850 A42 2.13338 0.00006 0.00000 0.00045 0.00044 2.13383 A43 2.04931 0.00070 0.00000 0.00432 0.00431 2.05362 A44 2.10046 -0.00075 0.00000 -0.00472 -0.00472 2.09573 A45 1.99944 0.00023 0.00000 0.00102 0.00101 2.00045 A46 2.07244 0.00126 0.00000 0.00498 0.00498 2.07742 A47 2.21128 -0.00149 0.00000 -0.00597 -0.00597 2.20531 A48 2.05011 -0.00026 0.00000 -0.00123 -0.00123 2.04888 A49 2.11175 -0.00011 0.00000 -0.00085 -0.00086 2.11090 A50 2.12132 0.00037 0.00000 0.00208 0.00208 2.12340 A51 2.06917 -0.00047 0.00000 -0.00205 -0.00205 2.06712 A52 2.12364 -0.00013 0.00000 -0.00122 -0.00122 2.12242 A53 2.09038 0.00060 0.00000 0.00327 0.00327 2.09365 A54 1.93009 -0.00148 0.00000 -0.00604 -0.00605 1.92405 A55 2.14286 0.00047 0.00000 0.00133 0.00133 2.14419 A56 2.21022 0.00101 0.00000 0.00471 0.00471 2.21494 A57 1.92342 -0.00005 0.00000 -0.00119 -0.00119 1.92223 A58 2.10918 -0.00020 0.00000 -0.00081 -0.00080 2.10838 A59 2.25056 0.00025 0.00000 0.00199 0.00199 2.25255 A60 2.07039 -0.00020 0.00000 -0.00077 -0.00077 2.06962 A61 2.08713 -0.00049 0.00000 -0.00193 -0.00193 2.08519 A62 2.12566 0.00069 0.00000 0.00271 0.00271 2.12837 A63 2.12897 -0.00129 0.00000 -0.00517 -0.00517 2.12380 A64 2.08072 0.00118 0.00000 0.00465 0.00465 2.08537 A65 2.07349 0.00011 0.00000 0.00052 0.00052 2.07402 A66 2.00625 -0.00202 0.00000 -0.00847 -0.00847 1.99778 A67 2.12191 0.00082 0.00000 0.00304 0.00304 2.12495 A68 2.15501 0.00120 0.00000 0.00543 0.00543 2.16044 A69 2.10943 -0.00016 0.00000 -0.00057 -0.00057 2.10886 A70 2.09893 0.00031 0.00000 0.00175 0.00175 2.10068 A71 2.07479 -0.00015 0.00000 -0.00117 -0.00117 2.07362 A72 2.10742 0.00038 0.00000 0.00180 0.00180 2.10922 A73 2.06836 0.00067 0.00000 0.00447 0.00447 2.07284 A74 2.10740 -0.00106 0.00000 -0.00627 -0.00627 2.10113 A75 2.09296 -0.00053 0.00000 -0.00222 -0.00222 2.09074 A76 2.10259 -0.00041 0.00000 -0.00312 -0.00312 2.09947 A77 2.08763 0.00094 0.00000 0.00534 0.00534 2.09297 A78 2.09458 -0.00099 0.00000 -0.00438 -0.00438 2.09020 A79 2.10133 0.00003 0.00000 -0.00072 -0.00072 2.10061 A80 2.08727 0.00096 0.00000 0.00510 0.00510 2.09238 A81 2.08848 0.00118 0.00000 0.00485 0.00485 2.09333 A82 2.09534 -0.00034 0.00000 -0.00142 -0.00143 2.09392 A83 2.09936 -0.00084 0.00000 -0.00343 -0.00343 2.09594 A84 3.14030 0.00004 0.00000 0.00254 0.00254 3.14284 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 -0.01093 -0.01091 3.12001 D3 -0.00505 0.00005 0.00000 0.00239 0.00239 -0.00266 D4 3.13116 0.00003 0.00000 0.00144 0.00144 3.13260 D5 -2.77765 -0.00049 0.00000 -0.02813 -0.02814 -2.80579 D6 -0.69782 -0.00049 0.00000 -0.02472 -0.02472 -0.72254 D7 1.42727 -0.00042 0.00000 -0.02757 -0.02756 1.39971 D8 3.09855 -0.00005 0.00000 -0.00158 -0.00160 3.09694 D9 0.00350 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-0.00408 -3.14109 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 -0.05684 -0.05684 -0.94629 D31 1.26897 0.00009 0.00000 -0.04583 -0.04582 1.22315 D32 -2.96362 0.00011 0.00000 -0.04794 -0.04794 -3.01156 D33 -2.95978 -0.00035 0.00000 -0.06032 -0.06033 -3.02011 D34 -0.80135 -0.00003 0.00000 -0.04932 -0.04931 -0.85066 D35 1.24924 -0.00001 0.00000 -0.05143 -0.05143 1.19781 D36 1.20666 -0.00054 0.00000 -0.06005 -0.06006 1.14660 D37 -2.91811 -0.00022 0.00000 -0.04905 -0.04904 -2.96714 D38 -0.86752 -0.00020 0.00000 -0.05115 -0.05115 -0.91867 D39 1.17721 -0.00067 0.00000 -0.05240 -0.05240 1.12481 D40 -0.90664 -0.00030 0.00000 -0.04682 -0.04681 -0.95345 D41 -3.00648 -0.00050 0.00000 -0.04867 -0.04867 -3.05515 D42 -3.05502 -0.00006 0.00000 -0.04474 -0.04474 -3.09977 D43 1.14432 0.00031 0.00000 -0.03916 -0.03916 1.10516 D44 -0.95553 0.00011 0.00000 -0.04101 -0.04101 -0.99654 D45 -0.95147 -0.00021 0.00000 -0.04609 -0.04609 -0.99756 D46 -3.03532 0.00016 0.00000 -0.04050 -0.04050 -3.07582 D47 1.14802 -0.00004 0.00000 -0.04235 -0.04236 1.10567 D48 -3.07255 -0.00008 0.00000 -0.07209 -0.07209 3.13854 D49 0.07871 -0.00007 0.00000 -0.07189 -0.07189 0.00682 D50 1.15157 -0.00051 0.00000 -0.07613 -0.07614 1.07544 D51 -1.98035 -0.00051 0.00000 -0.07594 -0.07594 -2.05629 D52 -0.96060 -0.00029 0.00000 -0.07544 -0.07544 -1.03604 D53 2.19066 -0.00029 0.00000 -0.07524 -0.07524 2.11542 D54 1.12121 0.00029 0.00000 0.01070 0.01070 1.13192 D55 -0.97864 0.00016 0.00000 0.00839 0.00839 -0.97025 D56 -3.07223 0.00039 0.00000 0.01246 0.01246 -3.05978 D57 -1.06412 -0.00026 0.00000 -0.00190 -0.00190 -1.06602 D58 3.11922 -0.00039 0.00000 -0.00421 -0.00421 3.11500 D59 1.02562 -0.00016 0.00000 -0.00014 -0.00015 1.02548 D60 -3.11952 0.00006 0.00000 0.00455 0.00455 -3.11497 D61 1.06382 -0.00007 0.00000 0.00224 0.00223 1.06605 D62 -1.02978 0.00016 0.00000 0.00631 0.00630 -1.02347 D63 1.93447 -0.00013 0.00000 0.00066 0.00066 1.93513 D64 -1.22622 -0.00028 0.00000 -0.01111 -0.01112 -1.23734 D65 -2.17980 0.00042 0.00000 0.01252 0.01253 -2.16727 D66 0.94269 0.00026 0.00000 0.00075 0.00075 0.94344 D67 -0.10438 -0.00007 0.00000 0.00302 0.00302 -0.10137 D68 3.01811 -0.00023 0.00000 -0.00876 -0.00876 3.00935 D69 0.00455 -0.00018 0.00000 -0.00773 -0.00773 -0.00318 D70 -3.13730 -0.00003 0.00000 -0.00123 -0.00123 -3.13853 D71 3.13685 -0.00018 0.00000 -0.00791 -0.00791 3.12894 D72 -0.00500 -0.00003 0.00000 -0.00141 -0.00141 -0.00641 D73 3.13627 0.00003 0.00000 0.00171 0.00171 3.13799 D74 0.00402 -0.00008 0.00000 -0.00350 -0.00351 0.00052 D75 0.00370 0.00004 0.00000 0.00191 0.00191 0.00561 D76 -3.12855 -0.00007 0.00000 -0.00330 -0.00331 -3.13186 D77 -3.13945 0.00015 0.00000 0.00676 0.00676 -3.13269 D78 0.00249 0.00013 0.00000 0.00547 0.00547 0.00796 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 -0.00115 -0.00115 3.14058 D83 3.13202 0.00009 0.00000 0.00401 0.00399 3.13602 D84 -0.00947 0.00010 0.00000 0.00425 0.00424 -0.00523 D85 0.00311 -0.00007 0.00000 -0.00386 -0.00386 -0.00075 D86 -3.13254 -0.00005 0.00000 -0.00280 -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 0.00166 0.00282 D89 -3.02455 0.00000 0.00000 -0.00065 -0.00065 -3.02519 D90 0.11840 -0.00001 0.00000 -0.00121 -0.00121 0.11719 D91 0.12524 -0.00007 0.00000 -0.00527 -0.00527 0.11997 D92 -3.01500 -0.00008 0.00000 -0.00583 -0.00583 -3.02083 D93 3.14118 0.00002 0.00000 0.00077 0.00077 -3.14124 D94 0.00172 0.00000 0.00000 0.00021 0.00021 0.00193 D95 -0.00075 0.00005 0.00000 0.00206 0.00206 0.00131 D96 -3.14021 0.00003 0.00000 0.00150 0.00151 -3.13871 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 -0.00052 -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 -0.00287 -0.00287 0.01459 D103 0.00592 -0.00001 0.00000 -0.00053 -0.00053 0.00540 D104 -3.12548 -0.00005 0.00000 -0.00231 -0.00231 -3.12779 D105 3.13512 0.00003 0.00000 0.00155 0.00155 3.13667 D106 -0.00462 0.00004 0.00000 0.00169 0.00169 -0.00293 D107 -0.00517 0.00002 0.00000 0.00102 0.00102 -0.00415 D108 3.13828 0.00003 0.00000 0.00115 0.00115 3.13943 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 0.00143 0.00143 3.13036 D112 -0.00812 0.00002 0.00000 0.00097 0.00097 -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 -0.00003 -0.00003 -3.14103 D119 3.13555 0.00002 0.00000 0.00116 0.00117 3.13672 D120 -0.00392 0.00001 0.00000 0.00041 0.00041 -0.00351 D121 0.00227 -0.00000 0.00000 -0.00025 -0.00025 0.00203 D122 -3.14145 0.00001 0.00000 0.00051 0.00051 -3.14094 D123 -3.14035 -0.00002 0.00000 -0.00088 -0.00088 -3.14123 D124 -0.00088 -0.00000 0.00000 -0.00012 -0.00012 -0.00101 Item Value Threshold Converged? Maximum Force 0.003707 0.000002 NO RMS Force 0.000635 0.000001 NO Maximum Displacement 0.440490 0.000006 NO RMS Displacement 0.077734 0.000004 NO Predicted change in Energy=-3.528797D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.765465 -1.690899 2.600581 2 9 0 -3.566749 -1.248666 1.706925 3 9 0 -6.976451 -1.148289 -1.490724 4 8 0 -0.865100 0.294123 -1.214856 5 7 0 -2.119708 2.053345 0.728285 6 7 0 1.540398 -1.018516 0.255292 7 7 0 -1.741079 2.750333 -0.364235 8 7 0 -3.470410 3.770194 0.651234 9 7 0 8.619358 0.948095 -1.720825 10 6 0 -1.561958 -0.206436 -0.103868 11 6 0 -0.893530 -1.556993 0.307394 12 6 0 -1.459672 0.808858 1.057897 13 6 0 -3.030522 -0.462847 -0.463413 14 6 0 -0.825076 -2.524089 -0.876069 15 6 0 0.475650 -1.375971 0.905093 16 6 0 -3.960987 -0.965280 0.445846 17 6 0 -3.501812 -0.206760 -1.753063 18 6 0 2.650380 -0.964277 1.068010 19 6 0 -5.288122 -1.204362 0.132905 20 6 0 -4.825071 -0.430559 -2.117890 21 6 0 -3.151686 2.673450 1.319447 22 6 0 2.416475 -1.299103 2.378331 23 6 0 -5.698349 -0.926379 -1.162476 24 6 0 3.940171 -0.564237 0.487889 25 6 0 -2.584340 3.769274 -0.371152 26 6 0 5.130349 -0.621932 1.227781 27 6 0 3.989670 -0.111152 -0.839043 28 6 0 6.334410 -0.233856 0.665943 29 6 0 5.188719 0.278339 -1.412187 30 6 0 6.370186 0.220162 -0.660780 31 6 0 7.610511 0.620884 -1.244593 32 1 0 -1.533203 -1.990079 1.082756 33 1 0 -0.403165 1.019143 1.242644 34 1 0 -1.913762 0.421951 1.969741 35 1 0 -0.169816 -2.124093 -1.651096 36 1 0 -1.819310 -2.683720 -1.301107 37 1 0 -0.431493 -3.489562 -0.548202 38 1 0 -1.065887 1.247319 -1.277169 39 1 0 -2.794804 0.175700 -2.480678 40 1 0 -5.974129 -1.594351 0.875401 41 1 0 -5.179845 -0.227111 -3.122100 42 1 0 -3.624222 2.299790 2.217429 43 1 0 3.109140 -1.330058 3.207509 44 1 0 -2.548516 4.532538 -1.136687 45 1 0 5.122648 -0.980492 2.251807 46 1 0 3.069474 -0.068928 -1.410526 47 1 0 7.249899 -0.283045 1.245854 48 1 0 5.217469 0.629360 -2.438480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445478 0.000000 3 F 8.773281 4.675586 0.000000 4 O 4.599632 4.268010 6.285321 0.000000 5 N 5.084199 3.735631 6.225946 2.905977 0.000000 6 N 2.559883 5.314430 8.694949 3.109788 4.801712 7 N 5.898936 4.859503 6.623998 2.742966 1.350094 8 N 7.180956 5.129592 6.408727 4.727896 2.185841 9 N 9.344650 12.848208 15.737758 9.520433 11.070107 10 C 3.864527 2.895583 5.668086 1.403733 2.471876 11 C 2.833532 3.033125 6.356272 2.396807 3.836039 12 C 3.685091 3.015695 6.384414 2.404969 1.446733 13 C 5.030477 2.369687 4.134676 2.413861 2.929325 14 C 3.912943 3.976850 6.333249 2.838785 5.020252 15 C 1.748672 4.123122 7.831065 3.013471 4.304341 16 C 5.244879 1.351314 3.588429 3.732096 3.547136 17 C 6.274276 3.614042 3.609490 2.737298 3.629789 18 C 2.535676 6.256339 9.962773 4.376488 5.654661 19 C 6.555308 2.332943 2.343026 4.860560 4.583228 20 C 7.423376 4.108756 2.353064 4.125773 4.646448 21 C 6.002743 3.963006 6.093569 4.160813 1.341261 22 C 1.711354 6.020988 10.159694 5.120361 5.876948 23 C 7.518376 3.589018 1.338109 4.985245 5.025972 24 C 3.976379 7.635989 11.109845 5.169792 6.605426 25 C 7.061578 5.519352 6.687788 3.967909 2.090229 26 C 4.698880 8.732805 12.419417 6.538428 7.744025 27 C 4.972133 8.054524 11.034317 4.886131 6.668288 28 C 6.072804 10.007319 13.515415 7.459834 8.758270 29 C 6.288511 9.419066 12.248787 6.057055 7.819551 30 C 6.760290 10.320182 13.442254 7.256848 8.795930 31 C 8.184397 11.710585 14.695918 8.481960 10.031020 32 H 2.770772 2.252684 6.079503 3.308014 4.101086 33 H 3.248695 3.920048 7.441583 2.603526 2.068975 34 H 3.469922 2.364826 6.330189 3.355249 2.060357 35 H 4.374833 4.856112 6.878095 2.553721 5.187920 36 H 4.784342 3.763134 5.384199 3.128179 5.162214 37 H 3.818734 4.465091 7.014726 3.866356 5.933237 38 H 5.198453 4.624831 6.381168 0.976105 2.404592 39 H 6.479112 4.490070 4.496568 2.310862 3.778723 40 H 6.957564 2.570293 2.608097 5.834183 5.308850 41 H 8.380839 5.192796 2.595718 4.746186 5.421289 42 H 5.944894 3.585451 6.072651 4.839012 2.131161 43 H 2.447730 6.842944 11.127695 6.163592 6.703344 44 H 7.980026 6.522671 7.211362 4.561158 3.131836 45 H 4.428472 8.710593 12.665816 7.035306 7.998563 46 H 4.901859 7.426286 10.104061 3.956130 6.000514 47 H 6.772387 10.869447 14.512978 8.499496 9.670374 48 H 7.113092 9.893121 12.359206 6.213476 8.117284 6 7 8 9 10 6 N 0.000000 7 N 5.035488 0.000000 8 N 6.942385 2.249862 0.000000 9 N 7.608171 10.603163 12.639359 0.000000 10 C 3.226931 2.973611 4.475037 10.373364 0.000000 11 C 2.493327 4.441000 5.927685 10.044112 1.562029 12 C 3.603318 2.423010 3.602492 10.455981 1.546280 13 C 4.660324 3.463672 4.399383 11.802185 1.533526 14 C 3.023607 5.377785 6.996317 10.097872 2.551628 15 C 1.297576 4.852985 6.489903 8.866606 2.556884 16 C 5.504942 4.403408 4.765245 12.908158 2.575533 17 C 5.487834 3.711256 4.647342 12.176103 2.546150 18 C 1.376776 5.927442 7.749385 6.860283 4.437500 19 C 6.832145 5.335567 5.321555 14.194626 3.864740 20 C 6.818862 4.764912 5.210516 13.520763 3.841148 21 C 6.064544 2.197842 1.323231 12.279152 3.584244 22 C 2.313770 6.419101 7.958395 7.767157 4.814889 23 C 7.376857 5.460347 5.505548 14.450680 4.329977 24 C 2.453442 6.632427 8.586657 5.390766 5.545414 25 C 6.350499 1.322640 1.352920 11.632004 4.113755 26 C 3.740422 7.818133 9.674514 4.830368 6.836146 27 C 2.831927 6.423008 8.540407 4.830482 5.600905 28 C 4.875128 8.670651 10.590898 3.509224 7.933851 29 C 4.215751 7.431760 9.561969 3.509005 6.893355 30 C 5.069553 8.501902 10.543312 2.590822 7.963105 31 C 6.464020 9.631294 11.674721 1.162599 9.280081 32 H 3.328011 4.960695 6.092595 10.934690 2.142495 33 H 2.984018 2.714608 4.162455 9.497006 2.158226 34 H 4.116492 3.301307 3.920758 11.173349 2.195106 35 H 2.789525 5.280616 7.137034 9.310896 2.830085 36 H 4.059917 5.514778 6.941957 11.060382 2.763430 37 H 3.261905 6.378491 7.961012 10.148190 3.500614 38 H 3.778249 1.883715 3.983135 9.700018 1.932906 39 H 5.263617 3.495483 4.815153 11.465473 2.704656 40 H 7.562027 6.191260 5.924290 15.039092 4.727847 41 H 7.562722 5.319407 5.756619 13.919866 4.711609 42 H 6.444723 3.227105 2.153767 12.932215 3.990304 43 H 3.357617 7.275409 8.708478 7.735694 5.834972 44 H 7.033564 2.103542 2.151213 11.743546 4.949534 45 H 4.101223 8.238536 9.948441 5.632782 7.129679 46 H 2.452496 5.673128 7.858739 5.650827 4.814189 47 H 5.841278 9.624524 11.476382 3.491749 8.914956 48 H 4.846932 7.564550 9.741170 3.491342 7.218698 11 12 13 14 15 11 C 0.000000 12 C 2.545785 0.000000 13 C 2.521514 2.529662 0.000000 14 C 1.529885 3.905314 3.046802 0.000000 15 C 1.504881 2.922721 3.872964 2.486484 0.000000 16 C 3.127072 3.127099 1.394616 3.743165 4.479210 17 C 3.587721 3.619850 1.396743 3.647472 4.924739 18 C 3.672757 4.476230 5.905027 4.276827 2.219343 19 C 4.412168 4.423313 2.449938 4.762194 5.817800 20 C 4.754772 4.790374 2.441052 4.682408 6.174938 21 C 4.901037 2.531407 3.609658 6.103100 5.452253 22 C 3.912981 4.605601 6.200372 4.753879 2.437856 23 C 5.064037 5.089940 2.796578 5.136487 6.526503 24 C 4.937895 5.600768 7.036037 5.330007 3.582719 25 C 5.629243 3.474351 4.256576 6.554111 6.120938 26 C 6.165109 6.745695 8.335782 6.596323 4.726407 27 C 5.220193 5.842956 7.039026 5.385668 4.121906 28 C 7.356791 7.873284 9.435563 7.673410 5.973834 29 C 6.581729 7.112234 8.306952 6.656331 5.506318 30 C 7.540373 8.037854 9.427554 7.703834 6.304376 31 C 8.914624 9.359755 10.724566 9.010316 7.714585 32 H 1.094501 2.800013 2.639136 2.150258 2.108124 33 H 2.784175 1.092959 3.465536 4.149874 2.573486 34 H 2.778577 1.089658 2.819621 4.238282 3.174160 35 H 2.163573 4.195781 3.514821 1.090884 2.740514 36 H 2.171142 4.229934 2.664778 1.092996 3.441565 37 H 2.163411 4.702460 3.990382 1.092951 2.720706 38 H 3.225633 2.408287 2.728856 3.800314 3.744362 39 H 3.793469 3.834707 2.129004 3.707217 4.956510 40 H 5.112388 5.117523 3.426010 5.517682 6.453544 41 H 5.648230 5.690807 3.426918 5.411541 7.037242 42 H 5.097027 2.872746 3.895069 6.377677 5.660601 43 H 4.948084 5.483598 7.205775 5.794772 3.498357 44 H 6.473541 4.457305 5.063546 7.268711 6.944416 45 H 6.348819 6.924892 8.608982 6.895051 4.854342 46 H 4.568477 5.232283 6.185640 4.634757 3.714615 47 H 8.295728 8.779762 10.423099 8.644655 6.870302 48 H 7.047289 7.539303 8.551209 6.992691 6.138866 16 17 18 19 20 16 C 0.000000 17 C 2.370948 0.000000 18 C 6.640576 6.810415 0.000000 19 C 1.384334 2.782623 7.996991 0.000000 20 C 2.757772 1.390755 8.143535 2.424720 0.000000 21 C 3.828643 4.225934 6.852754 4.583631 4.924467 22 C 6.672178 7.299846 1.372501 8.025692 8.567984 23 C 2.367834 2.385670 8.641630 1.386930 1.386098 24 C 7.911440 7.780280 1.469740 9.257276 9.145349 25 C 4.997864 4.308164 7.202776 5.683447 5.070559 26 C 9.131357 9.141772 2.508580 10.492021 10.504309 27 C 8.098976 7.547641 2.481607 9.392402 8.912751 28 C 10.323692 10.129343 3.777202 11.675156 11.503149 29 C 9.418916 8.710731 3.760138 10.693451 10.063624 30 C 10.457678 9.941413 4.269493 11.771804 11.308421 31 C 11.801400 11.154696 5.697699 13.099762 12.510470 32 H 2.711088 3.885552 4.307534 3.952086 4.848981 33 H 4.151014 4.480928 3.645351 5.480721 5.740042 34 H 2.904789 4.095907 4.854497 4.171950 5.090306 35 H 4.484750 3.845615 4.085611 5.497783 4.975675 36 H 3.254482 3.028268 5.342970 4.034544 3.844276 37 H 4.451680 4.653529 4.299668 5.410443 5.578973 38 H 4.030629 2.876552 4.919518 5.081960 4.201612 39 H 3.350575 1.084231 6.598694 3.866784 2.149685 40 H 2.152439 3.866082 8.649638 1.083512 3.410944 41 H 3.841971 2.165749 8.911389 3.400265 1.084294 42 H 3.729960 4.697083 7.165607 4.403735 5.262303 43 H 7.599115 8.341089 2.218493 8.943322 9.597951 44 H 5.892833 4.873360 7.880620 6.483003 5.547774 45 H 9.261433 9.540385 2.741122 10.626570 10.879052 46 H 7.326454 6.581650 2.668413 8.574427 7.934417 47 H 11.260081 11.162375 4.653094 12.620993 12.535606 48 H 9.752244 8.786055 4.628726 10.970051 10.103406 21 22 23 24 25 21 C 0.000000 22 C 6.921476 0.000000 23 C 5.060060 8.861524 0.000000 24 C 7.840187 2.536818 9.785495 0.000000 25 C 2.093044 7.632578 5.689675 7.879499 0.000000 26 C 8.914036 3.024472 11.093544 1.402602 9.019739 27 C 7.963168 3.773282 9.727637 1.403026 7.648153 28 C 9.943114 4.406500 12.190570 2.423477 9.830805 29 C 9.097292 4.953956 10.956366 2.424684 8.584336 30 C 10.030253 5.213079 12.133252 2.799946 9.636577 31 C 11.252209 6.617396 13.398751 4.228168 10.705617 32 H 4.942065 4.213778 4.849841 5.687241 6.032319 33 H 3.208893 3.822881 6.132588 4.684156 3.863299 34 H 2.650394 4.677599 5.094298 6.118577 4.139326 35 H 6.382170 4.858579 5.677847 4.888804 6.496149 36 H 6.110794 5.779040 4.260799 6.392522 6.564390 37 H 6.990728 4.633965 5.889568 5.361199 7.573427 38 H 3.623095 5.654537 5.118381 5.608723 3.080069 39 H 4.561476 7.276155 3.373841 7.397282 4.172310 40 H 5.135902 8.529256 2.162218 9.975201 6.466300 41 H 5.679262 9.439702 2.144283 9.814293 5.502313 42 H 1.081335 7.033345 5.112135 8.271276 3.153012 43 H 7.667516 1.080870 9.840305 2.945068 8.439533 44 H 3.138887 8.427011 6.302530 8.409484 1.081619 45 H 9.093140 2.727800 11.346992 2.164007 9.425383 46 H 7.326405 4.036727 8.813142 2.146490 6.912142 47 H 10.813845 5.067234 13.186018 3.407034 10.758636 48 H 9.399099 5.896287 11.099712 3.408782 8.660319 26 27 28 29 30 26 C 0.000000 27 C 2.415327 0.000000 28 C 1.384207 2.788879 0.000000 29 C 2.789861 1.384888 2.427669 0.000000 30 C 2.411013 2.410063 1.402713 1.401379 0.000000 31 C 3.715969 3.716293 2.451359 2.451633 1.428223 32 H 6.804101 6.142134 8.072013 7.520285 8.389794 33 H 5.771752 4.990790 6.877319 6.234267 7.080938 34 H 7.159588 6.559267 8.376295 7.867865 8.693915 35 H 6.215800 4.691768 7.158675 5.877300 7.017684 36 H 7.677500 6.369919 8.738094 7.609113 8.712658 37 H 6.504729 5.571798 7.605999 6.821314 7.748391 38 H 6.939900 5.253195 7.793200 6.330659 7.531944 39 H 8.786178 6.986154 9.664963 8.055361 9.344039 40 H 11.152542 10.218439 12.385272 11.547692 12.571175 41 H 11.197206 9.450174 12.121360 10.520760 11.817841 42 H 9.282154 8.551375 10.392345 9.743116 10.606467 43 H 2.916513 4.316902 4.250127 5.315371 5.291622 44 H 9.545901 8.024981 10.240819 8.833964 9.917980 45 H 1.085013 3.404811 2.130915 3.874773 3.388374 46 H 3.393181 1.084038 3.872820 2.147509 3.397116 47 H 2.146547 3.873685 1.084821 3.410102 2.159251 48 H 3.874892 2.148033 3.410299 1.085044 2.157873 31 32 33 34 35 31 C 0.000000 32 H 9.789851 0.000000 33 H 8.400236 3.218380 0.000000 34 H 10.054019 2.597972 1.779666 0.000000 35 H 8.260365 3.057897 4.278799 4.757536 0.000000 36 H 9.992253 2.499159 4.710343 4.511381 1.776656 37 H 9.058397 2.474316 4.851429 4.882325 1.774643 38 H 8.699044 4.033407 2.615477 3.455799 3.508444 39 H 10.487930 4.356637 4.504938 4.543468 3.587173 40 H 13.926381 4.463341 6.164484 4.663650 6.352469 41 H 12.955204 5.838395 6.589447 6.084030 5.555427 42 H 11.875334 4.905387 3.600760 2.552117 6.816828 43 H 6.624932 5.147966 4.660014 5.461791 5.915073 44 H 10.886621 6.964288 4.754754 5.191313 7.087563 45 H 4.580248 6.832738 5.962513 7.180354 6.674628 46 H 4.596128 5.576012 4.503602 6.041507 3.843771 47 H 2.673846 8.948936 7.763060 9.219204 8.175204 48 H 2.674338 8.051841 6.730092 8.386292 6.101174 36 37 38 39 40 36 H 0.000000 37 H 1.772649 0.000000 38 H 4.002659 4.834448 0.000000 39 H 3.243340 4.770099 2.363463 0.000000 40 H 4.815229 6.028207 6.066258 4.950197 0.000000 41 H 4.543581 6.309942 4.743665 2.502418 4.298866 42 H 6.361853 7.166508 4.457016 5.222251 4.742092 43 H 6.815397 5.595079 6.647259 8.335426 9.381597 44 H 7.254870 8.317583 3.607019 4.566071 7.302198 45 H 7.982166 6.707009 7.464233 9.296195 11.198651 46 H 5.545206 4.970021 4.341831 5.966140 9.451938 47 H 9.721153 8.514939 8.823829 10.723505 13.294047 48 H 7.860431 7.242199 6.419586 8.025218 11.881859 41 42 43 44 45 41 H 0.000000 42 H 6.108662 0.000000 43 H 10.487502 7.713251 0.000000 44 H 5.789646 4.170419 9.233155 0.000000 45 H 11.644218 9.341797 2.256053 10.036042 0.000000 46 H 8.426491 7.973609 4.787302 7.267069 4.296411 47 H 13.175002 11.218802 4.700022 11.174761 2.454296 48 H 10.454904 10.131304 6.337314 8.788628 4.959778 46 47 48 46 H 0.000000 47 H 4.957636 0.000000 48 H 2.481568 4.305528 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2715775 0.0628235 0.0596972 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.3104327732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= 0.011093 -0.010893 -0.011791 Rot= 0.999999 0.000869 0.000184 -0.000708 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 3.22D-15 for 2811. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3392 1637. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3314 2886. Error on total polarization charges = 0.01045 SCF Done: E(RPBE1PBE) = -1793.75057680 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 0.000099544 -0.000002808 -0.000354210 2 9 -0.000554396 0.001065754 -0.000234088 3 9 -0.000771866 -0.000157578 -0.000203002 4 8 0.000751441 -0.002586118 0.000147449 5 7 -0.000464618 0.000686352 0.000005804 6 7 0.000846956 0.000467253 -0.000504280 7 7 -0.000214216 0.000041546 -0.000448748 8 7 -0.000939583 0.001559310 0.000141089 9 7 0.000161953 0.000015174 -0.000019713 10 6 -0.000166882 -0.001059027 -0.000231089 11 6 -0.000069084 0.000674135 0.000097143 12 6 0.000767674 -0.000702394 -0.000626093 13 6 -0.000168104 0.000248405 -0.000259019 14 6 0.000218695 0.000394434 0.000164458 15 6 -0.000430022 -0.000024674 0.000504071 16 6 0.000254966 -0.000376322 0.000902558 17 6 0.000266884 0.000544404 0.000738962 18 6 -0.000217347 -0.000253528 -0.000513325 19 6 -0.000478492 -0.000026405 -0.000292986 20 6 -0.000563102 0.000012271 -0.000136518 21 6 0.000750061 0.000006985 -0.001344772 22 6 -0.000218763 -0.000000727 0.000270869 23 6 0.001249966 0.000260473 0.000411403 24 6 -0.000365705 0.000069868 -0.000299637 25 6 -0.000596190 -0.001088793 0.001891591 26 6 -0.000119981 -0.000022092 0.000035512 27 6 -0.000151289 -0.000356450 0.000849194 28 6 0.000241935 0.000139583 -0.000316408 29 6 0.000308124 0.000152591 -0.000273738 30 6 -0.000017940 -0.000117145 0.000360557 31 6 -0.000138842 0.000037521 -0.000118103 32 1 0.000537660 -0.000014417 -0.000453975 33 1 0.000031162 0.000000469 0.000361400 34 1 -0.000472910 -0.000231915 0.000198826 35 1 0.000052827 -0.000102613 -0.000313145 36 1 0.000113317 -0.000044330 -0.000005556 37 1 0.000092026 -0.000020514 -0.000054664 38 1 0.000846178 0.001237454 0.000291133 39 1 -0.000361090 -0.000468879 -0.000363441 40 1 0.000068504 -0.000030129 -0.000012249 41 1 0.000125092 0.000004390 0.000051625 42 1 0.000006499 0.000150665 -0.000113744 43 1 -0.000186350 0.000020967 0.000035670 44 1 -0.000049821 -0.000145714 0.000151374 45 1 0.000054475 0.000048878 -0.000081440 46 1 -0.000034476 0.000045941 -0.000127992 47 1 -0.000065706 -0.000006740 -0.000024177 48 1 -0.000029168 -0.000045509 0.000115424 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586118 RMS 0.000507989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002170940 RMS 0.000521252 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= 3.45D-05 DEPred=-3.53D-04 R=-9.78D-02 Trust test=-9.78D-02 RLast= 2.85D-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 0.04586 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 0.16893 Eigenvalues --- 0.16951 0.17840 0.18360 0.21558 0.22050 Eigenvalues --- 0.22361 0.22704 0.23338 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 0.26401 0.27568 0.28037 0.29199 Eigenvalues --- 0.29472 0.29839 0.32018 0.33309 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 0.44606 0.45460 0.45478 Eigenvalues --- 0.46706 0.46742 0.47276 0.47546 0.47685 Eigenvalues --- 0.47791 0.48126 0.48241 0.48971 0.52062 Eigenvalues --- 0.52234 0.53695 0.55380 0.56696 0.58418 Eigenvalues --- 0.60953 0.65038 1.26292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.53796322D-04. DidBck=T Rises=T En-DIIS coefs: 0.48775 0.51225 Iteration 1 RMS(Cart)= 0.06608143 RMS(Int)= 0.00103122 Iteration 2 RMS(Cart)= 0.00194080 RMS(Int)= 0.00000520 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000516 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30451 -0.00042 0.00148 -0.00340 -0.00192 3.30259 R2 3.23399 -0.00035 0.00170 -0.00368 -0.00199 3.23201 R3 2.55361 -0.00060 0.00177 -0.00383 -0.00206 2.55156 R4 2.52866 0.00081 -0.00203 0.00446 0.00242 2.53108 R5 2.65267 -0.00003 -0.00287 0.00533 0.00246 2.65513 R6 1.84457 0.00101 -0.00002 0.00094 0.00092 1.84549 R7 2.55131 -0.00060 -0.00151 0.00235 0.00084 2.55214 R8 2.73393 0.00168 -0.00063 0.00319 0.00256 2.73649 R9 2.53462 0.00021 0.00198 -0.00351 -0.00154 2.53308 R10 2.45206 0.00068 -0.00196 0.00416 0.00219 2.45425 R11 2.60173 -0.00036 -0.00159 0.00265 0.00106 2.60279 R12 2.49943 0.00046 0.00078 -0.00111 -0.00033 2.49910 R13 2.50054 -0.00016 -0.00318 0.00580 0.00263 2.50317 R14 2.55665 -0.00079 -0.00157 0.00223 0.00066 2.55731 R15 2.19699 0.00015 -0.00063 0.00124 0.00061 2.19760 R16 2.95181 -0.00088 -0.00132 0.00095 -0.00038 2.95143 R17 2.92205 0.00024 -0.00078 0.00186 0.00107 2.92312 R18 2.89794 0.00057 -0.00020 0.00129 0.00109 2.89903 R19 2.89106 0.00003 -0.00050 0.00098 0.00048 2.89155 R20 2.84381 -0.00039 -0.00124 0.00176 0.00052 2.84433 R21 2.06831 -0.00063 0.00088 -0.00250 -0.00162 2.06669 R22 2.06539 0.00009 0.00037 -0.00057 -0.00020 2.06520 R23 2.05915 0.00044 0.00063 -0.00058 0.00005 2.05920 R24 2.63544 0.00055 -0.00047 0.00146 0.00099 2.63644 R25 2.63946 -0.00003 -0.00073 0.00135 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 0.00019 -0.00030 0.00075 0.00045 2.62859 R31 2.04890 -0.00016 0.00012 -0.00043 -0.00031 2.04859 R32 2.59365 0.00033 0.00011 0.00007 0.00019 2.59384 R33 2.77741 -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 0.00037 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 2.04910 R38 2.04343 -0.00015 0.00007 -0.00033 -0.00026 2.04317 R39 2.04255 -0.00009 -0.00042 0.00066 0.00024 2.04279 R40 2.65053 0.00010 -0.00124 0.00242 0.00118 2.65171 R41 2.65134 -0.00055 -0.00163 0.00249 0.00085 2.65219 R42 2.04396 -0.00021 -0.00044 0.00056 0.00012 2.04408 R43 2.61577 0.00024 0.00026 -0.00024 0.00002 2.61579 R44 2.05038 -0.00009 0.00049 -0.00104 -0.00055 2.04983 R45 2.61706 0.00031 0.00048 -0.00061 -0.00013 2.61693 R46 2.04853 0.00010 0.00057 -0.00095 -0.00037 2.04816 R47 2.65074 -0.00029 -0.00129 0.00212 0.00083 2.65157 R48 2.05001 -0.00007 0.00007 -0.00022 -0.00015 2.04987 R49 2.64822 -0.00008 -0.00088 0.00157 0.00069 2.64891 R50 2.05044 -0.00013 -0.00004 -0.00009 -0.00013 2.05030 R51 2.69895 0.00009 0.00134 -0.00241 -0.00107 2.69788 A1 1.56354 -0.00005 -0.00165 0.00294 0.00129 1.56483 A2 1.87196 0.00064 0.00103 -0.00006 0.00097 1.87293 A3 2.09497 0.00192 0.00030 0.00301 0.00331 2.09828 A4 1.91109 -0.00063 -0.00103 0.00072 -0.00031 1.91078 A5 2.27615 -0.00129 0.00063 -0.00356 -0.00293 2.27322 A6 1.95713 -0.00042 0.00082 -0.00222 -0.00140 1.95573 A7 1.79583 -0.00055 -0.00266 0.00389 0.00123 1.79706 A8 1.79599 -0.00161 -0.00376 0.00372 -0.00004 1.79595 A9 1.87996 -0.00217 -0.00332 -0.00115 -0.00447 1.87549 A10 1.90463 0.00138 0.00009 0.00352 0.00362 1.90824 A11 1.92780 0.00096 0.00268 0.00014 0.00283 1.93062 A12 1.91940 0.00026 0.00009 -0.00124 -0.00115 1.91826 A13 1.90388 0.00173 0.00064 0.00359 0.00423 1.90811 A14 1.92761 -0.00214 -0.00026 -0.00478 -0.00504 1.92257 A15 1.94125 0.00011 -0.00221 0.00394 0.00174 1.94299 A16 1.97132 -0.00031 -0.00303 0.00390 0.00088 1.97220 A17 1.85307 0.00025 0.00167 -0.00076 0.00090 1.85397 A18 1.92045 -0.00005 -0.00127 0.00114 -0.00011 1.92033 A19 1.90078 -0.00000 0.00397 -0.00639 -0.00243 1.89835 A20 1.87337 0.00002 0.00140 -0.00261 -0.00121 1.87215 A21 1.94277 0.00197 0.00114 0.00229 0.00342 1.94620 A22 1.89022 0.00007 0.00278 -0.00038 0.00238 1.89260 A23 1.88175 -0.00130 -0.00117 -0.00456 -0.00573 1.87602 A24 1.89365 -0.00028 -0.00196 0.00627 0.00429 1.89794 A25 1.94767 -0.00071 -0.00176 -0.00104 -0.00279 1.94488 A26 1.90678 0.00025 0.00114 -0.00273 -0.00158 1.90520 A27 2.14873 -0.00039 0.00100 -0.00263 -0.00165 2.14709 A28 2.10476 0.00067 -0.00091 0.00293 0.00200 2.10676 A29 2.02965 -0.00028 -0.00010 -0.00021 -0.00032 2.02933 A30 1.92269 0.00034 -0.00346 0.00749 0.00403 1.92672 A31 1.93097 0.00004 0.00017 -0.00020 -0.00002 1.93095 A32 1.92033 -0.00001 0.00099 -0.00192 -0.00093 1.91940 A33 1.90040 -0.00018 0.00077 -0.00187 -0.00110 1.89929 A34 1.89729 -0.00017 0.00053 -0.00149 -0.00096 1.89633 A35 1.89148 -0.00004 0.00108 -0.00220 -0.00113 1.89035 A36 1.98140 0.00027 0.00073 -0.00083 -0.00009 1.98131 A37 2.11089 -0.00039 0.00047 -0.00166 -0.00118 2.10971 A38 2.19052 0.00012 -0.00109 0.00222 0.00114 2.19166 A39 2.08214 0.00018 0.00016 0.00002 0.00016 2.08230 A40 2.04253 -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 0.00041 2.13424 A43 2.05362 0.00047 -0.00221 0.00550 0.00329 2.05691 A44 2.09573 -0.00056 0.00242 -0.00614 -0.00372 2.09201 A45 2.00045 0.00012 -0.00052 0.00117 0.00066 2.00110 A46 2.07742 -0.00019 -0.00255 0.00443 0.00188 2.07930 A47 2.20531 0.00006 0.00306 -0.00560 -0.00254 2.20277 A48 2.04888 -0.00001 0.00063 -0.00123 -0.00060 2.04828 A49 2.11090 -0.00004 0.00044 -0.00091 -0.00048 2.11042 A50 2.12340 0.00005 -0.00107 0.00215 0.00108 2.12448 A51 2.06712 0.00002 0.00105 -0.00200 -0.00095 2.06617 A52 2.12242 -0.00012 0.00063 -0.00145 -0.00083 2.12159 A53 2.09365 0.00009 -0.00167 0.00345 0.00178 2.09543 A54 1.92405 0.00137 0.00310 -0.00305 0.00004 1.92409 A55 2.14419 -0.00056 -0.00068 0.00024 -0.00044 2.14375 A56 2.21494 -0.00080 -0.00241 0.00279 0.00037 2.21530 A57 1.92223 0.00007 0.00061 -0.00107 -0.00046 1.92177 A58 2.10838 -0.00020 0.00041 -0.00126 -0.00085 2.10753 A59 2.25255 0.00012 -0.00102 0.00233 0.00132 2.25387 A60 2.06962 -0.00008 0.00040 -0.00085 -0.00045 2.06917 A61 2.08519 -0.00008 0.00099 -0.00195 -0.00096 2.08423 A62 2.12837 0.00016 -0.00139 0.00280 0.00141 2.12978 A63 2.12380 0.00028 0.00265 -0.00443 -0.00178 2.12202 A64 2.08537 -0.00012 -0.00238 0.00424 0.00186 2.08723 A65 2.07402 -0.00016 -0.00027 0.00019 -0.00008 2.07394 A66 1.99778 0.00142 0.00434 -0.00528 -0.00094 1.99684 A67 2.12495 -0.00068 -0.00156 0.00159 0.00003 2.12497 A68 2.16044 -0.00074 -0.00278 0.00369 0.00091 2.16135 A69 2.10886 0.00008 0.00029 -0.00037 -0.00008 2.10877 A70 2.10068 0.00002 -0.00090 0.00176 0.00086 2.10154 A71 2.07362 -0.00010 0.00060 -0.00137 -0.00077 2.07285 A72 2.10922 0.00014 -0.00092 0.00198 0.00105 2.11027 A73 2.07284 0.00003 -0.00229 0.00445 0.00215 2.07499 A74 2.10113 -0.00017 0.00321 -0.00642 -0.00321 2.09792 A75 2.09074 0.00000 0.00114 -0.00210 -0.00097 2.08977 A76 2.09947 -0.00002 0.00160 -0.00305 -0.00146 2.09801 A77 2.09297 0.00002 -0.00274 0.00516 0.00242 2.09539 A78 2.09020 0.00002 0.00224 -0.00418 -0.00193 2.08826 A79 2.10061 -0.00004 0.00037 -0.00078 -0.00041 2.10021 A80 2.09238 0.00002 -0.00261 0.00495 0.00234 2.09471 A81 2.09333 -0.00008 -0.00249 0.00449 0.00201 2.09534 A82 2.09392 0.00013 0.00073 -0.00113 -0.00040 2.09352 A83 2.09594 -0.00004 0.00175 -0.00337 -0.00161 2.09433 A84 3.14284 -0.00013 -0.00130 -0.00107 -0.00237 3.14047 A85 3.14079 0.00003 0.00019 0.00054 0.00073 3.14152 D1 0.00584 0.00005 0.00025 0.00083 0.00108 0.00692 D2 3.12001 0.00004 0.00559 -0.00910 -0.00352 3.11650 D3 -0.00266 -0.00009 -0.00122 0.00004 -0.00119 -0.00385 D4 3.13260 -0.00005 -0.00074 0.00012 -0.00062 3.13198 D5 -2.80579 0.00113 0.01441 -0.00697 0.00745 -2.79834 D6 -0.72254 0.00097 0.01266 -0.00715 0.00551 -0.71703 D7 1.39971 -0.00019 0.01412 -0.01071 0.00342 1.40313 D8 3.09694 0.00008 0.00082 0.00098 0.00181 3.09876 D9 -0.00209 0.00014 0.00287 -0.00250 0.00038 -0.00171 D10 -1.00499 -0.00032 -0.00027 0.00040 0.00013 -1.00487 D11 1.07531 0.00056 -0.00024 0.00923 0.00900 1.08431 D12 3.13658 0.00018 0.00198 0.00330 0.00528 -3.14132 D13 2.08390 -0.00035 -0.00286 0.00488 0.00203 2.08593 D14 -2.11898 0.00053 -0.00282 0.01371 0.01089 -2.10809 D15 -0.05771 0.00015 -0.00060 0.00778 0.00718 -0.05053 D16 -0.00296 -0.00019 -0.00307 0.00193 -0.00114 -0.00410 D17 -3.13885 0.00000 -0.00336 0.00594 0.00258 -3.13627 D18 -3.09616 -0.00023 -0.00073 -0.00226 -0.00297 -3.09913 D19 0.05114 -0.00003 -0.00102 0.00176 0.00074 0.05188 D20 -0.00727 0.00001 0.00081 -0.00144 -0.00063 -0.00790 D21 -3.11997 0.00003 -0.00484 0.00910 0.00426 -3.11571 D22 0.00524 -0.00009 -0.00183 0.00151 -0.00032 0.00492 D23 -3.13318 -0.00001 0.00025 -0.00048 -0.00021 -3.13340 D24 0.00657 -0.00005 -0.00184 0.00233 0.00050 0.00706 D25 -3.14134 -0.00003 -0.00162 0.00247 0.00086 -3.14049 D26 0.00649 0.00015 0.00178 -0.00044 0.00134 0.00783 D27 -3.14109 -0.00006 0.00209 -0.00467 -0.00257 3.13952 D28 -0.00831 -0.00006 0.00009 -0.00123 -0.00115 -0.00946 D29 3.13975 -0.00008 -0.00014 -0.00137 -0.00151 3.13824 D30 -0.94629 0.00013 0.02912 -0.03313 -0.00401 -0.95030 D31 1.22315 -0.00009 0.02347 -0.02560 -0.00213 1.22102 D32 -3.01156 -0.00007 0.02456 -0.02713 -0.00257 -3.01413 D33 -3.02011 -0.00039 0.03091 -0.03599 -0.00508 -3.02519 D34 -0.85066 -0.00061 0.02526 -0.02846 -0.00321 -0.85387 D35 1.19781 -0.00060 0.02635 -0.02998 -0.00364 1.19417 D36 1.14660 0.00099 0.03076 -0.03160 -0.00083 1.14577 D37 -2.96714 0.00078 0.02512 -0.02407 0.00105 -2.96610 D38 -0.91867 0.00079 0.02620 -0.02559 0.00061 -0.91806 D39 1.12481 0.00187 0.02684 0.03559 0.06244 1.18724 D40 -0.95345 0.00078 0.02398 0.03071 0.05468 -0.89877 D41 -3.05515 0.00109 0.02493 0.03064 0.05557 -2.99958 D42 -3.09977 0.00021 0.02292 0.03556 0.05849 -3.04128 D43 1.10516 -0.00089 0.02006 0.03069 0.05073 1.15590 D44 -0.99654 -0.00058 0.02101 0.03061 0.05162 -0.94492 D45 -0.99756 0.00115 0.02361 0.03617 0.05979 -0.93777 D46 -3.07582 0.00006 0.02075 0.03129 0.05203 -3.02378 D47 1.10567 0.00037 0.02170 0.03122 0.05292 1.15859 D48 3.13854 0.00025 0.03693 0.02712 0.06406 -3.08059 D49 0.00682 -0.00010 0.03683 0.01601 0.05285 0.05966 D50 1.07544 0.00129 0.03900 0.02626 0.06525 1.14069 D51 -2.05629 0.00093 0.03890 0.01515 0.05404 -2.00225 D52 -1.03604 0.00120 0.03864 0.02848 0.06713 -0.96891 D53 2.11542 0.00084 0.03854 0.01737 0.05592 2.17134 D54 1.13192 -0.00027 -0.00548 0.00450 -0.00098 1.13093 D55 -0.97025 -0.00029 -0.00430 0.00208 -0.00222 -0.97247 D56 -3.05978 -0.00027 -0.00638 0.00617 -0.00021 -3.05999 D57 -1.06602 0.00010 0.00097 -0.00429 -0.00331 -1.06933 D58 3.11500 0.00007 0.00216 -0.00671 -0.00455 3.11045 D59 1.02548 0.00010 0.00007 -0.00262 -0.00255 1.02293 D60 -3.11497 0.00010 -0.00233 0.00197 -0.00036 -3.11532 D61 1.06605 0.00008 -0.00114 -0.00045 -0.00160 1.06446 D62 -1.02347 0.00010 -0.00323 0.00364 0.00041 -1.02306 D63 1.93513 0.00007 -0.00034 0.00056 0.00023 1.93536 D64 -1.23734 0.00006 0.00570 -0.01068 -0.00498 -1.24232 D65 -2.16727 -0.00006 -0.00642 0.00950 0.00308 -2.16419 D66 0.94344 -0.00006 -0.00038 -0.00174 -0.00213 0.94131 D67 -0.10137 -0.00008 -0.00155 0.00095 -0.00060 -0.10196 D68 3.00935 -0.00008 0.00449 -0.01030 -0.00580 3.00354 D69 -0.00318 0.00045 0.00396 -0.00053 0.00344 0.00026 D70 -3.13853 -0.00016 0.00063 -0.00645 -0.00580 3.13885 D71 3.12894 0.00079 0.00405 0.01015 0.01420 -3.14005 D72 -0.00641 0.00019 0.00072 0.00424 0.00496 -0.00145 D73 3.13799 0.00011 -0.00088 0.00594 0.00507 -3.14013 D74 0.00052 0.00040 0.00180 0.00726 0.00908 0.00959 D75 0.00561 -0.00021 -0.00098 -0.00443 -0.00541 0.00021 D76 -3.13186 0.00007 0.00170 -0.00310 -0.00140 -3.13326 D77 -3.13269 -0.00063 -0.00346 -0.00690 -0.01036 3.14014 D78 0.00796 -0.00051 -0.00280 -0.00541 -0.00821 -0.00025 D79 0.00279 -0.00004 -0.00020 -0.00111 -0.00131 0.00148 D80 -3.13975 0.00008 0.00046 0.00038 0.00084 -3.13891 D81 -0.00136 0.00010 0.00072 0.00156 0.00228 0.00092 D82 3.14058 0.00014 0.00059 0.00236 0.00294 -3.13967 D83 3.13602 -0.00019 -0.00205 0.00023 -0.00180 3.13422 D84 -0.00523 -0.00015 -0.00217 0.00103 -0.00113 -0.00636 D85 -0.00075 0.00012 0.00198 -0.00087 0.00111 0.00036 D86 -3.13534 0.00007 0.00143 -0.00093 0.00050 -3.13484 D87 3.13740 0.00004 -0.00031 0.00131 0.00101 3.13842 D88 0.00282 -0.00000 -0.00085 0.00124 0.00039 0.00321 D89 -3.02519 -0.00008 0.00033 -0.00305 -0.00271 -3.02791 D90 0.11719 -0.00008 0.00062 -0.00381 -0.00319 0.11400 D91 0.11997 0.00000 0.00270 -0.00530 -0.00261 0.11737 D92 -3.02083 -0.00001 0.00298 -0.00607 -0.00308 -3.02391 D93 -3.14124 -0.00001 -0.00039 0.00062 0.00023 -3.14100 D94 0.00193 -0.00009 -0.00011 -0.00206 -0.00217 -0.00024 D95 0.00131 -0.00013 -0.00106 -0.00088 -0.00193 -0.00062 D96 -3.13871 -0.00021 -0.00077 -0.00357 -0.00434 3.14014 D97 3.14057 -0.00002 0.00014 -0.00087 -0.00072 3.13985 D98 -0.00261 0.00006 -0.00014 0.00184 0.00170 -0.00090 D99 -0.00136 -0.00006 0.00027 -0.00165 -0.00138 -0.00274 D100 3.13865 0.00002 -0.00002 0.00106 0.00105 3.13970 D101 -3.13541 -0.00001 0.00056 -0.00131 -0.00076 -3.13616 D102 0.01459 -0.00001 0.00147 -0.00304 -0.00157 0.01302 D103 0.00540 -0.00000 0.00027 -0.00055 -0.00028 0.00511 D104 -3.12779 -0.00000 0.00118 -0.00228 -0.00109 -3.12888 D105 3.13667 0.00001 -0.00080 0.00174 0.00094 3.13761 D106 -0.00293 0.00001 -0.00087 0.00182 0.00096 -0.00198 D107 -0.00415 0.00000 -0.00052 0.00100 0.00048 -0.00367 D108 3.13943 0.00000 -0.00059 0.00108 0.00049 3.13992 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 -0.00073 0.00141 0.00068 3.13104 D112 -0.00714 0.00001 -0.00050 0.00104 0.00054 -0.00661 D113 0.00049 0.00000 0.00032 -0.00058 -0.00026 0.00023 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 -3.14079 D119 3.13672 -0.00000 -0.00060 0.00108 0.00048 3.13720 D120 -0.00351 0.00001 -0.00021 0.00058 0.00037 -0.00313 D121 0.00203 -0.00000 0.00013 -0.00028 -0.00016 0.00187 D122 -3.14094 -0.00001 -0.00026 0.00022 -0.00005 -3.14098 D123 -3.14123 0.00000 0.00045 -0.00074 -0.00029 -3.14152 D124 -0.00101 -0.00001 0.00006 -0.00025 -0.00018 -0.00119 Item Value Threshold Converged? Maximum Force 0.002171 0.000002 NO RMS Force 0.000521 0.000001 NO Maximum Displacement 0.438499 0.000006 NO RMS Displacement 0.066312 0.000004 NO Predicted change in Energy=-3.429440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.777216 -1.673660 2.588431 2 9 0 -3.589269 -1.073699 1.731663 3 9 0 -6.972345 -1.101040 -1.495141 4 8 0 -0.843307 0.298713 -1.232417 5 7 0 -2.173032 2.039476 0.743485 6 7 0 1.558666 -1.012954 0.242059 7 7 0 -1.868432 2.760666 -0.356993 8 7 0 -3.597364 3.698178 0.734504 9 7 0 8.663922 0.897763 -1.705596 10 6 0 -1.546855 -0.195010 -0.120940 11 6 0 -0.878876 -1.544161 0.294881 12 6 0 -1.448002 0.821694 1.040644 13 6 0 -3.017058 -0.445890 -0.480153 14 6 0 -0.811376 -2.518056 -0.883381 15 6 0 0.490482 -1.362697 0.892733 16 6 0 -3.965466 -0.870051 0.450994 17 6 0 -3.475410 -0.253154 -1.785749 18 6 0 2.667524 -0.962094 1.057475 19 6 0 -5.295874 -1.097515 0.142577 20 6 0 -4.801158 -0.469063 -2.147178 21 6 0 -3.205988 2.609547 1.379739 22 6 0 2.429542 -1.290644 2.368754 23 6 0 -5.690367 -0.888816 -1.170390 24 6 0 3.962071 -0.571780 0.481392 25 6 0 -2.753531 3.742669 -0.322524 26 6 0 5.147611 -0.632153 1.229653 27 6 0 4.022924 -0.126473 -0.848174 28 6 0 6.357532 -0.254598 0.673236 29 6 0 5.227301 0.252473 -1.417038 30 6 0 6.403170 0.191039 -0.656486 31 6 0 7.648732 0.580626 -1.235278 32 1 0 -1.517542 -1.974841 1.071204 33 1 0 -0.396477 1.074923 1.197169 34 1 0 -1.858656 0.413019 1.963550 35 1 0 -0.157961 -2.125598 -1.664059 36 1 0 -1.806135 -2.681553 -1.305402 37 1 0 -0.417532 -3.481281 -0.549474 38 1 0 -1.035683 1.253977 -1.297194 39 1 0 -2.758034 0.068797 -2.532020 40 1 0 -5.995572 -1.424468 0.902635 41 1 0 -5.143877 -0.317465 -3.164701 42 1 0 -3.624291 2.210211 2.293272 43 1 0 3.119583 -1.322347 3.200257 44 1 0 -2.780560 4.511577 -1.082842 45 1 0 5.131965 -0.983583 2.255752 46 1 0 3.108046 -0.080944 -1.427515 47 1 0 7.268067 -0.306032 1.260557 48 1 0 5.263271 0.597085 -2.445200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.490010 0.000000 3 F 8.778334 4.675277 0.000000 4 O 4.595131 4.267270 6.292332 0.000000 5 N 5.088729 3.560067 6.156922 2.950019 0.000000 6 N 2.559816 5.359463 8.706536 3.108701 4.847095 7 N 5.944596 4.693199 6.500622 2.806860 1.350537 8 N 7.171516 4.874957 6.276489 4.796871 2.186343 9 N 9.340826 12.877969 15.764909 9.537828 11.168755 10 C 3.863729 2.894077 5.669679 1.405035 2.476339 11 C 2.831922 3.103531 6.366388 2.393761 3.836475 12 C 3.684295 2.941946 6.375381 2.409559 1.448090 13 C 5.031912 2.369324 4.135664 2.417754 2.895982 14 C 3.910257 4.079376 6.351356 2.838491 5.027116 15 C 1.747658 4.175127 7.839910 3.009242 4.323350 16 C 5.263787 1.350225 3.589167 3.734670 3.429828 17 C 6.263874 3.613647 3.609975 2.745669 3.653679 18 C 2.534446 6.294000 9.973075 4.377119 5.704296 19 C 6.572409 2.332008 2.343649 4.864712 4.466984 20 C 7.415881 4.108487 2.353423 4.134108 4.642816 21 C 5.972663 3.719819 6.018208 4.212550 1.340448 22 C 1.710304 6.056321 10.166667 5.119182 5.908881 23 C 7.521592 3.587576 1.339391 4.990799 4.960792 24 C 3.974551 7.670582 11.124220 5.175573 6.672843 25 C 7.090589 5.302409 6.529543 4.041992 2.091464 26 C 4.693758 8.762422 12.431319 6.543653 7.808058 27 C 4.973797 8.093100 11.057318 4.899860 6.753857 28 C 6.068083 10.036435 13.531590 7.469253 8.833925 29 C 6.289438 9.455419 12.274749 6.073590 7.913670 30 C 6.757066 10.351408 13.463922 7.270124 8.884136 31 C 8.180482 11.740196 14.719763 8.496717 10.124761 32 H 2.767418 2.353787 6.091349 3.306102 4.080663 33 H 3.296645 3.885380 7.431379 2.589411 2.071796 34 H 3.419434 2.293277 6.356471 3.355325 2.057365 35 H 4.377496 4.940778 6.893046 2.556032 5.215805 36 H 4.780323 3.871501 5.405899 3.132787 5.159522 37 H 3.813314 4.589112 7.037429 3.864719 5.935679 38 H 5.191892 4.594872 6.389776 0.976593 2.464740 39 H 6.461669 4.491686 4.494892 2.325513 3.867135 40 H 6.983886 2.569168 2.609219 5.837263 5.161013 41 H 8.366429 5.192598 2.597058 4.754819 5.445642 42 H 5.877485 3.331771 6.043668 4.880387 2.130057 43 H 2.446311 6.872211 11.132958 6.162867 6.734193 44 H 8.024535 6.306405 7.017301 4.639348 3.133025 45 H 4.421620 8.737432 12.672700 7.036724 8.049150 46 H 4.908904 7.471278 10.132100 3.974342 6.090912 47 H 6.764968 10.894631 14.526363 8.507350 9.741822 48 H 7.114662 9.930013 12.389372 6.232989 8.218686 6 7 8 9 10 6 N 0.000000 7 N 5.132648 0.000000 8 N 7.001566 2.249334 0.000000 9 N 7.611102 10.780520 12.811540 0.000000 10 C 3.231882 2.982475 4.482554 10.390634 0.000000 11 C 2.495312 4.464941 5.921619 10.051363 1.561830 12 C 3.611610 2.426883 3.603837 10.478484 1.546848 13 C 4.666948 3.408301 4.357230 11.821693 1.534103 14 C 3.024739 5.409192 7.001489 10.105698 2.553192 15 C 1.298735 4.912068 6.507532 8.869392 2.557688 16 C 5.529928 4.269954 4.591797 12.933580 2.575357 17 C 5.480075 3.702274 4.688239 12.194032 2.548390 18 C 1.377337 6.036105 7.814811 6.859331 4.442755 19 C 6.855783 5.184833 5.121913 14.222264 3.865113 20 C 6.815543 4.715590 5.207601 13.541476 3.843335 21 C 6.092517 2.197302 1.324621 12.383226 3.587520 22 C 2.314815 6.505028 7.992666 7.762536 4.817751 23 C 7.386400 5.346730 5.389787 14.474942 4.330289 24 C 2.455254 6.767781 8.685716 5.389794 5.554551 25 C 6.444359 1.322467 1.353270 11.847558 4.123351 26 C 3.741774 7.953208 9.770953 4.829159 6.843323 27 C 2.836728 6.579126 8.671887 4.829399 5.617473 28 C 4.877513 8.821546 10.711123 3.508022 7.944407 29 C 4.220521 7.600273 9.714769 3.508565 6.911534 30 C 5.072100 8.666722 10.688571 2.590578 7.977389 31 C 6.466137 9.803080 11.835280 1.162921 9.295278 32 H 3.328027 4.958619 6.051626 10.937307 2.142397 33 H 3.015634 2.724666 4.164277 9.515685 2.161831 34 H 4.083506 3.300979 3.914834 11.154473 2.193631 35 H 2.796081 5.339448 7.176279 9.325666 2.835033 36 H 4.062111 5.524592 6.933303 11.072207 2.766419 37 H 3.259528 6.411245 7.956417 10.148175 3.501227 38 H 3.773450 1.961520 4.082172 9.714732 1.935054 39 H 5.244006 3.573274 4.954499 11.481778 2.711062 40 H 7.594223 6.011265 5.658726 15.069718 4.727616 41 H 7.550749 5.299685 5.806970 13.937758 4.713602 42 H 6.438891 3.226445 2.155117 12.988982 3.991146 43 H 3.359036 7.362426 8.740880 7.728906 5.837541 44 H 7.148755 2.103455 2.152100 12.017639 4.959762 45 H 4.101742 8.357715 10.021690 5.630849 7.132822 46 H 2.461036 5.829759 7.994912 5.648270 4.836141 47 H 5.842459 9.772242 11.591722 3.492220 8.923212 48 H 4.851565 7.739694 9.911516 3.493114 7.239297 11 12 13 14 15 11 C 0.000000 12 C 2.545062 0.000000 13 C 2.525609 2.526169 0.000000 14 C 1.530140 3.906546 3.053113 0.000000 15 C 1.505157 2.924237 3.876620 2.486819 0.000000 16 C 3.163200 3.089873 1.395143 3.800626 4.504809 17 C 3.568993 3.640629 1.397074 3.611249 4.912601 18 C 3.673868 4.485503 5.911450 4.276761 2.219715 19 C 4.442135 4.392722 2.450594 4.814691 5.840802 20 C 4.743815 4.803323 2.441827 4.659819 6.167746 21 C 4.883202 2.530201 3.581981 6.094932 5.447916 22 C 3.912908 4.610986 6.204460 4.752523 2.437988 23 C 5.072174 5.080569 2.796282 5.151830 6.533294 24 C 4.941162 5.614573 7.046181 5.332579 3.584227 25 C 5.643235 3.477748 4.199801 6.578998 6.169703 26 C 6.166369 6.756590 8.343857 6.597808 4.726104 27 C 5.229154 5.864954 7.056828 5.393641 4.127608 28 C 7.360144 7.887950 9.447213 7.677209 5.974808 29 C 6.591203 7.136097 8.326760 6.665301 5.511921 30 C 7.546139 8.057225 9.443382 7.709756 6.306667 31 C 8.920550 9.380219 10.741650 9.016601 7.716572 32 H 1.093644 2.797567 2.644418 2.148059 2.106830 33 H 2.811839 1.092854 3.463196 4.172568 2.611775 34 H 2.752268 1.089682 2.837481 4.218177 3.133411 35 H 2.166849 4.203113 3.521007 1.091069 2.745848 36 H 2.171261 4.231423 2.673118 1.092877 3.441748 37 H 2.162916 4.701696 3.996991 1.092891 2.718979 38 H 3.223177 2.412957 2.735498 3.801287 3.737906 39 H 3.758223 3.879042 2.131234 3.633083 4.932642 40 H 5.154054 5.073922 3.426553 5.591215 6.486356 41 H 5.627053 5.713327 3.427339 5.368201 7.021487 42 H 5.062231 2.869371 3.887864 6.352962 5.626592 43 H 4.947533 5.488504 7.209158 5.792949 3.498353 44 H 6.495113 4.460957 4.999565 7.302959 7.007831 45 H 6.347399 6.930475 8.612832 6.894350 4.852310 46 H 4.582925 5.259671 6.208670 4.647307 3.725330 47 H 8.296877 8.791472 10.432326 8.646786 6.869315 48 H 7.058254 7.565893 8.573976 7.003193 6.145084 16 17 18 19 20 16 C 0.000000 17 C 2.371442 0.000000 18 C 6.661295 6.806038 0.000000 19 C 1.384502 2.783070 8.016925 0.000000 20 C 2.758563 1.390991 8.142118 2.425423 0.000000 21 C 3.680622 4.276443 6.881760 4.431761 4.945862 22 C 6.689605 7.294157 1.372602 8.042090 8.564558 23 C 2.367387 2.385114 8.650035 1.386745 1.386002 24 C 7.933205 7.781875 1.469717 9.279049 9.149542 25 C 4.831595 4.316103 7.309380 5.487004 5.026015 26 C 9.149375 9.142908 2.507855 10.510217 10.507501 27 C 8.127430 7.557784 2.483318 9.421492 8.925760 28 C 10.343716 10.135746 3.776817 11.695896 11.511606 29 C 9.447569 8.725181 3.761761 10.723436 10.080858 30 C 10.481461 9.952832 4.268773 11.796885 11.322316 31 C 11.825294 11.168919 5.696414 13.125451 12.527297 32 H 2.756366 3.867769 4.305882 3.988464 4.838128 33 H 4.132479 4.487919 3.681990 5.462211 5.741930 34 H 2.893569 4.137018 4.816453 4.172783 5.131711 35 H 4.532874 3.811341 4.091925 5.542476 4.953463 36 H 3.321020 2.985688 5.343534 4.096840 3.817572 37 H 4.517443 4.615170 4.294899 5.473527 5.553584 38 H 4.018866 2.909020 4.916216 5.074612 4.227308 39 H 3.352269 1.084067 6.586645 3.867091 2.147499 40 H 2.152369 3.866602 8.676809 1.083588 3.411859 41 H 3.842819 2.165509 8.902826 3.401422 1.084339 42 H 3.605330 4.767468 7.153855 4.284943 5.318000 43 H 7.613208 8.336508 2.219382 8.956555 9.594857 44 H 5.720015 4.866165 8.013966 6.268203 5.479270 45 H 9.275413 9.536989 2.740401 10.640410 10.877383 46 H 7.361118 6.595444 2.673136 8.609558 7.951356 47 H 11.276780 11.167142 4.651521 12.638391 12.542145 48 H 9.783149 8.804676 4.630083 11.002900 10.125128 21 22 23 24 25 21 C 0.000000 22 C 6.924510 0.000000 23 C 4.991377 8.866788 0.000000 24 C 7.893602 2.535261 9.797881 0.000000 25 C 2.094370 7.709829 5.549283 8.022473 0.000000 26 C 8.961795 3.019779 11.103506 1.403226 9.163862 27 C 8.044040 3.773962 9.748488 1.403477 7.820928 28 C 10.008167 4.401963 12.204633 2.423972 9.999058 29 C 9.192287 4.953877 10.979930 2.425745 8.779130 30 C 10.115894 5.209336 12.152523 2.799218 9.827043 31 C 11.348119 6.612915 13.419950 4.226874 10.910487 32 H 4.895167 4.210847 4.859698 5.687057 6.013325 33 H 3.206518 3.867157 6.122653 4.713906 3.870664 34 H 2.642134 4.631987 5.118433 6.086665 4.136847 35 H 6.401311 4.863733 5.690418 4.898161 6.555400 36 H 6.096336 5.777111 4.280116 6.396561 6.567667 37 H 6.971050 4.628258 5.908401 5.358060 7.595648 38 H 3.703211 5.649961 5.125790 5.610197 3.177196 39 H 4.685930 7.264751 3.371890 7.392618 4.287101 40 H 4.927746 8.552775 2.162754 10.002959 6.221829 41 H 5.742365 9.429893 2.145314 9.812083 5.502401 42 H 1.081197 6.993609 5.086216 8.281019 3.154210 43 H 7.667263 1.080999 9.844071 2.943699 8.518090 44 H 3.140544 8.527863 6.135054 8.587807 1.081681 45 H 9.121373 2.722159 11.352106 2.164852 9.548090 46 H 7.415285 4.041708 8.839166 2.148070 7.085133 47 H 10.872931 5.060522 13.197354 3.406952 10.923852 48 H 9.508339 5.896414 11.127229 3.409444 8.869587 26 27 28 29 30 26 C 0.000000 27 C 2.416195 0.000000 28 C 1.384217 2.789534 0.000000 29 C 2.791754 1.384822 2.429771 0.000000 30 C 2.410725 2.408968 1.403152 1.401742 0.000000 31 C 3.715148 3.714340 2.450963 2.450316 1.427657 32 H 6.800895 6.147946 8.070589 7.526300 8.391283 33 H 5.801040 5.015763 6.903533 6.255987 7.102991 34 H 7.121711 6.541393 8.343643 7.852703 8.670157 35 H 6.225194 4.705525 7.170442 5.892138 7.030679 36 H 7.679918 6.380864 8.743602 7.621693 8.721558 37 H 6.500280 5.573294 7.603157 6.823323 7.747216 38 H 6.940862 5.262772 7.798591 6.343685 7.541676 39 H 8.782980 6.989625 9.668081 8.064893 9.352017 40 H 11.176101 10.252824 12.410496 11.582137 12.600378 41 H 11.194825 9.456903 12.125021 10.532829 11.827257 42 H 9.282056 8.591197 10.408486 9.795398 10.645566 43 H 2.910764 4.316936 4.243847 5.314316 5.286468 44 H 9.729413 8.237352 10.454901 9.076205 10.158234 45 H 1.084724 3.405725 2.130209 3.876378 3.387746 46 H 3.394731 1.083840 3.873302 2.145348 3.395040 47 H 2.145610 3.874266 1.084742 3.412648 2.161060 48 H 3.876719 2.147671 3.412831 1.084974 2.159570 31 32 33 34 35 31 C 0.000000 32 H 9.791366 0.000000 33 H 8.419413 3.251725 0.000000 34 H 10.032498 2.571870 1.778602 0.000000 35 H 8.273570 3.058244 4.299634 4.743046 0.000000 36 H 10.002063 2.496194 4.728754 4.501687 1.776007 37 H 9.057264 2.471028 4.879570 4.853628 1.774135 38 H 8.710701 4.033208 2.581181 3.466547 3.510913 39 H 10.499728 4.324177 4.527261 4.597555 3.511283 40 H 13.955577 4.514874 6.138695 4.649298 6.415389 41 H 12.968427 5.817224 6.595640 6.133941 5.511863 42 H 11.924230 4.842159 3.592924 2.540882 6.817269 43 H 6.618797 5.144078 4.703397 5.415146 5.920226 44 H 11.146558 6.950450 4.763706 5.189276 7.160163 45 H 4.579099 6.826543 5.993473 7.134751 6.682248 46 H 4.592653 5.588069 4.528429 6.034190 3.860488 47 H 2.675866 8.944702 7.788214 9.181955 8.185969 48 H 2.674810 8.059735 6.747438 8.378114 6.116612 36 37 38 39 40 36 H 0.000000 37 H 1.771782 0.000000 38 H 4.010245 4.833618 0.000000 39 H 3.158343 4.691641 2.428155 0.000000 40 H 4.899702 6.119937 6.050935 4.950592 0.000000 41 H 4.492930 6.259991 4.778522 2.498346 4.300472 42 H 6.339204 7.124436 4.528435 5.349720 4.557164 43 H 6.812570 5.588619 6.643098 8.327104 9.400827 44 H 7.262242 8.351896 3.701689 4.673213 7.036693 45 H 7.981363 6.701097 7.461232 9.288829 11.218173 46 H 5.561229 4.976239 4.355398 5.971034 9.492657 47 H 9.724628 8.510396 8.827683 10.725988 13.315522 48 H 7.875603 7.245576 6.436322 8.039151 11.918734 41 42 43 44 45 41 H 0.000000 42 H 6.203851 0.000000 43 H 10.478896 7.666904 0.000000 44 H 5.765332 4.172087 9.337628 0.000000 45 H 11.636922 9.320609 2.248674 10.195638 0.000000 46 H 8.436113 8.026083 4.791397 7.475676 4.298541 47 H 13.177230 11.226817 4.690975 11.387527 2.452023 48 H 10.472002 10.200198 6.336466 9.048894 4.961320 46 47 48 46 H 0.000000 47 H 4.958040 0.000000 48 H 2.477983 4.308998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2761074 0.0621179 0.0594811 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.8911327640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= -0.004590 0.011084 0.002424 Rot= 1.000000 -0.000470 0.000013 0.000656 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 1454. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3254 559. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3138 589. Error on total polarization charges = 0.01045 SCF Done: E(RPBE1PBE) = -1793.75072160 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 -0.000476724 -0.000016241 0.000044283 2 9 0.000104217 -0.000354620 0.000151196 3 9 0.000096749 -0.000042593 0.000075101 4 8 -0.000024094 0.000958277 0.000450409 5 7 0.000794520 0.001058784 -0.001329386 6 7 0.000411018 0.000211858 0.000312288 7 7 0.001482166 -0.002040580 -0.000995117 8 7 -0.001109236 0.000391262 0.000867918 9 7 -0.000516557 -0.000135679 0.000185658 10 6 -0.000179136 -0.000182553 0.000430395 11 6 -0.000094898 0.000782616 -0.000753913 12 6 0.000243189 0.000069265 -0.000407092 13 6 -0.000148575 0.000383788 -0.000381775 14 6 0.000140677 0.000233601 0.000090460 15 6 0.000503346 0.000262030 -0.000026639 16 6 0.000182662 0.000126319 -0.000099908 17 6 0.000368852 -0.000220312 0.000451174 18 6 -0.000405936 -0.000054364 -0.000773275 19 6 -0.000220089 -0.000024134 -0.000347699 20 6 -0.000172407 -0.000125024 0.000227046 21 6 -0.000070453 0.001628469 -0.001674903 22 6 -0.000133263 -0.000022839 0.000204609 23 6 -0.000049859 0.000090244 -0.000039618 24 6 -0.000020941 0.000111405 -0.000446431 25 6 -0.000141244 -0.001996496 0.002626815 26 6 -0.000356483 0.000177685 -0.000547741 27 6 -0.000350899 -0.000433221 0.000995693 28 6 -0.000301407 0.000166801 -0.000669916 29 6 0.000437991 -0.000125750 0.000678611 30 6 -0.000032197 -0.000042633 0.000197895 31 6 0.001064280 0.000261857 -0.000350173 32 1 -0.000575137 -0.000148937 0.000354006 33 1 0.000257864 -0.000199472 -0.000041860 34 1 0.000058005 -0.000082000 0.000063947 35 1 0.000068386 0.000116894 0.000009443 36 1 -0.000013815 0.000012395 0.000024819 37 1 0.000152466 -0.000055212 -0.000022429 38 1 -0.000578292 -0.000855471 0.000324836 39 1 0.000154576 0.000027677 0.000038925 40 1 0.000053243 0.000034577 -0.000107666 41 1 0.000026672 -0.000004315 0.000170344 42 1 -0.000257098 0.000199512 -0.000109693 43 1 -0.000197595 0.000034981 -0.000123112 44 1 -0.000052079 -0.000104565 0.000264910 45 1 -0.000036600 -0.000048819 0.000056700 46 1 -0.000344118 -0.000082506 0.000050091 47 1 0.000100905 0.000083241 -0.000235409 48 1 0.000157350 -0.000025205 0.000136180 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626815 RMS 0.000542947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002270181 RMS 0.000483467 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=-3.43D-04 R= 4.22D-01 Trust test= 4.22D-01 RLast= 2.26D-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 0.01396 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 0.05181 0.05484 0.05598 0.05683 Eigenvalues --- 0.05844 0.06465 0.06872 0.09262 0.12636 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 0.16012 0.16159 0.16874 Eigenvalues --- 0.17020 0.18196 0.18591 0.21722 0.22178 Eigenvalues --- 0.22478 0.23023 0.23325 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 0.27287 0.27861 0.29126 0.29455 Eigenvalues --- 0.29634 0.31141 0.32352 0.33234 0.34399 Eigenvalues --- 0.34448 0.34454 0.34533 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 0.41044 0.41661 0.42395 Eigenvalues --- 0.42850 0.43018 0.44573 0.45477 0.45765 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 0.53316 0.55564 0.56711 0.59637 Eigenvalues --- 0.61585 0.64785 1.26270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.37653660D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.29424 0.30309 0.40267 Iteration 1 RMS(Cart)= 0.04837334 RMS(Int)= 0.00023370 Iteration 2 RMS(Cart)= 0.00067699 RMS(Int)= 0.00000431 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30259 -0.00024 0.00252 -0.00335 -0.00083 3.30176 R2 3.23201 0.00007 0.00273 -0.00304 -0.00030 3.23170 R3 2.55156 0.00023 0.00284 -0.00312 -0.00028 2.55128 R4 2.53108 -0.00010 -0.00331 0.00379 0.00048 2.53156 R5 2.65513 -0.00088 -0.00399 0.00358 -0.00041 2.65472 R6 1.84549 -0.00075 -0.00067 0.00031 -0.00035 1.84514 R7 2.55214 -0.00192 -0.00178 0.00032 -0.00146 2.55069 R8 2.73649 -0.00097 -0.00230 0.00193 -0.00037 2.73613 R9 2.53308 0.00076 0.00264 -0.00229 0.00035 2.53343 R10 2.45425 -0.00041 -0.00309 0.00328 0.00018 2.45444 R11 2.60279 -0.00102 -0.00200 0.00120 -0.00079 2.60199 R12 2.49910 0.00040 0.00084 -0.00055 0.00029 2.49939 R13 2.50317 -0.00188 -0.00435 0.00344 -0.00091 2.50226 R14 2.55731 -0.00034 -0.00170 0.00142 -0.00027 2.55704 R15 2.19760 -0.00056 -0.00093 0.00085 -0.00008 2.19752 R16 2.95143 -0.00160 -0.00077 -0.00223 -0.00300 2.94843 R17 2.92312 -0.00121 -0.00137 -0.00033 -0.00170 2.92142 R18 2.89903 -0.00039 -0.00093 0.00065 -0.00028 2.89875 R19 2.89155 -0.00026 -0.00073 0.00042 -0.00031 2.89124 R20 2.84433 -0.00052 -0.00134 0.00062 -0.00072 2.84361 R21 2.06669 0.00065 0.00183 -0.00140 0.00043 2.06712 R22 2.06520 0.00020 0.00043 -0.00019 0.00024 2.06543 R23 2.05920 0.00006 0.00046 -0.00029 0.00017 2.05937 R24 2.63644 -0.00006 -0.00107 0.00129 0.00022 2.63665 R25 2.64009 -0.00072 -0.00101 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 0.00060 0.00027 2.61660 R30 2.62859 0.00008 -0.00055 0.00073 0.00018 2.62877 R31 2.04859 0.00008 0.00031 -0.00029 0.00002 2.04861 R32 2.59384 0.00036 -0.00004 0.00046 0.00042 2.59426 R33 2.77736 -0.00023 -0.00017 -0.00017 -0.00034 2.77703 R34 2.62057 -0.00032 0.00022 -0.00064 -0.00042 2.62015 R35 2.04769 -0.00012 -0.00028 0.00015 -0.00013 2.04755 R36 2.61916 -0.00026 0.00001 -0.00034 -0.00033 2.61884 R37 2.04910 -0.00017 -0.00024 0.00003 -0.00022 2.04889 R38 2.04317 -0.00007 0.00024 -0.00040 -0.00017 2.04300 R39 2.04279 -0.00022 -0.00050 0.00025 -0.00025 2.04254 R40 2.65171 -0.00039 -0.00181 0.00166 -0.00015 2.65157 R41 2.65219 -0.00118 -0.00189 0.00078 -0.00110 2.65108 R42 2.04408 -0.00026 -0.00043 0.00009 -0.00034 2.04374 R43 2.61579 0.00033 0.00019 0.00017 0.00035 2.61614 R44 2.04983 0.00007 0.00077 -0.00080 -0.00003 2.04980 R45 2.61693 0.00052 0.00047 0.00005 0.00051 2.61745 R46 2.04816 0.00026 0.00071 -0.00044 0.00028 2.04844 R47 2.65157 -0.00080 -0.00160 0.00091 -0.00068 2.65089 R48 2.04987 -0.00005 0.00016 -0.00026 -0.00010 2.04977 R49 2.64891 -0.00043 -0.00118 0.00087 -0.00030 2.64861 R50 2.05030 -0.00013 0.00006 -0.00028 -0.00022 2.05008 R51 2.69788 0.00058 0.00181 -0.00136 0.00045 2.69833 A1 1.56483 -0.00050 -0.00221 0.00167 -0.00054 1.56429 A2 1.87293 -0.00121 0.00012 -0.00312 -0.00300 1.86993 A3 2.09828 -0.00169 -0.00210 0.00011 -0.00198 2.09630 A4 1.91078 0.00079 -0.00059 0.00173 0.00113 1.91191 A5 2.27322 0.00089 0.00256 -0.00186 0.00070 2.27392 A6 1.95573 -0.00010 0.00164 -0.00239 -0.00076 1.95497 A7 1.79706 -0.00201 -0.00296 -0.00066 -0.00362 1.79344 A8 1.79595 -0.00181 -0.00293 -0.00114 -0.00407 1.79188 A9 1.87549 0.00056 0.00054 -0.00162 -0.00108 1.87441 A10 1.90824 -0.00084 -0.00248 -0.00056 -0.00304 1.90520 A11 1.93062 -0.00018 0.00011 0.00037 0.00049 1.93111 A12 1.91826 -0.00024 0.00088 -0.00152 -0.00065 1.91761 A13 1.90811 -0.00021 -0.00248 0.00511 0.00263 1.91074 A14 1.92257 0.00089 0.00335 -0.00178 0.00156 1.92414 A15 1.94299 0.00037 -0.00297 0.00369 0.00074 1.94373 A16 1.97220 -0.00066 -0.00300 0.00016 -0.00283 1.96937 A17 1.85397 -0.00001 0.00068 -0.00003 0.00064 1.85461 A18 1.92033 0.00009 -0.00092 0.00044 -0.00045 1.91988 A19 1.89835 0.00002 0.00483 -0.00332 0.00151 1.89986 A20 1.87215 0.00019 0.00196 -0.00136 0.00060 1.87275 A21 1.94620 -0.00188 -0.00152 -0.00134 -0.00285 1.94334 A22 1.89260 0.00035 0.00051 -0.00113 -0.00062 1.89198 A23 1.87602 0.00102 0.00312 -0.00055 0.00258 1.87860 A24 1.89794 0.00016 -0.00457 0.00371 -0.00086 1.89708 A25 1.94488 0.00062 0.00059 0.00114 0.00173 1.94660 A26 1.90520 -0.00025 0.00201 -0.00199 0.00003 1.90522 A27 2.14709 0.00028 0.00195 -0.00188 0.00008 2.14717 A28 2.10676 -0.00039 -0.00212 0.00195 -0.00016 2.10660 A29 2.02933 0.00011 0.00015 -0.00008 0.00008 2.02941 A30 1.92672 -0.00018 -0.00557 0.00582 0.00026 1.92698 A31 1.93095 -0.00000 0.00015 -0.00005 0.00011 1.93106 A32 1.91940 0.00007 0.00143 -0.00139 0.00005 1.91945 A33 1.89929 0.00008 0.00138 -0.00150 -0.00011 1.89919 A34 1.89633 0.00001 0.00110 -0.00153 -0.00043 1.89590 A35 1.89035 0.00003 0.00164 -0.00153 0.00011 1.89046 A36 1.98131 0.00054 0.00064 0.00034 0.00098 1.98230 A37 2.10971 -0.00028 0.00121 -0.00199 -0.00077 2.10894 A38 2.19166 -0.00025 -0.00166 0.00152 -0.00012 2.19154 A39 2.08230 0.00011 0.00001 0.00025 0.00026 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 2.05691 -0.00013 -0.00406 0.00453 0.00047 2.05738 A44 2.09201 0.00015 0.00453 -0.00502 -0.00049 2.09152 A45 2.00110 -0.00002 -0.00087 0.00097 0.00010 2.00121 A46 2.07930 -0.00066 -0.00333 0.00245 -0.00089 2.07842 A47 2.20277 0.00068 0.00419 -0.00342 0.00078 2.20355 A48 2.04828 0.00005 0.00092 -0.00090 0.00002 2.04830 A49 2.11042 0.00001 0.00068 -0.00076 -0.00008 2.11034 A50 2.12448 -0.00006 -0.00160 0.00166 0.00006 2.12454 A51 2.06617 0.00012 0.00150 -0.00148 0.00001 2.06618 A52 2.12159 -0.00004 0.00108 -0.00131 -0.00024 2.12135 A53 2.09543 -0.00008 -0.00257 0.00280 0.00022 2.09565 A54 1.92409 0.00076 0.00240 -0.00061 0.00179 1.92588 A55 2.14375 -0.00005 -0.00022 0.00022 -0.00000 2.14374 A56 2.21530 -0.00071 -0.00216 0.00035 -0.00180 2.21350 A57 1.92177 0.00008 0.00081 -0.00059 0.00022 1.92199 A58 2.10753 -0.00011 0.00092 -0.00149 -0.00057 2.10696 A59 2.25387 0.00002 -0.00173 0.00208 0.00035 2.25422 A60 2.06917 -0.00002 0.00063 -0.00077 -0.00014 2.06903 A61 2.08423 0.00014 0.00146 -0.00141 0.00005 2.08428 A62 2.12978 -0.00011 -0.00209 0.00218 0.00009 2.12987 A63 2.12202 0.00078 0.00334 -0.00217 0.00117 2.12319 A64 2.08723 -0.00056 -0.00319 0.00251 -0.00068 2.08655 A65 2.07394 -0.00022 -0.00015 -0.00034 -0.00050 2.07344 A66 1.99684 0.00227 0.00407 0.00069 0.00476 2.00160 A67 2.12497 -0.00102 -0.00124 -0.00087 -0.00212 2.12286 A68 2.16135 -0.00125 -0.00283 0.00020 -0.00263 2.15872 A69 2.10877 0.00017 0.00029 0.00003 0.00032 2.10909 A70 2.10154 -0.00012 -0.00131 0.00122 -0.00009 2.10145 A71 2.07285 -0.00004 0.00102 -0.00124 -0.00022 2.07262 A72 2.11027 -0.00003 -0.00147 0.00160 0.00013 2.11040 A73 2.07499 -0.00024 -0.00332 0.00310 -0.00022 2.07477 A74 2.09792 0.00027 0.00479 -0.00470 0.00009 2.09801 A75 2.08977 0.00024 0.00158 -0.00130 0.00028 2.09005 A76 2.09801 0.00015 0.00228 -0.00204 0.00024 2.09826 A77 2.09539 -0.00039 -0.00386 0.00334 -0.00052 2.09487 A78 2.08826 0.00045 0.00313 -0.00261 0.00052 2.08879 A79 2.10021 -0.00006 0.00058 -0.00064 -0.00006 2.10015 A80 2.09471 -0.00039 -0.00371 0.00324 -0.00046 2.09425 A81 2.09534 -0.00060 -0.00337 0.00262 -0.00075 2.09458 A82 2.09352 0.00023 0.00085 -0.00047 0.00039 2.09391 A83 2.09433 0.00037 0.00252 -0.00215 0.00037 2.09469 A84 3.14047 0.00011 0.00065 0.00127 0.00192 3.14239 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 3.11650 0.00010 0.00687 -0.00389 0.00297 3.11947 D3 -0.00385 -0.00003 -0.00012 -0.00098 -0.00110 -0.00495 D4 3.13198 -0.00003 -0.00014 -0.00074 -0.00088 3.13109 D5 -2.79834 -0.00012 0.00608 -0.00765 -0.00158 -2.79992 D6 -0.71703 -0.00055 0.00606 -0.01072 -0.00465 -0.72168 D7 1.40313 -0.00010 0.00869 -0.01307 -0.00439 1.39874 D8 3.09876 0.00011 -0.00063 0.00226 0.00163 3.10038 D9 -0.00171 0.00021 0.00199 0.00283 0.00482 0.00310 D10 -1.00487 0.00049 -0.00030 0.00925 0.00894 -0.99592 D11 1.08431 -0.00024 -0.00653 0.01229 0.00576 1.09006 D12 -3.14132 0.00021 -0.00217 0.00904 0.00686 -3.13446 D13 2.08593 0.00034 -0.00368 0.00867 0.00499 2.09092 D14 -2.10809 -0.00039 -0.00991 0.01170 0.00180 -2.10628 D15 -0.05053 0.00007 -0.00554 0.00845 0.00291 -0.04762 D16 -0.00410 -0.00017 -0.00161 -0.00275 -0.00436 -0.00846 D17 -3.13627 -0.00017 -0.00446 0.00160 -0.00286 -3.13913 D18 -3.09913 0.00002 0.00153 -0.00219 -0.00066 -3.09979 D19 0.05188 0.00002 -0.00132 0.00216 0.00084 0.05272 D20 -0.00790 0.00003 0.00108 0.00017 0.00125 -0.00665 D21 -3.11571 -0.00008 -0.00681 0.00486 -0.00195 -3.11767 D22 0.00492 -0.00006 -0.00121 -0.00097 -0.00218 0.00275 D23 -3.13340 -0.00001 0.00035 -0.00061 -0.00025 -3.13365 D24 0.00706 -0.00018 -0.00179 -0.00206 -0.00385 0.00321 D25 -3.14049 -0.00009 -0.00188 0.00030 -0.00158 3.14112 D26 0.00783 0.00005 0.00045 0.00137 0.00182 0.00965 D27 3.13952 0.00005 0.00346 -0.00321 0.00025 3.13977 D28 -0.00946 0.00008 0.00088 0.00049 0.00137 -0.00809 D29 3.13824 -0.00001 0.00096 -0.00192 -0.00096 3.13727 D30 -0.95030 -0.00000 0.02572 0.00331 0.02903 -0.92127 D31 1.22102 -0.00010 0.01996 0.00690 0.02685 1.24787 D32 -3.01413 -0.00023 0.02112 0.00531 0.02643 -2.98770 D33 -3.02519 0.00081 0.02788 0.00578 0.03367 -2.99152 D34 -0.85387 0.00072 0.02212 0.00937 0.03149 -0.82238 D35 1.19417 0.00059 0.02328 0.00779 0.03107 1.22523 D36 1.14577 -0.00000 0.02477 0.00570 0.03047 1.17624 D37 -2.96610 -0.00010 0.01901 0.00929 0.02829 -2.93780 D38 -0.91806 -0.00023 0.02017 0.00771 0.02787 -0.89019 D39 1.18724 -0.00074 -0.02297 -0.01187 -0.03484 1.15241 D40 -0.89877 -0.00012 -0.01974 -0.01204 -0.03178 -0.93054 D41 -2.99958 -0.00030 -0.01962 -0.01270 -0.03232 -3.03190 D42 -3.04128 -0.00070 -0.02326 -0.01506 -0.03831 -3.07960 D43 1.15590 -0.00008 -0.02004 -0.01522 -0.03526 1.12064 D44 -0.94492 -0.00026 -0.01992 -0.01589 -0.03580 -0.98072 D45 -0.93777 -0.00054 -0.02364 -0.01082 -0.03447 -0.97224 D46 -3.02378 0.00007 -0.02042 -0.01099 -0.03141 -3.05519 D47 1.15859 -0.00011 -0.02030 -0.01166 -0.03195 1.12664 D48 -3.08059 0.00010 -0.01618 0.01861 0.00243 -3.07816 D49 0.05966 0.00026 -0.00835 0.01200 0.00365 0.06331 D50 1.14069 -0.00035 -0.01539 0.01723 0.00184 1.14253 D51 -2.00225 -0.00020 -0.00756 0.01062 0.00306 -1.99919 D52 -0.96891 -0.00048 -0.01700 0.01697 -0.00003 -0.96894 D53 2.17134 -0.00032 -0.00917 0.01036 0.00119 2.17253 D54 1.13093 -0.00026 -0.00362 -0.00211 -0.00573 1.12520 D55 -0.97247 -0.00024 -0.00181 -0.00402 -0.00583 -0.97831 D56 -3.05999 -0.00033 -0.00487 -0.00120 -0.00607 -3.06606 D57 -1.06933 0.00026 0.00310 -0.00536 -0.00226 -1.07159 D58 3.11045 0.00028 0.00491 -0.00728 -0.00236 3.10808 D59 1.02293 0.00020 0.00185 -0.00446 -0.00260 1.02033 D60 -3.11532 -0.00004 -0.00158 -0.00203 -0.00360 -3.11893 D61 1.06446 -0.00002 0.00023 -0.00394 -0.00371 1.06075 D62 -1.02306 -0.00010 -0.00283 -0.00112 -0.00395 -1.02701 D63 1.93536 -0.00023 -0.00043 -0.00478 -0.00521 1.93015 D64 -1.24232 -0.00009 0.00799 -0.00975 -0.00175 -1.24408 D65 -2.16419 -0.00016 -0.00722 0.00054 -0.00668 -2.17087 D66 0.94131 -0.00003 0.00120 -0.00443 -0.00323 0.93809 D67 -0.10196 0.00003 -0.00079 -0.00398 -0.00478 -0.10674 D68 3.00354 0.00016 0.00763 -0.00895 -0.00132 3.00222 D69 0.00026 -0.00012 0.00069 -0.00048 0.00020 0.00045 D70 3.13885 0.00008 0.00459 -0.00392 0.00066 3.13951 D71 -3.14005 -0.00027 -0.00684 0.00586 -0.00097 -3.14102 D72 -0.00145 -0.00007 -0.00293 0.00242 -0.00051 -0.00197 D73 -3.14013 -0.00005 -0.00427 0.00404 -0.00024 -3.14037 D74 0.00959 -0.00008 -0.00499 0.00556 0.00055 0.01015 D75 0.00021 0.00010 0.00305 -0.00214 0.00090 0.00111 D76 -3.13326 0.00006 0.00232 -0.00063 0.00169 -3.13156 D77 3.14014 0.00019 0.00459 -0.00433 0.00026 3.14040 D78 -0.00025 0.00015 0.00359 -0.00346 0.00013 -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 -0.00104 0.00047 -0.00058 0.00034 D82 -3.13967 -0.00004 -0.00161 0.00164 0.00002 -3.13964 D83 3.13422 -0.00002 -0.00034 -0.00103 -0.00138 3.13284 D84 -0.00636 -0.00000 -0.00091 0.00014 -0.00078 -0.00714 D85 0.00036 0.00006 0.00077 0.00130 0.00207 0.00243 D86 -3.13484 0.00006 0.00078 0.00105 0.00183 -3.13301 D87 3.13842 -0.00001 -0.00095 0.00092 -0.00002 3.13839 D88 0.00321 -0.00001 -0.00095 0.00068 -0.00027 0.00295 D89 -3.02791 -0.00007 0.00218 -0.00533 -0.00316 -3.03107 D90 0.11400 -0.00007 0.00274 -0.00608 -0.00334 0.11066 D91 0.11737 -0.00000 0.00396 -0.00494 -0.00098 0.11639 D92 -3.02391 -0.00000 0.00452 -0.00569 -0.00116 -3.02507 D93 -3.14100 -0.00003 -0.00047 -0.00005 -0.00053 -3.14153 D94 -0.00024 0.00006 0.00145 -0.00090 0.00055 0.00031 D95 -0.00062 0.00001 0.00053 -0.00093 -0.00040 -0.00102 D96 3.14014 0.00009 0.00246 -0.00178 0.00068 3.14082 D97 3.13985 0.00005 0.00062 0.00028 0.00090 3.14075 D98 -0.00090 -0.00003 -0.00131 0.00113 -0.00019 -0.00109 D99 -0.00274 0.00004 0.00119 -0.00087 0.00031 -0.00243 D100 3.13970 -0.00004 -0.00075 -0.00002 -0.00078 3.13892 D101 -3.13616 0.00000 0.00097 -0.00115 -0.00018 -3.13634 D102 0.01302 0.00001 0.00226 -0.00239 -0.00013 0.01290 D103 0.00511 0.00000 0.00041 -0.00041 0.00000 0.00512 D104 -3.12888 0.00001 0.00170 -0.00165 0.00006 -3.12883 D105 3.13761 -0.00001 -0.00129 0.00136 0.00007 3.13768 D106 -0.00198 -0.00001 -0.00135 0.00143 0.00007 -0.00190 D107 -0.00367 -0.00001 -0.00075 0.00064 -0.00011 -0.00378 D108 3.13992 -0.00001 -0.00081 0.00071 -0.00010 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 3.13104 -0.00001 -0.00106 0.00109 0.00003 3.13107 D112 -0.00661 -0.00000 -0.00077 0.00085 0.00008 -0.00653 D113 0.00023 0.00001 0.00044 -0.00032 0.00012 0.00035 D114 -3.13956 -0.00000 0.00009 -0.00019 -0.00010 -3.13966 D115 3.13979 0.00001 0.00049 -0.00038 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 -3.14079 0.00001 -0.00016 0.00039 0.00023 -3.14056 D119 3.13720 -0.00001 -0.00081 0.00069 -0.00012 3.13708 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 -3.14152 0.00001 0.00056 -0.00038 0.00019 -3.14134 D124 -0.00119 -0.00000 0.00018 -0.00029 -0.00011 -0.00130 Item Value Threshold Converged? Maximum Force 0.002270 0.000002 NO RMS Force 0.000483 0.000001 NO Maximum Displacement 0.257775 0.000006 NO RMS Displacement 0.048435 0.000004 NO Predicted change in Energy=-1.196852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753498 -1.709119 2.565281 2 9 0 -3.572864 -1.088664 1.750078 3 9 0 -7.011327 -1.096937 -1.417595 4 8 0 -0.872184 0.275568 -1.259244 5 7 0 -2.116660 2.033752 0.717335 6 7 0 1.546999 -1.020427 0.230498 7 7 0 -1.790026 2.733407 -0.389762 8 7 0 -3.487564 3.738234 0.698223 9 7 0 8.645920 0.964173 -1.658944 10 6 0 -1.558354 -0.218683 -0.137458 11 6 0 -0.886719 -1.568945 0.262610 12 6 0 -1.431277 0.795392 1.022480 13 6 0 -3.035839 -0.461378 -0.470856 14 6 0 -0.803901 -2.524951 -0.929036 15 6 0 0.477372 -1.385086 0.870723 16 6 0 -3.970028 -0.881663 0.476453 17 6 0 -3.515554 -0.266087 -1.768033 18 6 0 2.649214 -0.969317 1.054154 19 6 0 -5.306782 -1.102399 0.190771 20 6 0 -4.848582 -0.474853 -2.106519 21 6 0 -3.131271 2.641334 1.348766 22 6 0 2.403939 -1.310430 2.361108 23 6 0 -5.722774 -0.890561 -1.114804 24 6 0 3.944137 -0.563411 0.490277 25 6 0 -2.641879 3.744677 -0.358054 26 6 0 5.125540 -0.617792 1.245362 27 6 0 4.009606 -0.108802 -0.835300 28 6 0 6.335631 -0.225388 0.699218 29 6 0 5.214301 0.285153 -1.393863 30 6 0 6.386019 0.229608 -0.626776 31 6 0 7.631798 0.634301 -1.195230 32 1 0 -1.527320 -2.014364 1.029285 33 1 0 -0.372581 1.016705 1.179920 34 1 0 -1.855655 0.402035 1.945939 35 1 0 -0.151004 -2.114851 -1.701183 36 1 0 -1.794948 -2.692648 -1.358003 37 1 0 -0.401362 -3.488771 -0.607231 38 1 0 -1.065894 1.230810 -1.317195 39 1 0 -2.809695 0.051376 -2.527115 40 1 0 -5.994735 -1.426779 0.962462 41 1 0 -5.207741 -0.321274 -3.117935 42 1 0 -3.562573 2.262300 2.264794 43 1 0 3.087505 -1.343300 3.197727 44 1 0 -2.644151 4.508578 -1.123623 45 1 0 5.106820 -0.976243 2.268961 46 1 0 3.097936 -0.067866 -1.420289 47 1 0 7.242942 -0.272446 1.291775 48 1 0 5.253663 0.636851 -2.419374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446002 0.000000 3 F 8.748176 4.675174 0.000000 4 O 4.605304 4.267414 6.292688 0.000000 5 N 5.065749 3.596745 6.190065 2.923491 0.000000 6 N 2.560303 5.341047 8.715906 3.122720 4.794520 7 N 5.910823 4.729234 6.556674 2.763947 1.349766 8 N 7.151656 4.940913 6.346060 4.760457 2.187464 9 N 9.342425 12.850458 15.794171 9.551348 11.073565 10 C 3.856276 2.894462 5.669656 1.404819 2.473023 11 C 2.830593 3.107830 6.368415 2.391334 3.833922 12 C 3.664159 2.943716 6.377447 2.406048 1.447895 13 C 5.013389 2.369479 4.135790 2.417860 2.912450 14 C 3.911692 4.111901 6.388275 2.820745 5.021519 15 C 1.747218 4.155183 7.835818 3.019244 4.294297 16 C 5.230639 1.350077 3.589326 3.734765 3.463040 17 C 6.251781 3.613450 3.610201 2.745845 3.663771 18 C 2.534670 6.262013 9.972556 4.393380 5.643176 19 C 6.537079 2.331973 2.343576 4.864873 4.504396 20 C 7.398138 4.108231 2.353523 4.134338 4.661614 21 C 5.958002 3.777425 6.056588 4.183544 1.340633 22 C 1.710144 6.012048 10.147483 5.133743 5.858444 23 C 7.493675 3.587325 1.339643 4.990886 4.991231 24 C 3.974729 7.639915 11.133141 5.192462 6.597733 25 C 7.058213 5.354638 6.607264 3.997335 2.087960 26 C 4.695522 8.725749 12.434809 6.560780 7.730393 27 C 4.972646 8.070822 11.080453 4.915215 6.673256 28 C 6.069914 10.001392 13.541853 7.485928 8.749016 29 C 6.288935 9.433240 12.303525 6.087981 7.826733 30 C 6.758194 10.323112 13.486067 7.285852 8.795291 31 C 8.181936 11.712725 14.746788 8.511786 10.032389 32 H 2.766693 2.358117 6.074803 3.303083 4.102668 33 H 3.258435 3.872916 7.435558 2.597770 2.071276 34 H 3.412952 2.282401 6.335712 3.355057 2.059149 35 H 4.380121 4.967232 6.941225 2.535648 5.188829 36 H 4.780593 3.923508 5.455314 3.109912 5.171981 37 H 3.816503 4.623401 7.075959 3.849291 5.932536 38 H 5.198750 4.590537 6.385661 0.976407 2.426549 39 H 6.459737 4.491826 4.494816 2.326308 3.864786 40 H 6.941714 2.569069 2.609009 5.837336 5.203348 41 H 8.352332 5.192231 2.597255 4.754788 5.459874 42 H 5.872899 3.390280 6.061219 4.858410 2.130147 43 H 2.445690 6.820634 11.106228 6.177739 6.681330 44 H 7.988229 6.360014 7.111993 4.590930 3.129238 45 H 4.424513 8.695907 12.667073 7.054342 7.977862 46 H 4.906614 7.456060 10.161505 3.988199 6.014835 47 H 6.767476 10.856239 14.532882 8.524276 9.656640 48 H 7.113497 9.913088 12.427371 6.245192 8.130925 6 7 8 9 10 6 N 0.000000 7 N 5.060802 0.000000 8 N 6.943374 2.252782 0.000000 9 N 7.609423 10.660675 12.667798 0.000000 10 C 3.228220 2.971896 4.480782 10.384666 0.000000 11 C 2.494972 4.444297 5.926238 10.048894 1.560242 12 C 3.576949 2.424670 3.604688 10.429211 1.545948 13 C 4.669779 3.430055 4.382641 11.828240 1.533954 14 C 3.022390 5.377135 7.005534 10.099796 2.552384 15 C 1.298833 4.867432 6.480654 8.868113 2.553645 16 C 5.524249 4.309463 4.650312 12.927845 2.575383 17 C 5.494779 3.724788 4.702955 12.224030 2.547872 18 C 1.376916 5.958347 7.742594 6.860013 4.437006 19 C 6.854386 5.236219 5.196035 14.225683 3.865151 20 C 6.831014 4.753415 5.241092 13.578392 3.842971 21 C 6.045265 2.197702 1.324137 12.270348 3.586451 22 C 2.314724 6.442766 7.934986 7.765113 4.809835 23 C 7.394342 5.396789 5.450593 14.498120 4.330013 24 C 2.454103 6.672638 8.589388 5.390680 5.548901 25 C 6.371758 1.322621 1.353125 11.697775 4.114719 26 C 3.741393 7.856794 9.667466 4.830185 6.837099 27 C 2.833976 6.473977 8.564983 4.829604 5.612596 28 C 4.876760 8.715884 10.592708 3.509048 7.938204 29 C 4.218079 7.487507 9.592865 3.508183 6.906610 30 C 5.070861 8.554116 10.561900 2.590774 7.972043 31 C 6.464953 9.686371 11.698709 1.162880 9.290068 32 H 3.328274 4.962261 6.086423 10.935862 2.141663 33 H 2.955689 2.723988 4.164357 9.454908 2.160493 34 H 4.067454 3.300772 3.917926 11.117296 2.194134 35 H 2.795061 5.283164 7.151810 9.320303 2.832194 36 H 4.060575 5.511768 6.960550 11.066826 2.768791 37 H 3.254324 6.378963 7.966081 10.138448 3.500398 38 H 3.780296 1.908480 4.026608 9.721483 1.932700 39 H 5.266306 3.577890 4.945223 11.524671 2.710950 40 H 7.588059 6.067556 5.747442 15.064435 4.727662 41 H 7.571482 5.334303 5.831096 13.989459 4.712939 42 H 6.404872 3.226535 2.153636 12.889072 3.992867 43 H 3.358847 7.299309 8.677617 7.733542 5.828570 44 H 7.068895 2.102217 2.150325 11.845467 4.949593 45 H 4.102390 8.270235 9.927585 5.631953 7.126661 46 H 2.457209 5.727240 7.895777 5.648203 4.832125 47 H 5.842050 9.667327 11.470903 3.493468 8.916749 48 H 4.848479 7.624200 9.785042 3.491820 7.234822 11 12 13 14 15 11 C 0.000000 12 C 2.542447 0.000000 13 C 2.526538 2.526686 0.000000 14 C 1.529976 3.902140 3.074054 0.000000 15 C 1.504775 2.901802 3.872431 2.485978 0.000000 16 C 3.166209 3.091264 1.395257 3.834078 4.493133 17 C 3.568154 3.641141 1.396758 3.627595 4.915145 18 C 3.672726 4.445853 5.907917 4.275166 2.218876 19 C 4.445197 4.394642 2.450681 4.853201 5.830838 20 C 4.744067 4.804386 2.441641 4.684956 6.169139 21 C 4.893281 2.530601 3.598188 6.107007 5.427973 22 C 3.911388 4.575510 6.191292 4.752931 2.436900 23 C 5.073943 5.082062 2.796155 5.186622 6.529064 24 C 4.939646 5.569979 7.046578 5.329724 3.583065 25 C 5.630310 3.474149 4.225971 6.558385 6.128139 26 C 6.165854 6.711082 8.341342 6.597237 4.725946 27 C 5.226033 5.819976 7.063669 5.386688 4.125057 28 C 7.359220 7.840367 9.447180 7.675423 5.974405 29 C 6.588173 7.089624 8.335110 6.658191 5.509678 30 C 7.544437 8.009387 9.448449 7.705447 6.305701 31 C 8.918785 9.331856 10.748196 9.011812 7.715693 32 H 1.093873 2.811405 2.633974 2.149199 2.107112 33 H 2.791305 1.092980 3.464497 4.144522 2.566442 34 H 2.767164 1.089772 2.824751 4.235436 3.129362 35 H 2.166973 4.186520 3.545413 1.091177 2.746290 36 H 2.171169 4.238558 2.702851 1.092844 3.440984 37 H 2.162851 4.697950 4.015491 1.092952 2.716985 38 H 3.219707 2.407732 2.731387 3.784845 3.743203 39 H 3.755775 3.879848 2.131258 3.635179 4.941006 40 H 5.157696 5.076100 3.426582 5.632806 6.472891 41 H 5.626366 5.714163 3.426925 5.388996 7.025781 42 H 5.084031 2.870119 3.896107 6.381896 5.618542 43 H 4.945734 5.452073 7.192470 5.793921 3.497069 44 H 6.476611 4.456968 5.027921 7.272889 6.961077 45 H 6.348169 6.887606 8.606659 6.896543 4.853247 46 H 4.578521 5.217864 6.219282 4.637124 3.721715 47 H 8.296474 8.743848 10.430527 8.646240 6.869366 48 H 7.054280 7.520633 8.585958 6.993724 6.142144 16 17 18 19 20 16 C 0.000000 17 C 2.371328 0.000000 18 C 6.644982 6.816424 0.000000 19 C 1.384648 2.782953 8.003812 0.000000 20 C 2.758459 1.391086 8.151766 2.425139 0.000000 21 C 3.725044 4.279627 6.821848 4.482112 4.959715 22 C 6.660572 7.292520 1.372824 8.013043 8.559027 23 C 2.367339 2.385056 8.648743 1.386524 1.385829 24 C 7.920574 7.799703 1.469539 9.271446 9.168594 25 C 4.885019 4.340228 7.225769 5.558512 5.072584 26 C 9.131824 9.158207 2.508450 10.496683 10.523244 27 C 8.123581 7.584376 2.482175 9.425239 8.956422 28 C 10.328936 10.155532 3.777444 11.686464 11.533474 29 C 9.445181 8.755241 3.761137 10.729844 10.116675 30 C 10.473765 9.979446 4.269270 11.796789 11.353510 31 C 11.819266 11.198315 5.697146 13.127984 12.562666 32 H 2.748719 3.851563 4.305366 3.977325 4.820181 33 H 4.127989 4.496028 3.618197 5.460344 5.749784 34 H 2.877125 4.122529 4.792674 4.153819 5.113606 35 H 4.565939 3.839609 4.092107 5.584496 4.992107 36 H 3.372813 3.002800 5.342185 4.154584 3.847541 37 H 4.550467 4.629399 4.291137 5.513140 5.577574 38 H 4.014189 2.905992 4.926041 5.069808 4.223867 39 H 3.352366 1.084078 6.608100 3.866981 2.147296 40 H 2.152392 3.866412 8.656531 1.083517 3.411520 41 H 3.842603 2.165359 8.919531 3.401103 1.084225 42 H 3.639875 4.760110 7.106004 4.320305 5.315468 43 H 7.578075 8.331840 2.219655 8.919858 9.584921 44 H 5.776928 4.896124 7.922737 6.348251 5.537164 45 H 9.252632 9.547092 2.741465 10.619693 10.886057 46 H 7.363152 6.625591 2.671485 8.620037 7.986470 47 H 11.259067 11.185155 4.652358 12.625236 12.561621 48 H 9.786121 8.839610 4.629074 11.016389 10.168044 21 22 23 24 25 21 C 0.000000 22 C 6.876033 0.000000 23 C 5.025867 8.848825 0.000000 24 C 7.814653 2.535796 9.804717 0.000000 25 C 2.090480 7.642527 5.616940 7.915485 0.000000 26 C 8.877361 3.021879 11.105436 1.403148 9.051789 27 C 7.957733 3.773474 9.767726 1.402893 7.701903 28 C 9.912732 4.404248 12.212217 2.424285 9.872939 29 C 9.095174 4.954173 11.003626 2.425564 8.646431 30 C 10.014890 5.211155 12.170284 2.799906 9.691794 31 C 11.240274 6.615137 13.441587 4.227800 10.766789 32 H 4.934598 4.209997 4.843747 5.686180 6.027728 33 H 3.205979 3.810489 6.126009 4.648272 3.867416 34 H 2.645425 4.609668 5.098388 6.057114 4.135189 35 H 6.387917 4.865905 5.734749 4.896901 6.507113 36 H 6.128925 5.776934 4.328334 6.394285 6.569349 37 H 6.989743 4.628814 5.943546 5.352160 7.576593 38 H 3.655504 5.659290 5.121299 5.620196 3.118205 39 H 4.672660 7.275385 3.371631 7.422727 4.286427 40 H 4.989809 8.515131 2.162528 9.987469 6.303124 41 H 5.748060 9.430590 2.145199 9.840463 5.543695 42 H 1.081108 6.955066 5.101831 8.214880 3.150310 43 H 7.613747 1.080867 9.819568 2.944882 8.447303 44 H 3.136334 8.455023 6.215198 8.469669 1.081501 45 H 9.044322 2.725020 11.346246 2.164712 9.446196 46 H 7.335560 4.040366 8.864257 2.147529 6.972037 47 H 10.775791 5.063283 13.201646 3.407223 10.796708 48 H 9.408717 5.896256 11.158721 3.409040 8.731964 26 27 28 29 30 26 C 0.000000 27 C 2.415272 0.000000 28 C 1.384404 2.789038 0.000000 29 C 2.790824 1.385093 2.428790 0.000000 30 C 2.410767 2.409428 1.402790 1.401582 0.000000 31 C 3.715583 3.715108 2.451132 2.450643 1.427894 32 H 6.801298 6.145355 8.070649 7.523887 8.390405 33 H 5.736305 4.952922 6.839150 6.194577 7.040054 34 H 7.089988 6.511338 8.309340 7.819988 8.635612 35 H 6.226173 4.699431 7.169967 5.885657 7.027340 36 H 7.679564 6.375133 8.742188 7.615652 8.717941 37 H 6.497790 5.561731 7.598918 6.811532 7.739204 38 H 6.951107 5.271383 7.808266 6.351456 7.550503 39 H 8.811773 7.027856 9.701692 8.106999 9.391711 40 H 11.153251 10.249675 12.391552 11.581255 12.591758 41 H 11.220650 9.498161 12.158507 10.581075 11.871168 42 H 9.209641 8.518838 10.325409 9.712281 10.557817 43 H 2.914048 4.317356 4.247658 5.315808 5.289712 44 H 9.605200 8.104061 10.313567 8.925560 10.005020 45 H 1.084709 3.404816 2.130225 3.875430 3.387584 46 H 3.394009 1.083988 3.872957 2.145769 3.395534 47 H 2.145882 3.873718 1.084689 3.411591 2.160373 48 H 3.875673 2.147782 3.411704 1.084857 2.159048 31 32 33 34 35 31 C 0.000000 32 H 9.790472 0.000000 33 H 8.358090 3.247075 0.000000 34 H 9.996632 2.605196 1.778795 0.000000 35 H 8.269572 3.059379 4.261044 4.747847 0.000000 36 H 9.997931 2.496164 4.714179 4.527337 1.776000 37 H 9.048599 2.473831 4.847066 4.875655 1.773997 38 H 8.718977 4.031134 2.600406 3.458126 3.489688 39 H 10.542225 4.308103 4.540209 4.587087 3.527513 40 H 13.949412 4.506386 6.134046 4.630742 6.458919 41 H 13.017822 5.797542 6.606098 6.115757 5.549297 42 H 11.829459 4.894752 3.592284 2.544764 6.821087 43 H 6.622656 5.142867 4.649018 5.389619 5.923052 44 H 10.982272 6.959245 4.760201 5.187256 7.100646 45 H 4.579301 6.828345 5.931415 7.104931 6.686043 46 H 4.593430 5.584107 4.470108 6.007525 3.850280 47 H 2.675555 8.945428 7.724676 9.146984 8.186738 48 H 2.674708 8.056297 6.689830 8.345867 6.107216 36 37 38 39 40 36 H 0.000000 37 H 1.771878 0.000000 38 H 3.990828 4.818724 0.000000 39 H 3.150588 4.692405 2.428130 0.000000 40 H 4.962377 6.164540 6.045915 4.950411 0.000000 41 H 4.513084 6.279964 4.775618 2.497711 4.300133 42 H 6.387540 7.163560 4.486427 5.330798 4.606602 43 H 6.812765 5.590434 6.652916 8.336421 9.353633 44 H 7.254911 8.321920 3.643093 4.675879 7.127876 45 H 7.983440 6.702637 7.472215 9.312871 11.187244 46 H 5.552807 4.960719 4.362874 6.011604 9.497410 47 H 9.724307 8.508017 8.837605 10.758452 13.291991 48 H 7.867337 7.230763 6.442390 8.085304 11.925679 41 42 43 44 45 41 H 0.000000 42 H 6.193158 0.000000 43 H 10.475841 7.621959 0.000000 44 H 5.820374 4.167808 9.261232 0.000000 45 H 11.654948 9.254542 2.252769 10.083176 0.000000 46 H 8.481184 7.960646 4.790919 7.348701 4.297828 47 H 13.208612 11.141403 4.695427 11.244863 2.452192 48 H 10.528389 10.114817 6.337591 8.890709 4.960254 46 47 48 46 H 0.000000 47 H 4.957642 0.000000 48 H 2.478297 4.307746 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2762570 0.0625354 0.0595822 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6746896919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= -0.001428 -0.001303 0.004763 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 3.22D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1623 965. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2557 976. Error on total polarization charges = 0.01045 SCF Done: E(RPBE1PBE) = -1793.75080906 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 -0.000358675 -0.000039717 -0.000007611 2 9 0.000154580 -0.000502630 0.000142792 3 9 0.000261639 0.000025236 0.000108729 4 8 -0.000040836 -0.000896047 0.000317155 5 7 -0.000058886 -0.000538111 -0.000187451 6 7 0.000028345 -0.000082765 0.000374483 7 7 -0.000087223 0.000233390 0.000348197 8 7 0.000174295 -0.000180010 -0.000066001 9 7 -0.000417907 -0.000134774 0.000225774 10 6 0.000130933 0.000134726 -0.000221071 11 6 -0.000011891 0.000250548 -0.000411052 12 6 0.000314841 0.000262429 -0.000093604 13 6 0.000050817 0.000239502 -0.000210462 14 6 -0.000029425 0.000138833 0.000017461 15 6 0.000487099 -0.000170997 -0.000069721 16 6 -0.000018602 0.000141715 -0.000168240 17 6 0.000182938 -0.000238923 0.000165631 18 6 -0.000185689 0.000186151 -0.000303824 19 6 -0.000002799 0.000024208 -0.000132522 20 6 -0.000037828 -0.000095971 0.000180268 21 6 0.000300814 0.000851080 -0.000517327 22 6 0.000093715 -0.000060143 0.000060233 23 6 -0.000335627 -0.000012098 -0.000189823 24 6 0.000137728 0.000042697 -0.000193845 25 6 -0.000620785 -0.000117062 0.000484947 26 6 -0.000186109 0.000158594 -0.000417942 27 6 -0.000184384 -0.000203555 0.000405623 28 6 -0.000363475 0.000053547 -0.000356407 29 6 0.000223000 -0.000133824 0.000565712 30 6 0.000023370 -0.000018983 0.000092276 31 6 0.000760186 0.000244270 -0.000384851 32 1 -0.000294330 -0.000187278 0.000328809 33 1 0.000011290 0.000026545 -0.000114831 34 1 0.000055040 0.000007046 -0.000065121 35 1 -0.000043767 0.000114448 0.000186659 36 1 -0.000158871 0.000057865 -0.000024158 37 1 0.000024229 -0.000050816 0.000027488 38 1 0.000085109 0.000349060 -0.000071346 39 1 0.000195228 0.000082785 0.000089368 40 1 0.000015919 0.000025352 -0.000067407 41 1 -0.000018307 -0.000000792 0.000101013 42 1 -0.000112990 0.000056386 0.000027934 43 1 -0.000052472 0.000007623 -0.000109731 44 1 -0.000041840 0.000014093 0.000073667 45 1 -0.000044393 -0.000061098 0.000095791 46 1 -0.000213567 -0.000066360 0.000066475 47 1 0.000094661 0.000060722 -0.000147704 48 1 0.000114902 0.000003104 0.000045567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000896047 RMS 0.000238866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000779269 RMS 0.000207768 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= -8.75D-05 DEPred=-1.20D-04 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.5227D-01 4.1542D-01 Trust test= 7.31D-01 RLast= 1.38D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00237 0.00373 0.00608 0.00690 0.00737 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 0.06478 0.07380 0.09234 0.12767 Eigenvalues --- 0.14225 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16054 0.16143 0.16985 Eigenvalues --- 0.17162 0.18454 0.19100 0.21628 0.22115 Eigenvalues --- 0.22479 0.23008 0.23294 0.23626 0.23893 Eigenvalues --- 0.24104 0.24294 0.24689 0.24835 0.24993 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25264 Eigenvalues --- 0.25894 0.26884 0.27611 0.29252 0.29498 Eigenvalues --- 0.29583 0.31271 0.32160 0.33293 0.34394 Eigenvalues --- 0.34443 0.34458 0.34495 0.34724 0.34869 Eigenvalues --- 0.35322 0.35392 0.35407 0.35455 0.35484 Eigenvalues --- 0.35518 0.35606 0.35800 0.35824 0.35871 Eigenvalues --- 0.35955 0.39835 0.41126 0.41675 0.42391 Eigenvalues --- 0.42920 0.42970 0.44698 0.45491 0.45868 Eigenvalues --- 0.46654 0.46739 0.47349 0.47608 0.47662 Eigenvalues --- 0.47973 0.48132 0.48316 0.49360 0.51894 Eigenvalues --- 0.52909 0.53327 0.55448 0.56918 0.59224 Eigenvalues --- 0.61501 0.64669 1.26487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.01904553D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.19598 0.20856 0.20764 0.38782 Iteration 1 RMS(Cart)= 0.02300235 RMS(Int)= 0.00016655 Iteration 2 RMS(Cart)= 0.00032528 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30176 -0.00011 0.00293 -0.00403 -0.00110 3.30066 R2 3.23170 0.00023 0.00271 -0.00305 -0.00034 3.23136 R3 2.55128 0.00026 0.00279 -0.00326 -0.00047 2.55080 R4 2.53156 -0.00028 -0.00337 0.00403 0.00067 2.53223 R5 2.65472 -0.00037 -0.00331 0.00342 0.00011 2.65483 R6 1.84514 0.00033 -0.00028 0.00048 0.00020 1.84534 R7 2.55069 -0.00018 -0.00047 -0.00019 -0.00066 2.55002 R8 2.73613 0.00046 -0.00170 0.00245 0.00074 2.73687 R9 2.53343 0.00026 0.00213 -0.00217 -0.00004 2.53339 R10 2.45444 -0.00040 -0.00294 0.00333 0.00039 2.45483 R11 2.60199 -0.00048 -0.00120 0.00065 -0.00055 2.60145 R12 2.49939 0.00026 0.00055 -0.00033 0.00022 2.49961 R13 2.50226 -0.00051 -0.00324 0.00307 -0.00016 2.50210 R14 2.55704 -0.00069 -0.00136 0.00092 -0.00044 2.55660 R15 2.19752 -0.00049 -0.00078 0.00073 -0.00005 2.19748 R16 2.94843 -0.00030 0.00164 -0.00378 -0.00215 2.94628 R17 2.92142 0.00029 0.00014 -0.00045 -0.00031 2.92111 R18 2.89875 -0.00039 -0.00058 0.00006 -0.00052 2.89823 R19 2.89124 -0.00034 -0.00041 -0.00012 -0.00053 2.89070 R20 2.84361 -0.00008 -0.00067 0.00036 -0.00031 2.84330 R21 2.06712 0.00048 0.00128 -0.00079 0.00049 2.06761 R22 2.06543 -0.00000 0.00021 -0.00014 0.00007 2.06550 R23 2.05937 -0.00008 0.00031 -0.00037 -0.00005 2.05932 R24 2.63665 -0.00004 -0.00112 0.00142 0.00030 2.63695 R25 2.63949 -0.00045 -0.00044 -0.00014 -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 2.61660 0.00006 -0.00051 0.00079 0.00028 2.61688 R30 2.62877 0.00006 -0.00064 0.00089 0.00025 2.62902 R31 2.04861 0.00009 0.00026 -0.00020 0.00006 2.04867 R32 2.59426 0.00009 -0.00037 0.00072 0.00036 2.59462 R33 2.77703 -0.00007 0.00011 -0.00037 -0.00026 2.77676 R34 2.62015 -0.00010 0.00052 -0.00089 -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 2.04254 -0.00012 -0.00026 0.00006 -0.00020 2.04234 R40 2.65157 -0.00031 -0.00152 0.00146 -0.00006 2.65150 R41 2.65108 -0.00062 -0.00086 -0.00005 -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 0.00072 -0.00074 -0.00002 2.04978 R45 2.61745 0.00027 0.00003 0.00043 0.00046 2.61791 R46 2.04844 0.00014 0.00043 -0.00022 0.00021 2.04865 R47 2.65089 -0.00044 -0.00092 0.00038 -0.00054 2.65035 R48 2.04977 -0.00000 0.00022 -0.00031 -0.00009 2.04967 R49 2.64861 -0.00029 -0.00083 0.00059 -0.00024 2.64837 R50 2.05008 -0.00004 0.00023 -0.00042 -0.00019 2.04989 R51 2.69833 0.00039 0.00129 -0.00094 0.00035 2.69868 A1 1.56429 -0.00023 -0.00158 0.00136 -0.00023 1.56406 A2 1.86993 0.00024 0.00261 -0.00369 -0.00108 1.86885 A3 2.09630 0.00078 -0.00015 0.00075 0.00061 2.09691 A4 1.91191 -0.00056 -0.00151 0.00138 -0.00012 1.91179 A5 2.27392 -0.00022 0.00165 -0.00214 -0.00048 2.27344 A6 1.95497 0.00013 0.00207 -0.00272 -0.00066 1.95431 A7 1.79344 0.00006 0.00017 -0.00161 -0.00144 1.79199 A8 1.79188 -0.00018 0.00045 -0.00295 -0.00250 1.78938 A9 1.87441 -0.00000 0.00101 -0.00250 -0.00148 1.87293 A10 1.90520 -0.00010 0.00036 -0.00110 -0.00073 1.90447 A11 1.93111 0.00005 -0.00004 0.00027 0.00023 1.93134 A12 1.91761 0.00029 0.00127 -0.00090 0.00037 1.91798 A13 1.91074 -0.00054 -0.00415 0.00435 0.00020 1.91094 A14 1.92414 0.00030 0.00154 -0.00020 0.00135 1.92548 A15 1.94373 -0.00038 -0.00331 0.00324 -0.00005 1.94367 A16 1.96937 0.00026 -0.00055 -0.00002 -0.00056 1.96882 A17 1.85461 0.00004 0.00021 0.00012 0.00032 1.85493 A18 1.91988 0.00009 -0.00053 0.00054 0.00002 1.91990 A19 1.89986 0.00008 0.00323 -0.00319 0.00004 1.89990 A20 1.87275 -0.00008 0.00130 -0.00105 0.00026 1.87301 A21 1.94334 0.00069 0.00112 -0.00102 0.00010 1.94344 A22 1.89198 0.00004 0.00118 -0.00034 0.00085 1.89283 A23 1.87860 -0.00045 0.00045 -0.00138 -0.00093 1.87768 A24 1.89708 -0.00027 -0.00335 0.00359 0.00024 1.89732 A25 1.94660 -0.00013 -0.00106 0.00116 0.00010 1.94670 A26 1.90522 0.00012 0.00178 -0.00214 -0.00035 1.90487 A27 2.14717 0.00033 0.00167 -0.00144 0.00024 2.14741 A28 2.10660 -0.00042 -0.00175 0.00135 -0.00039 2.10622 A29 2.02941 0.00010 0.00005 0.00009 0.00015 2.02956 A30 1.92698 -0.00027 -0.00523 0.00558 0.00036 1.92733 A31 1.93106 -0.00007 0.00006 -0.00021 -0.00014 1.93091 A32 1.91945 0.00005 0.00126 -0.00126 0.00001 1.91946 A33 1.89919 0.00013 0.00132 -0.00146 -0.00013 1.89906 A34 1.89590 0.00011 0.00132 -0.00151 -0.00019 1.89571 A35 1.89046 0.00006 0.00139 -0.00130 0.00009 1.89056 A36 1.98230 0.00018 -0.00018 0.00091 0.00073 1.98303 A37 2.10894 -0.00000 0.00168 -0.00234 -0.00065 2.10830 A38 2.19154 -0.00017 -0.00140 0.00137 -0.00002 2.19151 A39 2.08257 0.00008 -0.00019 0.00049 0.00030 2.08287 A40 2.04227 0.00003 0.00002 -0.00002 0.00001 2.04227 A41 2.15835 -0.00012 0.00016 -0.00047 -0.00031 2.15804 A42 2.13425 -0.00001 -0.00043 0.00048 0.00005 2.13430 A43 2.05738 -0.00020 -0.00401 0.00452 0.00051 2.05789 A44 2.09152 0.00021 0.00444 -0.00499 -0.00055 2.09097 A45 2.00121 -0.00007 -0.00087 0.00096 0.00009 2.00130 A46 2.07842 -0.00031 -0.00234 0.00187 -0.00047 2.07795 A47 2.20355 0.00038 0.00320 -0.00283 0.00037 2.20392 A48 2.04830 0.00007 0.00082 -0.00082 -0.00000 2.04830 A49 2.11034 0.00000 0.00068 -0.00083 -0.00015 2.11019 A50 2.12454 -0.00007 -0.00150 0.00165 0.00015 2.12469 A51 2.06618 0.00007 0.00135 -0.00149 -0.00014 2.06605 A52 2.12135 0.00001 0.00116 -0.00143 -0.00027 2.12108 A53 2.09565 -0.00008 -0.00251 0.00291 0.00041 2.09605 A54 1.92588 0.00050 0.00088 0.00073 0.00161 1.92749 A55 2.14374 -0.00013 -0.00025 0.00013 -0.00012 2.14363 A56 2.21350 -0.00037 -0.00060 -0.00090 -0.00149 2.21201 A57 1.92199 -0.00001 0.00056 -0.00050 0.00006 1.92205 A58 2.10696 0.00003 0.00127 -0.00174 -0.00047 2.10649 A59 2.25422 -0.00002 -0.00184 0.00225 0.00041 2.25463 A60 2.06903 -0.00001 0.00068 -0.00089 -0.00021 2.06882 A61 2.08428 0.00012 0.00128 -0.00132 -0.00004 2.08425 A62 2.12987 -0.00011 -0.00196 0.00221 0.00024 2.13012 A63 2.12319 0.00040 0.00213 -0.00132 0.00081 2.12400 A64 2.08655 -0.00030 -0.00237 0.00203 -0.00034 2.08621 A65 2.07344 -0.00011 0.00024 -0.00071 -0.00047 2.07297 A66 2.00160 0.00018 0.00002 0.00244 0.00246 2.00406 A67 2.12286 -0.00002 0.00051 -0.00154 -0.00103 2.12183 A68 2.15872 -0.00016 -0.00053 -0.00090 -0.00143 2.15729 A69 2.10909 0.00009 0.00001 0.00027 0.00028 2.10937 A70 2.10145 -0.00009 -0.00112 0.00110 -0.00002 2.10143 A71 2.07262 0.00000 0.00109 -0.00135 -0.00026 2.07236 A72 2.11040 -0.00006 -0.00143 0.00164 0.00021 2.11061 A73 2.07477 -0.00016 -0.00284 0.00285 0.00001 2.07479 A74 2.09801 0.00022 0.00427 -0.00449 -0.00022 2.09779 A75 2.09005 0.00018 0.00121 -0.00100 0.00021 2.09026 A76 2.09826 0.00010 0.00188 -0.00180 0.00008 2.09833 A77 2.09487 -0.00028 -0.00310 0.00281 -0.00029 2.09458 A78 2.08879 0.00030 0.00243 -0.00210 0.00033 2.08911 A79 2.10015 -0.00003 0.00057 -0.00067 -0.00010 2.10004 A80 2.09425 -0.00027 -0.00300 0.00278 -0.00022 2.09403 A81 2.09458 -0.00040 -0.00247 0.00191 -0.00056 2.09403 A82 2.09391 0.00016 0.00048 -0.00011 0.00037 2.09428 A83 2.09469 0.00024 0.00199 -0.00181 0.00019 2.09488 A84 3.14239 -0.00007 -0.00112 0.00030 -0.00082 3.14157 A85 3.14149 -0.00002 -0.00027 -0.00008 -0.00035 3.14114 D1 0.00684 0.00000 -0.00039 0.00022 -0.00017 0.00667 D2 3.11947 0.00005 0.00394 -0.00186 0.00206 3.12153 D3 -0.00495 0.00001 0.00067 -0.00097 -0.00030 -0.00526 D4 3.13109 -0.00000 0.00052 -0.00097 -0.00045 3.13064 D5 -2.79992 -0.00025 0.00775 -0.00897 -0.00122 -2.80114 D6 -0.72168 0.00004 0.01005 -0.01208 -0.00203 -0.72371 D7 1.39874 0.00038 0.01218 -0.01287 -0.00069 1.39805 D8 3.10038 -0.00008 -0.00176 0.00186 0.00009 3.10048 D9 0.00310 -0.00013 -0.00193 0.00198 0.00006 0.00316 D10 -0.99592 -0.00002 -0.00747 0.01318 0.00571 -0.99022 D11 1.09006 0.00008 -0.01016 0.01676 0.00660 1.09666 D12 -3.13446 0.00001 -0.00716 0.01330 0.00614 -3.12832 D13 2.09092 0.00005 -0.00738 0.01315 0.00577 2.09669 D14 -2.10628 0.00015 -0.01007 0.01674 0.00667 -2.09962 D15 -0.04762 0.00007 -0.00707 0.01327 0.00620 -0.04141 D16 -0.00846 0.00012 0.00186 -0.00208 -0.00022 -0.00867 D17 -3.13913 0.00004 -0.00178 0.00165 -0.00013 -3.13926 D18 -3.09979 0.00003 0.00175 -0.00205 -0.00030 -3.10009 D19 0.05272 -0.00005 -0.00189 0.00168 -0.00021 0.05252 D20 -0.00665 -0.00002 -0.00002 0.00062 0.00060 -0.00605 D21 -3.11767 -0.00007 -0.00463 0.00289 -0.00175 -3.11941 D22 0.00275 0.00003 0.00056 -0.00141 -0.00086 0.00189 D23 -3.13365 0.00001 0.00052 -0.00071 -0.00019 -3.13384 D24 0.00321 0.00011 0.00141 -0.00130 0.00012 0.00333 D25 3.14112 0.00002 -0.00047 0.00024 -0.00022 3.14090 D26 0.00965 -0.00004 -0.00091 0.00116 0.00025 0.00990 D27 3.13977 0.00004 0.00291 -0.00274 0.00017 3.13994 D28 -0.00809 -0.00004 -0.00035 0.00012 -0.00023 -0.00831 D29 3.13727 0.00005 0.00157 -0.00145 0.00012 3.13739 D30 -0.92127 0.00004 0.00109 0.00722 0.00831 -0.91296 D31 1.24787 0.00005 -0.00255 0.01043 0.00788 1.25575 D32 -2.98770 0.00012 -0.00113 0.00922 0.00809 -2.97961 D33 -2.99152 -0.00000 -0.00064 0.01049 0.00985 -2.98167 D34 -0.82238 0.00001 -0.00428 0.01370 0.00942 -0.81297 D35 1.22523 0.00008 -0.00286 0.01249 0.00963 1.23486 D36 1.17624 -0.00021 -0.00072 0.00853 0.00782 1.18406 D37 -2.93780 -0.00020 -0.00435 0.01175 0.00739 -2.93042 D38 -0.89019 -0.00013 -0.00294 0.01054 0.00760 -0.88258 D39 1.15241 0.00040 0.01115 0.01383 0.02498 1.17739 D40 -0.93054 0.00011 0.01114 0.01258 0.02373 -0.90682 D41 -3.03190 0.00021 0.01177 0.01217 0.02394 -3.00796 D42 -3.07960 0.00050 0.01333 0.00964 0.02297 -3.05663 D43 1.12064 0.00021 0.01332 0.00839 0.02171 1.14235 D44 -0.98072 0.00032 0.01395 0.00797 0.02193 -0.95879 D45 -0.97224 0.00021 0.00998 0.01434 0.02432 -0.94792 D46 -3.05519 -0.00008 0.00998 0.01309 0.02306 -3.03213 D47 1.12664 0.00002 0.01060 0.01267 0.02328 1.14992 D48 -3.07816 -0.00048 -0.01214 -0.01564 -0.02778 -3.10594 D49 0.06331 -0.00032 -0.00652 -0.01758 -0.02410 0.03921 D50 1.14253 -0.00017 -0.01081 -0.01542 -0.02623 1.11631 D51 -1.99919 -0.00001 -0.00519 -0.01735 -0.02254 -2.02173 D52 -0.96894 -0.00037 -0.01069 -0.01697 -0.02767 -0.99660 D53 2.17253 -0.00021 -0.00507 -0.01890 -0.02398 2.14855 D54 1.12520 0.00007 0.00104 -0.00308 -0.00204 1.12316 D55 -0.97831 0.00012 0.00276 -0.00478 -0.00202 -0.98033 D56 -3.06606 0.00007 0.00018 -0.00222 -0.00205 -3.06811 D57 -1.07159 -0.00005 0.00453 -0.00582 -0.00130 -1.07289 D58 3.10808 0.00001 0.00625 -0.00753 -0.00128 3.10681 D59 1.02033 -0.00005 0.00366 -0.00497 -0.00131 1.01902 D60 -3.11893 -0.00005 0.00135 -0.00300 -0.00165 -3.12058 D61 1.06075 0.00000 0.00307 -0.00470 -0.00163 1.05912 D62 -1.02701 -0.00006 0.00048 -0.00214 -0.00166 -1.02867 D63 1.93015 0.00010 0.00380 -0.00731 -0.00351 1.92663 D64 -1.24408 0.00016 0.00869 -0.00968 -0.00099 -1.24507 D65 -2.17087 -0.00014 -0.00132 -0.00266 -0.00398 -2.17485 D66 0.93809 -0.00008 0.00357 -0.00503 -0.00145 0.93663 D67 -0.10674 -0.00005 0.00303 -0.00679 -0.00376 -0.11050 D68 3.00222 0.00002 0.00792 -0.00916 -0.00124 3.00098 D69 0.00045 -0.00021 0.00079 -0.00347 -0.00269 -0.00224 D70 3.13951 0.00005 0.00340 -0.00214 0.00126 3.14077 D71 -3.14102 -0.00037 -0.00460 -0.00162 -0.00622 3.13594 D72 -0.00197 -0.00010 -0.00199 -0.00028 -0.00228 -0.00424 D73 -3.14037 -0.00003 -0.00349 0.00288 -0.00062 -3.14098 D74 0.01015 -0.00011 -0.00449 0.00312 -0.00138 0.00877 D75 0.00111 0.00012 0.00175 0.00108 0.00283 0.00394 D76 -3.13156 0.00004 0.00075 0.00132 0.00207 -3.12949 D77 3.14040 0.00027 0.00334 0.00084 0.00418 -3.13861 D78 -0.00012 0.00022 0.00266 0.00057 0.00323 0.00311 D79 0.00129 0.00002 0.00078 -0.00047 0.00032 0.00160 D80 -3.13923 -0.00004 0.00010 -0.00074 -0.00064 -3.13986 D81 0.00034 -0.00005 -0.00035 -0.00109 -0.00144 -0.00110 D82 -3.13964 -0.00006 -0.00132 0.00040 -0.00093 -3.14057 D83 3.13284 0.00002 0.00063 -0.00128 -0.00066 3.13218 D84 -0.00714 0.00002 -0.00035 0.00020 -0.00015 -0.00729 D85 0.00243 -0.00003 -0.00083 0.00154 0.00071 0.00315 D86 -3.13301 -0.00001 -0.00068 0.00156 0.00088 -3.13213 D87 3.13839 -0.00001 -0.00082 0.00079 -0.00002 3.13837 D88 0.00295 0.00001 -0.00067 0.00082 0.00015 0.00310 D89 -3.03107 -0.00002 0.00441 -0.00768 -0.00327 -3.03434 D90 0.11066 -0.00002 0.00505 -0.00852 -0.00347 0.10719 D91 0.11639 -0.00004 0.00438 -0.00690 -0.00251 0.11387 D92 -3.02507 -0.00004 0.00503 -0.00774 -0.00271 -3.02778 D93 -3.14153 -0.00001 -0.00001 -0.00039 -0.00040 3.14125 D94 0.00031 0.00006 0.00077 0.00047 0.00124 0.00155 D95 -0.00102 0.00005 0.00067 -0.00012 0.00056 -0.00046 D96 3.14082 0.00011 0.00145 0.00075 0.00220 -3.14017 D97 3.14075 0.00003 -0.00019 0.00114 0.00096 -3.14148 D98 -0.00109 -0.00004 -0.00097 0.00027 -0.00070 -0.00179 D99 -0.00243 0.00003 0.00078 -0.00032 0.00045 -0.00197 D100 3.13892 -0.00004 -0.00001 -0.00119 -0.00120 3.13771 D101 -3.13634 0.00000 0.00101 -0.00123 -0.00022 -3.13656 D102 0.01290 0.00001 0.00215 -0.00243 -0.00028 0.01261 D103 0.00512 0.00000 0.00037 -0.00039 -0.00002 0.00510 D104 -3.12883 0.00001 0.00150 -0.00159 -0.00008 -3.12891 D105 3.13768 -0.00001 -0.00122 0.00136 0.00013 3.13782 D106 -0.00190 -0.00001 -0.00128 0.00144 0.00016 -0.00174 D107 -0.00378 -0.00001 -0.00059 0.00054 -0.00006 -0.00384 D108 3.13982 -0.00001 -0.00065 0.00062 -0.00003 3.13979 D109 -0.00300 0.00000 0.00014 -0.00008 0.00006 -0.00294 D110 -3.14060 0.00000 0.00037 -0.00032 0.00005 -3.14055 D111 3.13107 -0.00000 -0.00099 0.00111 0.00013 3.13120 D112 -0.00653 -0.00000 -0.00076 0.00088 0.00011 -0.00641 D113 0.00035 0.00001 0.00030 -0.00021 0.00009 0.00044 D114 -3.13966 0.00000 0.00015 -0.00022 -0.00007 -3.13973 D115 3.13991 0.00000 0.00036 -0.00029 0.00006 3.13997 D116 -0.00010 -0.00000 0.00021 -0.00030 -0.00010 -0.00019 D117 -0.00052 -0.00000 -0.00043 0.00041 -0.00003 -0.00055 D118 -3.14056 -0.00000 -0.00032 0.00045 0.00014 -3.14042 D119 3.13708 -0.00000 -0.00064 0.00063 -0.00001 3.13707 D120 -0.00295 -0.00000 -0.00053 0.00068 0.00015 -0.00280 D121 0.00184 0.00000 0.00021 -0.00026 -0.00005 0.00179 D122 -3.14131 -0.00000 0.00009 -0.00031 -0.00021 -3.14152 D123 -3.14134 0.00001 0.00037 -0.00025 0.00011 -3.14122 D124 -0.00130 0.00000 0.00025 -0.00030 -0.00005 -0.00136 Item Value Threshold Converged? Maximum Force 0.000779 0.000002 NO RMS Force 0.000208 0.000001 NO Maximum Displacement 0.158846 0.000006 NO RMS Displacement 0.022957 0.000004 NO Predicted change in Energy=-5.134663D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747281 -1.696449 2.565261 2 9 0 -3.550369 -1.129095 1.738158 3 9 0 -7.012600 -1.082789 -1.403051 4 8 0 -0.867875 0.267312 -1.274995 5 7 0 -2.122263 2.033842 0.707864 6 7 0 1.550055 -1.021310 0.229430 7 7 0 -1.832999 2.728945 -0.411992 8 7 0 -3.514899 3.722180 0.713742 9 7 0 8.656211 0.944780 -1.650236 10 6 0 -1.552317 -0.215840 -0.147262 11 6 0 -0.884730 -1.565345 0.257671 12 6 0 -1.414493 0.805638 1.004706 13 6 0 -3.031800 -0.454447 -0.473401 14 6 0 -0.800357 -2.524163 -0.931241 15 6 0 0.478013 -1.381693 0.868452 16 6 0 -3.958010 -0.894785 0.472867 17 6 0 -3.520751 -0.238778 -1.763550 18 6 0 2.649119 -0.967228 1.056613 19 6 0 -5.296412 -1.113368 0.192582 20 6 0 -4.855975 -0.443835 -2.096142 21 6 0 -3.127450 2.634041 1.361006 22 6 0 2.398641 -1.300460 2.364810 23 6 0 -5.722095 -0.878433 -1.105687 24 6 0 3.946142 -0.565764 0.494744 25 6 0 -2.696665 3.729636 -0.363641 26 6 0 5.125039 -0.613365 1.254132 27 6 0 4.016472 -0.122455 -0.833898 28 6 0 6.337118 -0.225284 0.708938 29 6 0 5.223257 0.267188 -1.391578 30 6 0 6.392405 0.218519 -0.620346 31 6 0 7.640208 0.618606 -1.188088 32 1 0 -1.528090 -2.008018 1.023997 33 1 0 -0.355654 1.040611 1.140108 34 1 0 -1.815423 0.412091 1.938470 35 1 0 -0.146259 -2.116443 -1.703663 36 1 0 -1.790900 -2.692602 -1.361200 37 1 0 -0.398495 -3.487317 -0.606419 38 1 0 -1.058715 1.222877 -1.338665 39 1 0 -2.821170 0.092670 -2.522509 40 1 0 -5.977792 -1.454407 0.962841 41 1 0 -5.222248 -0.273419 -3.102188 42 1 0 -3.530311 2.256642 2.290501 43 1 0 3.078635 -1.328997 3.204357 44 1 0 -2.728209 4.488027 -1.133893 45 1 0 5.103015 -0.963054 2.280681 46 1 0 3.106906 -0.086615 -1.422691 47 1 0 7.242335 -0.267144 1.304988 48 1 0 5.266075 0.610118 -2.419809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.413138 0.000000 3 F 8.737267 4.675081 0.000000 4 O 4.605720 4.269054 6.292601 0.000000 5 N 5.059573 3.620105 6.171284 2.936979 0.000000 6 N 2.560540 5.319981 8.717100 3.125736 4.800913 7 N 5.925031 4.738879 6.506903 2.781344 1.349415 8 N 7.138336 4.958382 6.308918 4.785177 2.188597 9 N 9.343323 12.836774 15.801385 9.555521 11.087028 10 C 3.852030 2.895005 5.669506 1.404877 2.473287 11 C 2.829421 3.080225 6.367232 2.389139 3.832533 12 C 3.656369 2.973737 6.379832 2.405332 1.448288 13 C 5.005745 2.369611 4.135920 2.417864 2.900729 14 C 3.912266 4.078539 6.394696 2.813372 5.020908 15 C 1.746636 4.128929 7.833157 3.020761 4.295708 16 C 5.211578 1.349828 3.589559 3.735563 3.464397 17 C 6.251360 3.613240 3.610447 2.744552 3.637095 18 C 2.534714 6.238939 9.970563 4.396559 5.647489 19 C 6.518881 2.331891 2.343562 4.865388 4.499518 20 C 7.395553 4.108047 2.353650 4.133395 4.634060 21 C 5.934384 3.805562 6.045596 4.201856 1.340610 22 C 1.709964 5.984377 10.139803 5.135778 5.856758 23 C 7.483170 3.587016 1.339996 4.990476 4.972837 24 C 3.974695 7.619783 11.133866 5.196225 6.605218 25 C 7.062692 5.362242 6.547297 4.020289 2.086571 26 C 4.696477 8.704192 12.433956 6.564076 7.734953 27 C 4.971856 8.055177 11.085423 4.919688 6.686607 28 C 6.070959 9.981912 13.542924 7.489364 8.755843 29 C 6.288625 9.419202 12.310108 6.092247 7.841262 30 C 6.758892 10.307151 13.490745 7.289898 8.806765 31 C 8.182882 11.698136 14.752821 8.515776 10.045067 32 H 2.765842 2.317788 6.068481 3.301269 4.097513 33 H 3.277045 3.907876 7.435820 2.587099 2.072257 34 H 3.377315 2.329252 6.356971 3.353382 2.058791 35 H 4.381611 4.940542 6.950212 2.527207 5.190849 36 H 4.780354 3.891825 5.464375 3.101693 5.170116 37 H 3.818320 4.581765 7.082568 3.842467 5.931434 38 H 5.198531 4.605101 6.385060 0.976513 2.444807 39 H 6.466854 4.491962 4.494772 2.324253 3.833005 40 H 6.917582 2.568915 2.608903 5.838106 5.205574 41 H 8.353458 5.191947 2.597597 4.753061 5.426772 42 H 5.830970 3.430554 6.076221 4.874296 2.130018 43 H 2.445133 6.792157 11.096029 6.179623 6.677612 44 H 8.000657 6.362129 7.032954 4.614670 3.127661 45 H 4.426203 8.671963 12.663820 7.057489 7.978708 46 H 4.905421 7.442919 10.168439 3.993240 6.031568 47 H 6.768820 10.835730 14.532788 8.527453 9.661614 48 H 7.112712 9.901678 12.436462 6.249276 8.148427 6 7 8 9 10 6 N 0.000000 7 N 5.091256 0.000000 8 N 6.956221 2.254458 0.000000 9 N 7.608949 10.711677 12.705836 0.000000 10 C 3.227289 2.969953 4.483420 10.383642 0.000000 11 C 2.494985 4.448437 5.923150 10.048403 1.559105 12 C 3.567539 2.425137 3.605909 10.415717 1.545782 13 C 4.669979 3.402188 4.368856 11.830147 1.533679 14 C 3.021616 5.378765 7.006533 10.098376 2.551161 15 C 1.299038 4.886477 6.482037 8.867874 2.552083 16 C 5.514893 4.293026 4.644430 12.923240 2.575439 17 C 5.504307 3.671866 4.671852 12.234870 2.547085 18 C 1.376626 5.992318 7.752627 6.860609 4.434633 19 C 6.847185 5.208081 5.179567 14.223489 3.865138 20 C 6.839516 4.694814 5.200924 13.590668 3.842430 21 C 6.043270 2.197301 1.324052 12.279082 3.588557 22 C 2.314707 6.469429 7.932395 7.766523 4.805931 23 C 7.395074 5.349716 5.417349 14.503666 4.329510 24 C 2.453395 6.713848 8.608226 5.391422 5.546861 25 C 6.399831 1.322739 1.352892 11.760039 4.113773 26 C 3.741249 7.896917 9.681813 4.830357 6.834399 27 C 2.832282 6.521104 8.596392 4.830381 5.611738 28 C 4.876429 8.759839 10.613423 3.508981 7.935764 29 C 4.216670 7.537280 9.629367 3.508733 6.905798 30 C 5.070271 8.602495 10.592928 2.590935 7.970639 31 C 6.464414 9.736401 11.733949 1.162855 9.288818 32 H 3.328650 4.959219 6.072795 10.935746 2.141107 33 H 2.951708 2.728009 4.165745 9.434453 2.160554 34 H 4.037561 3.300424 3.917253 11.082314 2.194038 35 H 2.795290 5.290680 7.161082 9.319733 2.830490 36 H 4.060210 5.504175 6.958949 11.065994 2.768558 37 H 3.252181 6.382595 7.964399 10.135124 3.499242 38 H 3.781663 1.930410 4.061001 9.723898 1.932095 39 H 5.284101 3.518623 4.912018 11.541977 2.710528 40 H 7.575879 6.047306 5.738026 15.057832 4.727706 41 H 7.584398 5.266721 5.782834 14.007276 4.712037 42 H 6.387730 3.226051 2.152721 12.874848 3.996037 43 H 3.358783 7.325915 8.671346 7.736052 5.823932 44 H 7.107389 2.101645 2.149223 11.934246 4.947982 45 H 4.102992 8.306000 9.933537 5.631798 7.123670 46 H 2.454983 5.775081 7.932186 5.648923 4.832368 47 H 5.841887 9.710111 11.488358 3.493015 8.913898 48 H 4.846527 7.675781 9.829017 3.492458 7.234442 11 12 13 14 15 11 C 0.000000 12 C 2.541706 0.000000 13 C 2.525563 2.527508 0.000000 14 C 1.529694 3.900337 3.077772 0.000000 15 C 1.504610 2.895611 3.870290 2.485631 0.000000 16 C 3.152937 3.105442 1.395415 3.820624 4.480164 17 C 3.576831 3.631855 1.396450 3.649146 4.921768 18 C 3.672076 4.433812 5.905653 4.274868 2.218308 19 C 4.435251 4.405840 2.450750 4.844361 5.820032 20 C 4.750685 4.797941 2.441519 4.704551 6.174125 21 C 4.886920 2.530658 3.593461 6.105476 5.419234 22 C 3.910335 4.563499 6.185537 4.753418 2.436082 23 C 5.072543 5.083827 2.795932 5.192530 6.526242 24 C 4.938896 5.556727 7.045663 5.328978 3.582362 25 C 5.630804 3.473629 4.198918 6.559585 6.141850 26 C 6.165754 6.696361 8.339283 6.598282 4.725878 27 C 5.224484 5.808373 7.065289 5.383262 4.123635 28 C 7.358974 7.825455 9.446008 7.675844 5.974265 29 C 6.586783 7.077558 8.337252 6.654883 5.508528 30 C 7.543858 7.995822 9.449345 7.704206 6.305334 31 C 8.918208 9.318312 10.749604 9.010333 7.715413 32 H 1.094133 2.816015 2.630005 2.149177 2.107351 33 H 2.801718 1.093017 3.464155 4.146789 2.576113 34 H 2.757087 1.089743 2.836826 4.229325 3.102007 35 H 2.166997 4.181176 3.549947 1.091199 2.746879 36 H 2.170851 4.239915 2.708755 1.092892 3.440610 37 H 2.162650 4.696535 4.018743 1.093009 2.716093 38 H 3.217568 2.406669 2.730415 3.777969 3.743886 39 H 3.772031 3.863717 2.131325 3.669283 4.955499 40 H 5.142844 5.092470 3.426598 5.615849 6.456904 41 H 5.636646 5.703503 3.426566 5.415900 7.034716 42 H 5.073370 2.869733 3.903545 6.378743 5.596996 43 H 4.944399 5.439056 7.185274 5.794668 3.496064 44 H 6.479057 4.456394 4.995645 7.275197 6.981609 45 H 6.348891 6.872721 8.603421 6.899514 4.853894 46 H 4.576398 5.208783 6.222553 4.631400 3.719898 47 H 8.296468 8.728213 10.428595 8.647528 6.869413 48 H 7.052230 7.509695 8.589327 6.988644 6.140481 16 17 18 19 20 16 C 0.000000 17 C 2.371308 0.000000 18 C 6.633262 6.822848 0.000000 19 C 1.384795 2.782865 7.993708 0.000000 20 C 2.758533 1.391219 8.157220 2.424978 0.000000 21 C 3.732458 4.262703 6.813997 4.484717 4.940951 22 C 6.644624 7.294499 1.373013 7.997963 8.559401 23 C 2.367297 2.384923 8.646424 1.386328 1.385655 24 C 7.911027 7.807772 1.469400 9.263691 9.176318 25 C 4.865800 4.288027 7.256380 5.524740 5.008197 26 C 9.120929 9.164955 2.508866 10.487303 10.529659 27 C 8.117665 7.595229 2.481396 9.421537 8.967544 28 C 10.319575 10.163216 3.777922 11.678798 11.541298 29 C 9.440445 8.766529 3.760798 10.727485 10.128814 30 C 10.467362 9.989329 4.269704 11.792507 11.364099 31 C 11.813881 11.208624 5.697764 13.124866 12.574098 32 H 2.729019 3.856336 4.305042 3.961300 4.822526 33 H 4.143421 4.481730 3.614838 5.472524 5.738448 34 H 2.906303 4.127558 4.755242 4.182396 5.124028 35 H 4.556224 3.862176 4.093159 5.579066 5.013291 36 H 3.360403 3.029111 5.341957 4.146906 3.871921 37 H 4.533898 4.651928 4.290044 5.501239 5.599213 38 H 4.021449 2.894578 4.927672 5.075513 4.215552 39 H 3.352573 1.084107 6.622504 3.866920 2.147104 40 H 2.152387 3.866266 8.641165 1.083459 3.411321 41 H 3.842579 2.165235 8.929469 3.400960 1.084124 42 H 3.663088 4.760519 7.078218 4.344806 5.319078 43 H 7.560685 8.331901 2.219948 8.902735 9.583154 44 H 5.750544 4.833971 7.967043 6.303240 5.456791 45 H 9.239860 9.552471 2.742255 10.608054 10.890714 46 H 7.359302 6.638161 2.670579 8.618531 7.999289 47 H 11.248737 11.191995 4.652895 12.616406 12.568532 48 H 9.783458 8.852096 4.628389 11.016402 10.181919 21 22 23 24 25 21 C 0.000000 22 C 6.857522 0.000000 23 C 5.015400 8.841312 0.000000 24 C 7.811842 2.536077 9.804792 0.000000 25 C 2.088136 7.662144 5.562208 7.957020 0.000000 26 C 8.869083 3.023070 11.104023 1.403116 9.091638 27 C 7.965645 3.773170 9.771645 1.402412 7.754092 28 C 9.908531 4.405624 12.212456 2.424577 9.919730 29 C 9.105659 4.954435 11.008856 2.425499 8.704617 30 C 10.019389 5.212352 12.173741 2.800488 9.747052 31 C 11.247325 6.616640 13.446154 4.228567 10.826318 32 H 4.921407 4.209232 4.837478 5.685721 6.017622 33 H 3.204789 3.816628 6.125766 4.637066 3.869424 34 H 2.644229 4.568690 5.118050 6.019649 4.133087 35 H 6.391150 4.867732 5.742838 4.897483 6.517428 36 H 6.129429 5.776977 4.337140 6.393874 6.562062 37 H 6.984912 4.629742 5.949476 5.350131 7.577924 38 H 3.682292 5.660059 5.120244 5.622208 3.149189 39 H 4.651244 7.285130 3.371319 7.438674 4.231280 40 H 4.999840 8.494341 2.162391 9.974631 6.276914 41 H 5.723776 9.435084 2.145205 9.853058 5.468332 42 H 1.081058 6.914547 5.115340 8.190730 3.147879 43 H 7.590725 1.080762 9.809808 2.945691 8.466077 44 H 3.133876 8.487172 6.145164 8.528788 1.081407 45 H 9.029144 2.726639 11.342735 2.164663 9.478859 46 H 7.349703 4.039829 8.870103 2.147197 7.026151 47 H 10.768122 5.064814 13.200813 3.407427 10.841692 48 H 9.425608 5.896191 11.166135 3.408745 8.795706 26 27 28 29 30 26 C 0.000000 27 C 2.414495 0.000000 28 C 1.384550 2.788605 0.000000 29 C 2.790126 1.385337 2.428041 0.000000 30 C 2.410792 2.409757 1.402503 1.401455 0.000000 31 C 3.715948 3.715654 2.451306 2.450827 1.428080 32 H 6.801628 6.144045 8.070868 7.522783 8.390208 33 H 5.725961 4.936082 6.825071 6.175100 7.022203 34 H 7.049105 6.479410 8.269336 7.788018 8.599619 35 H 6.228513 4.696893 7.171562 5.883094 7.027073 36 H 7.680716 6.372540 8.742872 7.613126 8.717223 37 H 6.498513 5.555715 7.598651 6.805650 7.736261 38 H 6.952208 5.274678 7.809494 6.354472 7.552742 39 H 8.826310 7.046349 9.716871 8.125409 9.408721 40 H 11.138449 10.241468 12.378700 11.574570 12.582803 41 H 11.232071 9.514298 12.171521 10.598444 11.887039 42 H 9.177477 8.507403 10.296963 9.702607 10.539795 43 H 2.916038 4.317730 4.250060 5.316938 5.291903 44 H 9.664386 8.175405 10.382268 9.005981 10.083552 45 H 1.084698 3.404084 2.130186 3.874718 3.387418 46 H 3.393480 1.084099 3.872640 2.145946 3.395787 47 H 2.146019 3.873237 1.084641 3.410814 2.159898 48 H 3.874874 2.147855 3.410878 1.084755 2.158712 31 32 33 34 35 31 C 0.000000 32 H 9.790310 0.000000 33 H 8.338609 3.268368 0.000000 34 H 9.961274 2.603027 1.778580 0.000000 35 H 8.268940 3.059631 4.254159 4.737586 0.000000 36 H 9.996993 2.495374 4.717346 4.530733 1.775974 37 H 9.045313 2.474383 4.853280 4.867189 1.773940 38 H 8.721186 4.030034 2.582989 3.459711 3.480927 39 H 10.559248 4.320029 4.515764 4.584091 3.564525 40 H 13.941800 4.484425 6.153452 4.664867 6.446341 41 H 13.034656 5.803537 6.588436 6.122468 5.578375 42 H 11.813731 4.878549 3.588953 2.543056 6.821218 43 H 6.625307 5.141688 4.655160 5.346556 5.925257 44 H 11.067042 6.949487 4.762853 5.185157 7.114079 45 H 4.579450 6.829550 5.925592 7.062075 6.690304 46 H 4.593822 5.582228 4.452853 5.981257 3.844767 47 H 2.675497 8.945946 7.711475 9.105253 8.189213 48 H 2.674643 8.054509 6.667995 8.317537 6.102488 36 37 38 39 40 36 H 0.000000 37 H 1.772022 0.000000 38 H 3.983412 4.812276 0.000000 39 H 3.188704 4.728326 2.405224 0.000000 40 H 4.946145 6.141975 6.054923 4.950290 0.000000 41 H 4.545066 6.310831 4.762764 2.497043 4.300005 42 H 6.391829 7.154962 4.510909 5.324539 4.639475 43 H 6.812937 5.592029 6.653479 8.344210 9.330540 44 H 7.245111 8.325377 3.672921 4.610429 7.090036 45 H 7.986282 6.706255 7.472943 9.326194 11.169709 46 H 5.548284 4.951657 4.367405 6.031902 9.491752 47 H 9.725777 8.509128 8.838354 10.772805 13.277741 48 H 7.863174 7.222514 6.445720 8.104433 11.921792 41 42 43 44 45 41 H 0.000000 42 H 6.192330 0.000000 43 H 10.478140 7.574306 0.000000 44 H 5.724140 4.165203 9.293956 0.000000 45 H 11.664558 9.214166 2.255040 10.134183 0.000000 46 H 8.498848 7.958096 4.791021 7.420197 4.297389 47 H 13.220781 11.108134 4.698035 11.312451 2.452134 48 H 10.547568 10.113084 6.338478 8.977768 4.959442 46 47 48 46 H 0.000000 47 H 4.957277 0.000000 48 H 2.478243 4.306890 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2774905 0.0624776 0.0595470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.4569558128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-10416.chk" B after Tr= -0.001331 -0.002372 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= 41828268. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1454 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1454 729. Error on total polarization charges = 0.01044 SCF Done: E(RPBE1PBE) = -1793.75082086 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 -0.000247465 -0.000054841 0.000041952 2 9 0.000274732 0.000188709 0.000338618 3 9 0.000484204 0.000094564 0.000154336 4 8 -0.000131119 0.000586986 0.000179972 5 7 -0.000004332 -0.000641657 0.000080202 6 7 -0.000281712 -0.000271182 0.000522831 7 7 -0.000112358 0.000222779 0.000474984 8 7 0.000714918 -0.000848207 -0.000253544 9 7 -0.000399169 -0.000130012 0.000176544 10 6 0.000291679 0.000035332 -0.000169244 11 6 0.000168019 -0.000254399 -0.000136413 12 6 -0.000498090 0.000381696 -0.000100870 13 6 0.000052772 -0.000184869 -0.000107765 14 6 -0.000043681 0.000005791 -0.000138152 15 6 0.000391277 -0.000060134 -0.000307425 16 6 -0.000092160 0.000033166 -0.000323888 17 6 -0.000057369 0.000003950 -0.000017677 18 6 -0.000064392 0.000244079 -0.000001662 19 6 0.000228425 0.000060987 0.000017468 20 6 0.000147535 -0.000061577 0.000187696 21 6 -0.000003725 0.000498157 0.000295337 22 6 0.000231000 -0.000024234 -0.000030205 23 6 -0.000716665 -0.000089154 -0.000336266 24 6 0.000276588 -0.000024805 0.000010465 25 6 -0.000249261 0.000638037 -0.000585232 26 6 -0.000057149 0.000147515 -0.000333159 27 6 -0.000057585 0.000007258 -0.000103369 28 6 -0.000413486 -0.000047437 -0.000099538 29 6 0.000027740 -0.000164663 0.000544713 30 6 0.000029387 0.000031431 -0.000119438 31 6 0.000631977 0.000208344 -0.000235290 32 1 0.000089913 -0.000089666 0.000091846 33 1 0.000020658 -0.000124694 -0.000068074 34 1 -0.000273398 -0.000167083 0.000159331 35 1 -0.000061086 0.000107136 0.000215671 36 1 -0.000163059 0.000060264 -0.000038630 37 1 -0.000026303 -0.000033670 0.000027236 38 1 -0.000150741 -0.000195491 -0.000158161 39 1 0.000146614 -0.000020182 0.000097788 40 1 -0.000011182 0.000000520 -0.000047052 41 1 -0.000062572 -0.000009987 0.000047973 42 1 -0.000078337 -0.000075395 0.000074319 43 1 0.000059102 -0.000010461 -0.000093877 44 1 -0.000012896 0.000083064 -0.000033289 45 1 -0.000055401 -0.000060598 0.000116968 46 1 -0.000135497 -0.000064149 0.000101271 47 1 0.000102259 0.000042598 -0.000090860 48 1 0.000091390 0.000026185 -0.000028442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848207 RMS 0.000242104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000734690 RMS 0.000169662 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= -1.18D-05 DEPred=-5.13D-05 R= 2.30D-01 Trust test= 2.30D-01 RLast= 9.98D-02 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 0.04783 Eigenvalues --- 0.04842 0.05098 0.05512 0.05613 0.05685 Eigenvalues --- 0.05848 0.06690 0.07393 0.09332 0.12795 Eigenvalues --- 0.14519 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 --- 0.17270 0.18780 0.19005 0.21972 0.22319 Eigenvalues --- 0.22569 0.22994 0.23242 0.23613 0.23950 Eigenvalues --- 0.24060 0.24279 0.24810 0.24884 0.24995 Eigenvalues --- 0.25000 0.25000 0.25000 0.25152 0.25298 Eigenvalues --- 0.26302 0.27217 0.27793 0.29285 0.29560 Eigenvalues --- 0.29800 0.31448 0.32364 0.33459 0.34358 Eigenvalues --- 0.34436 0.34452 0.34541 0.34804 0.35020 Eigenvalues --- 0.35352 0.35387 0.35408 0.35451 0.35483 Eigenvalues --- 0.35513 0.35604 0.35795 0.35835 0.35920 Eigenvalues --- 0.35952 0.39801 0.41138 0.41678 0.42394 Eigenvalues --- 0.42943 0.43056 0.44568 0.45564 0.45734 Eigenvalues --- 0.46503 0.46727 0.47287 0.47607 0.47637 Eigenvalues --- 0.48086 0.48135 0.48302 0.49132 0.52171 Eigenvalues --- 0.52953 0.53346 0.55303 0.56998 0.59177 Eigenvalues --- 0.61443 0.64847 1.26672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.71814056D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40181 0.42562 0.17052 0.05725 -0.05520 Iteration 1 RMS(Cart)= 0.02014186 RMS(Int)= 0.00008096 Iteration 2 RMS(Cart)= 0.00015639 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 3.30066 0.00007 0.00065 -0.00009 0.00055 3.30122 R2 3.23136 0.00036 0.00008 0.00086 0.00093 3.23230 R3 2.55080 0.00037 0.00014 0.00061 0.00075 2.55156 R4 2.53223 -0.00051 -0.00027 -0.00066 -0.00093 2.53130 R5 2.65483 -0.00002 0.00031 -0.00095 -0.00064 2.65419 R6 1.84534 -0.00015 -0.00006 -0.00002 -0.00008 1.84526 R7 2.55002 0.00029 0.00081 -0.00069 0.00012 2.55014 R8 2.73687 -0.00023 -0.00032 -0.00005 -0.00037 2.73650 R9 2.53339 -0.00006 -0.00024 0.00061 0.00036 2.53375 R10 2.45483 -0.00052 -0.00006 -0.00079 -0.00084 2.45398 R11 2.60145 -0.00018 0.00063 -0.00105 -0.00042 2.60103 R12 2.49961 -0.00002 -0.00027 0.00039 0.00012 2.49974 R13 2.50210 -0.00015 0.00059 -0.00130 -0.00071 2.50139 R14 2.55660 -0.00022 0.00048 -0.00097 -0.00049 2.55611 R15 2.19748 -0.00046 0.00011 -0.00040 -0.00029 2.19719 R16 2.94628 0.00043 0.00195 -0.00116 0.00079 2.94707 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 2.84330 0.00013 0.00044 -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 2.05932 0.00030 -0.00006 0.00040 0.00033 2.05965 R24 2.63695 -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 -0.00005 0.00029 0.00024 2.06550 R28 2.06549 0.00003 -0.00010 0.00017 0.00006 2.06555 R29 2.61688 -0.00009 -0.00020 0.00006 -0.00015 2.61674 R30 2.62902 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 2.61994 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 0.00011 0.00008 0.00010 0.00018 2.04309 R39 2.04234 -0.00003 0.00021 -0.00031 -0.00010 2.04224 R40 2.65150 -0.00027 0.00019 -0.00072 -0.00053 2.65098 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 -0.00003 0.00032 0.00028 2.05006 R45 2.61791 0.00004 -0.00042 0.00050 0.00008 2.61799 R46 2.04865 0.00006 -0.00023 0.00039 0.00016 2.04881 R47 2.65035 -0.00016 0.00058 -0.00094 -0.00036 2.64999 R48 2.04967 0.00003 0.00007 0.00001 0.00007 2.04975 R49 2.64837 -0.00019 0.00029 -0.00062 -0.00033 2.64803 R50 2.04989 0.00004 0.00016 -0.00009 0.00007 2.04996 R51 2.69868 0.00025 -0.00043 0.00094 0.00051 2.69919 A1 1.56406 -0.00005 0.00040 -0.00072 -0.00032 1.56375 A2 1.86885 0.00006 0.00105 -0.00026 0.00079 1.86964 A3 2.09691 -0.00019 -0.00006 0.00011 0.00005 2.09696 A4 1.91179 -0.00020 -0.00001 -0.00067 -0.00068 1.91111 A5 2.27344 0.00040 0.00011 0.00062 0.00072 2.27417 A6 1.95431 0.00036 0.00044 0.00034 0.00078 1.95509 A7 1.79199 0.00045 0.00177 -0.00091 0.00086 1.79285 A8 1.78938 0.00073 0.00260 -0.00157 0.00104 1.79042 A9 1.87293 0.00006 0.00144 -0.00080 0.00064 1.87357 A10 1.90447 -0.00006 0.00094 -0.00049 0.00045 1.90492 A11 1.93134 0.00006 -0.00051 0.00024 -0.00028 1.93106 A12 1.91798 0.00037 -0.00011 0.00153 0.00142 1.91939 A13 1.91094 -0.00023 -0.00065 -0.00118 -0.00184 1.90910 A14 1.92548 -0.00018 -0.00104 0.00069 -0.00035 1.92513 A15 1.94367 -0.00049 0.00014 -0.00202 -0.00188 1.94179 A16 1.96882 0.00029 0.00115 -0.00047 0.00067 1.96949 A17 1.85493 0.00014 -0.00049 0.00103 0.00055 1.85548 A18 1.91990 0.00013 0.00020 -0.00016 0.00004 1.91994 A19 1.89990 0.00005 -0.00071 0.00101 0.00031 1.90021 A20 1.87301 -0.00012 -0.00041 0.00083 0.00043 1.87343 A21 1.94344 0.00006 0.00030 0.00032 0.00063 1.94407 A22 1.89283 -0.00008 -0.00070 0.00068 -0.00002 1.89281 A23 1.87768 0.00014 0.00025 0.00013 0.00038 1.87805 A24 1.89732 -0.00009 0.00021 -0.00135 -0.00114 1.89618 A25 1.94670 -0.00010 -0.00016 -0.00028 -0.00045 1.94626 A26 1.90487 0.00009 0.00009 0.00055 0.00064 1.90551 A27 2.14741 -0.00043 -0.00026 0.00007 -0.00019 2.14722 A28 2.10622 0.00024 0.00035 -0.00042 -0.00007 2.10615 A29 2.02956 0.00018 -0.00009 0.00034 0.00025 2.02981 A30 1.92733 -0.00028 0.00011 -0.00182 -0.00171 1.92562 A31 1.93091 -0.00007 0.00005 -0.00024 -0.00019 1.93072 A32 1.91946 0.00005 -0.00012 0.00057 0.00045 1.91991 A33 1.89906 0.00013 0.00002 0.00039 0.00041 1.89947 A34 1.89571 0.00012 0.00013 0.00045 0.00058 1.89629 A35 1.89056 0.00004 -0.00019 0.00070 0.00051 1.89107 A36 1.98303 -0.00010 -0.00069 0.00050 -0.00019 1.98284 A37 2.10830 0.00030 0.00047 0.00029 0.00076 2.10905 A38 2.19151 -0.00020 0.00015 -0.00068 -0.00053 2.19098 A39 2.08287 -0.00027 -0.00024 -0.00013 -0.00037 2.08250 A40 2.04227 0.00030 0.00003 0.00041 0.00044 2.04271 A41 2.15804 -0.00003 0.00022 -0.00029 -0.00007 2.15797 A42 2.13430 -0.00011 -0.00001 -0.00026 -0.00026 2.13403 A43 2.05789 -0.00012 -0.00015 -0.00093 -0.00109 2.05680 A44 2.09097 0.00023 0.00016 0.00119 0.00135 2.09232 A45 2.00130 -0.00010 -0.00002 -0.00029 -0.00031 2.00099 A46 2.07795 -0.00015 0.00071 -0.00141 -0.00070 2.07724 A47 2.20392 0.00025 -0.00068 0.00170 0.00101 2.20494 A48 2.04830 0.00003 -0.00007 0.00029 0.00022 2.04853 A49 2.11019 0.00003 0.00006 0.00012 0.00018 2.11037 A50 2.12469 -0.00005 0.00001 -0.00042 -0.00040 2.12429 A51 2.06605 0.00006 -0.00003 0.00042 0.00039 2.06643 A52 2.12108 0.00004 0.00014 0.00018 0.00031 2.12140 A53 2.09605 -0.00011 -0.00010 -0.00059 -0.00070 2.09536 A54 1.92749 -0.00028 -0.00160 0.00148 -0.00012 1.92737 A55 2.14363 0.00014 0.00014 0.00001 0.00015 2.14378 A56 2.21201 0.00014 0.00146 -0.00146 -0.00000 2.21201 A57 1.92205 -0.00010 -0.00014 0.00017 0.00003 1.92208 A58 2.10649 0.00015 0.00034 0.00015 0.00048 2.10698 A59 2.25463 -0.00005 -0.00020 -0.00032 -0.00052 2.25411 A60 2.06882 0.00002 0.00011 0.00002 0.00013 2.06895 A61 2.08425 0.00011 -0.00009 0.00049 0.00040 2.08464 A62 2.13012 -0.00014 -0.00001 -0.00052 -0.00053 2.12959 A63 2.12400 0.00018 -0.00097 0.00171 0.00074 2.12474 A64 2.08621 -0.00017 0.00057 -0.00131 -0.00073 2.08548 A65 2.07297 -0.00001 0.00040 -0.00040 -0.00001 2.07296 A66 2.00406 -0.00070 -0.00276 0.00168 -0.00108 2.00298 A67 2.12183 0.00038 0.00115 -0.00043 0.00072 2.12255 A68 2.15729 0.00032 0.00161 -0.00125 0.00035 2.15764 A69 2.10937 0.00002 -0.00025 0.00030 0.00005 2.10942 A70 2.10143 -0.00007 0.00012 -0.00048 -0.00036 2.10107 A71 2.07236 0.00004 0.00013 0.00018 0.00031 2.07267 A72 2.11061 -0.00010 -0.00005 -0.00038 -0.00043 2.11018 A73 2.07479 -0.00013 0.00027 -0.00115 -0.00087 2.07391 A74 2.09779 0.00023 -0.00022 0.00153 0.00131 2.09909 A75 2.09026 0.00014 -0.00029 0.00076 0.00047 2.09073 A76 2.09833 0.00007 -0.00026 0.00085 0.00059 2.09893 A77 2.09458 -0.00021 0.00055 -0.00161 -0.00106 2.09352 A78 2.08911 0.00021 -0.00052 0.00137 0.00085 2.08996 A79 2.10004 -0.00001 0.00003 0.00011 0.00014 2.10019 A80 2.09403 -0.00020 0.00049 -0.00149 -0.00100 2.09303 A81 2.09403 -0.00026 0.00073 -0.00165 -0.00093 2.09310 A82 2.09428 0.00007 -0.00037 0.00061 0.00025 2.09452 A83 2.09488 0.00018 -0.00036 0.00104 0.00068 2.09556 A84 3.14157 0.00001 0.00030 -0.00080 -0.00050 3.14107 A85 3.14114 0.00001 0.00019 -0.00011 0.00008 3.14122 D1 0.00667 0.00001 0.00009 -0.00025 -0.00017 0.00650 D2 3.12153 0.00002 -0.00234 0.00369 0.00135 3.12288 D3 -0.00526 0.00003 0.00051 0.00021 0.00072 -0.00454 D4 3.13064 0.00002 0.00050 -0.00000 0.00050 3.13114 D5 -2.80114 -0.00036 -0.00057 -0.00171 -0.00228 -2.80342 D6 -0.72371 0.00008 0.00064 -0.00062 0.00002 -0.72369 D7 1.39805 -0.00015 -0.00036 0.00007 -0.00029 1.39776 D8 3.10048 -0.00003 -0.00043 -0.00057 -0.00100 3.09948 D9 0.00316 -0.00013 -0.00117 -0.00181 -0.00298 0.00018 D10 -0.99022 -0.00001 -0.00493 0.00284 -0.00209 -0.99230 D11 1.09666 -0.00015 -0.00494 0.00181 -0.00312 1.09354 D12 -3.12832 -0.00001 -0.00508 0.00290 -0.00218 -3.13049 D13 2.09669 0.00008 -0.00401 0.00433 0.00032 2.09700 D14 -2.09962 -0.00005 -0.00402 0.00330 -0.00072 -2.10034 D15 -0.04141 0.00008 -0.00416 0.00439 0.00023 -0.04119 D16 -0.00867 0.00014 0.00122 0.00187 0.00309 -0.00559 D17 -3.13926 0.00002 0.00093 -0.00051 0.00042 -3.13884 D18 -3.10009 0.00006 0.00038 0.00049 0.00087 -3.09922 D19 0.05252 -0.00007 0.00009 -0.00189 -0.00180 0.05072 D20 -0.00605 -0.00004 -0.00066 0.00022 -0.00044 -0.00649 D21 -3.11941 -0.00006 0.00189 -0.00397 -0.00207 -3.12148 D22 0.00189 0.00006 0.00109 -0.00005 0.00104 0.00292 D23 -3.13384 0.00001 0.00013 0.00000 0.00013 -3.13370 D24 0.00333 0.00007 0.00079 0.00121 0.00200 0.00533 D25 3.14090 0.00003 0.00058 -0.00012 0.00045 3.14135 D26 0.00990 -0.00009 -0.00066 -0.00105 -0.00171 0.00819 D27 3.13994 0.00005 -0.00036 0.00146 0.00109 3.14104 D28 -0.00831 0.00001 -0.00011 -0.00013 -0.00024 -0.00856 D29 3.13739 0.00005 0.00011 0.00123 0.00134 3.13873 D30 -0.91296 -0.00007 -0.01311 -0.00084 -0.01395 -0.92691 D31 1.25575 -0.00006 -0.01187 -0.00298 -0.01485 1.24090 D32 -2.97961 0.00005 -0.01204 -0.00158 -0.01362 -2.99323 D33 -2.98167 -0.00023 -0.01502 -0.00063 -0.01565 -2.99732 D34 -0.81297 -0.00022 -0.01378 -0.00277 -0.01655 -0.82952 D35 1.23486 -0.00012 -0.01395 -0.00137 -0.01532 1.21954 D36 1.18406 -0.00009 -0.01325 -0.00169 -0.01494 1.16912 D37 -2.93042 -0.00008 -0.01201 -0.00383 -0.01584 -2.94626 D38 -0.88258 0.00003 -0.01218 -0.00243 -0.01462 -0.89720 D39 1.17739 -0.00035 -0.01195 0.00015 -0.01180 1.16559 D40 -0.90682 -0.00022 -0.01140 -0.00003 -0.01143 -0.91825 D41 -3.00796 -0.00021 -0.01154 0.00034 -0.01120 -3.01916 D42 -3.05663 -0.00010 -0.00972 -0.00022 -0.00994 -3.06657 D43 1.14235 0.00003 -0.00917 -0.00040 -0.00957 1.13278 D44 -0.95879 0.00004 -0.00931 -0.00003 -0.00933 -0.96813 D45 -0.94792 -0.00027 -0.01127 -0.00026 -0.01153 -0.95945 D46 -3.03213 -0.00014 -0.01072 -0.00044 -0.01116 -3.04329 D47 1.14992 -0.00013 -0.01086 -0.00007 -0.01092 1.13899 D48 -3.10594 0.00023 0.01209 -0.00125 0.01085 -3.09510 D49 0.03921 0.00020 0.00971 0.00196 0.01167 0.05088 D50 1.11631 0.00027 0.01103 0.00032 0.01135 1.12766 D51 -2.02173 0.00023 0.00865 0.00352 0.01218 -2.00955 D52 -0.99660 0.00008 0.01225 -0.00126 0.01100 -0.98561 D53 2.14855 0.00004 0.00987 0.00195 0.01182 2.16037 D54 1.12316 0.00006 0.00280 -0.00088 0.00193 1.12509 D55 -0.98033 0.00012 0.00268 -0.00002 0.00266 -0.97766 D56 -3.06811 0.00007 0.00296 -0.00111 0.00186 -3.06625 D57 -1.07289 -0.00005 0.00107 0.00133 0.00240 -1.07049 D58 3.10681 0.00000 0.00095 0.00219 0.00314 3.10994 D59 1.01902 -0.00004 0.00123 0.00110 0.00233 1.02135 D60 -3.12058 -0.00002 0.00186 -0.00018 0.00169 -3.11889 D61 1.05912 0.00004 0.00174 0.00068 0.00242 1.06154 D62 -1.02867 -0.00001 0.00202 -0.00040 0.00161 -1.02705 D63 1.92663 0.00020 0.00304 -0.00133 0.00171 1.92834 D64 -1.24507 0.00022 0.00029 0.00313 0.00343 -1.24164 D65 -2.17485 -0.00013 0.00422 -0.00446 -0.00024 -2.17509 D66 0.93663 -0.00011 0.00147 0.00001 0.00148 0.93811 D67 -0.11050 -0.00006 0.00324 -0.00285 0.00039 -0.11011 D68 3.00098 -0.00004 0.00050 0.00162 0.00211 3.00310 D69 -0.00224 0.00011 0.00114 -0.00001 0.00113 -0.00110 D70 3.14077 -0.00001 -0.00092 0.00143 0.00051 3.14127 D71 3.13594 0.00015 0.00343 -0.00308 0.00034 3.13628 D72 -0.00424 0.00002 0.00136 -0.00165 -0.00029 -0.00453 D73 -3.14098 -0.00001 0.00049 -0.00127 -0.00077 3.14143 D74 0.00877 0.00003 0.00051 -0.00112 -0.00061 0.00817 D75 0.00394 -0.00004 -0.00173 0.00173 -0.00000 0.00394 D76 -3.12949 -0.00001 -0.00171 0.00188 0.00017 -3.12932 D77 -3.13861 -0.00011 -0.00215 0.00182 -0.00033 -3.13894 D78 0.00311 -0.00009 -0.00163 0.00136 -0.00027 0.00284 D79 0.00160 0.00001 -0.00013 0.00042 0.00029 0.00189 D80 -3.13986 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 -3.14079 D83 3.13218 -0.00001 0.00086 -0.00077 0.00009 3.13227 D84 -0.00729 -0.00003 0.00046 -0.00086 -0.00040 -0.00769 D85 0.00315 -0.00005 -0.00100 -0.00014 -0.00114 0.00201 D86 -3.13213 -0.00004 -0.00100 0.00010 -0.00090 -3.13303 D87 3.13837 -0.00000 0.00005 -0.00021 -0.00017 3.13821 D88 0.00310 0.00000 0.00005 0.00002 0.00007 0.00317 D89 -3.03434 -0.00001 0.00247 -0.00240 0.00007 -3.03427 D90 0.10719 -0.00000 0.00259 -0.00231 0.00029 0.10748 D91 0.11387 -0.00006 0.00139 -0.00233 -0.00094 0.11293 D92 -3.02778 -0.00005 0.00151 -0.00223 -0.00073 -3.02851 D93 3.14125 0.00002 0.00037 -0.00016 0.00021 3.14147 D94 0.00155 -0.00002 -0.00082 0.00082 0.00000 0.00155 D95 -0.00046 -0.00001 -0.00015 0.00030 0.00016 -0.00031 D96 -3.14017 -0.00004 -0.00134 0.00129 -0.00005 -3.14022 D97 -3.14148 -0.00003 -0.00074 0.00026 -0.00048 3.14123 D98 -0.00179 0.00000 0.00046 -0.00073 -0.00027 -0.00206 D99 -0.00197 -0.00001 -0.00035 0.00035 -0.00000 -0.00197 D100 3.13771 0.00002 0.00085 -0.00064 0.00021 3.13792 D101 -3.13656 0.00000 0.00010 0.00017 0.00027 -3.13628 D102 0.01261 0.00001 0.00003 0.00051 0.00054 0.01316 D103 0.00510 -0.00000 -0.00002 0.00008 0.00006 0.00516 D104 -3.12891 0.00000 -0.00008 0.00041 0.00033 -3.12859 D105 3.13782 -0.00001 -0.00001 -0.00036 -0.00037 3.13745 D106 -0.00174 -0.00001 -0.00002 -0.00037 -0.00039 -0.00213 D107 -0.00384 -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 -0.00284 D110 -3.14055 0.00000 -0.00009 0.00018 0.00008 -3.14047 D111 3.13120 0.00000 -0.00000 -0.00017 -0.00017 3.13103 D112 -0.00641 -0.00000 -0.00003 -0.00015 -0.00018 -0.00659 D113 0.00044 0.00000 -0.00011 0.00021 0.00010 0.00054 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 -0.00071 D118 -3.14042 -0.00001 -0.00012 -0.00006 -0.00019 -3.14061 D119 3.13707 -0.00000 0.00009 -0.00023 -0.00014 3.13693 D120 -0.00280 -0.00000 -0.00010 -0.00007 -0.00017 -0.00297 D121 0.00179 0.00000 0.00002 0.00004 0.00006 0.00185 D122 -3.14152 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 0.000735 0.000002 NO RMS Force 0.000170 0.000001 NO Maximum Displacement 0.079198 0.000006 NO RMS Displacement 0.020175 0.000004 NO Predicted change in Energy=-2.860038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754961 -1.698595 2.576064 2 9 0 -3.570461 -1.116220 1.737389 3 9 0 -6.995620 -1.096982 -1.444961 4 8 0 -0.859330 0.277610 -1.248989 5 7 0 -2.127319 2.036457 0.723440 6 7 0 1.548265 -1.022622 0.237502 7 7 0 -1.813290 2.736033 -0.386995 8 7 0 -3.511499 3.731382 0.710137 9 7 0 8.642473 0.947297 -1.679803 10 6 0 -1.552776 -0.212980 -0.130427 11 6 0 -0.886346 -1.563620 0.274230 12 6 0 -1.430949 0.803758 1.027580 13 6 0 -3.027653 -0.455581 -0.472452 14 6 0 -0.808076 -2.521699 -0.915453 15 6 0 0.478929 -1.382863 0.880222 16 6 0 -3.964011 -0.891478 0.465491 17 6 0 -3.501297 -0.249287 -1.769642 18 6 0 2.650830 -0.968513 1.059643 19 6 0 -5.298550 -1.114220 0.170816 20 6 0 -4.832041 -0.459187 -2.116650 21 6 0 -3.140918 2.639871 1.360823 22 6 0 2.406067 -1.303060 2.368531 23 6 0 -5.709476 -0.888707 -1.133952 24 6 0 3.944862 -0.566709 0.491097 25 6 0 -2.673808 3.740068 -0.351850 26 6 0 5.127973 -0.613681 1.243423 27 6 0 4.007163 -0.123293 -0.837694 28 6 0 6.336613 -0.224791 0.691276 29 6 0 5.210730 0.267175 -1.401819 30 6 0 6.384539 0.219391 -0.637967 31 6 0 7.629128 0.620547 -1.212641 32 1 0 -1.528401 -2.005081 1.042628 33 1 0 -0.373359 1.032849 1.181605 34 1 0 -1.849985 0.408033 1.952639 35 1 0 -0.153871 -2.114355 -1.687791 36 1 0 -1.800242 -2.685418 -1.343809 37 1 0 -0.409075 -3.486774 -0.592698 38 1 0 -1.052965 1.232668 -1.311147 39 1 0 -2.792281 0.078426 -2.521497 40 1 0 -5.988605 -1.451262 0.935039 41 1 0 -5.187037 -0.296015 -3.127896 42 1 0 -3.563466 2.260631 2.280891 43 1 0 3.090146 -1.332502 3.204653 44 1 0 -2.687449 4.502072 -1.119098 45 1 0 5.111819 -0.963873 2.270067 46 1 0 3.093622 -0.088408 -1.420512 47 1 0 7.245678 -0.266048 1.281552 48 1 0 5.247951 0.610369 -2.430218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444301 0.000000 3 F 8.752262 4.675408 0.000000 4 O 4.598081 4.267487 6.291420 0.000000 5 N 5.068567 3.612495 6.182294 2.931179 0.000000 6 N 2.560301 5.334770 8.708283 3.113964 4.806664 7 N 5.919592 4.737142 6.532062 2.774332 1.349477 8 N 7.153252 4.955599 6.332191 4.775009 2.188356 9 N 9.344838 12.848777 15.772894 9.535111 11.088294 10 C 3.854581 2.894068 5.668687 1.404537 2.473692 11 C 2.830291 3.089575 6.363693 2.389781 3.834365 12 C 3.665758 2.961022 6.379015 2.405482 1.448094 13 C 5.014649 2.369489 4.135448 2.417065 2.907063 14 C 3.912963 4.079670 6.371490 2.819575 5.020274 15 C 1.746929 4.147697 7.833077 3.013577 4.302192 16 C 5.232079 1.350227 3.589250 3.734334 3.465946 17 C 6.253111 3.613257 3.610304 2.743846 3.650740 18 C 2.535127 6.259841 9.967123 4.382217 5.654518 19 C 6.540009 2.332477 2.343305 4.864125 4.504317 20 C 7.400831 4.108149 2.353512 4.132571 4.648642 21 C 5.956255 3.799280 6.057658 4.194883 1.340802 22 C 1.710458 6.012664 10.147754 5.123259 5.866028 23 C 7.497272 3.587721 1.339504 4.989734 4.983808 24 C 3.975389 7.637753 11.123113 5.178902 6.610736 25 C 7.064574 5.362130 6.577994 4.010711 2.087388 26 C 4.698532 8.726929 12.427490 6.546321 7.741632 27 C 4.971130 8.064573 11.062463 4.900270 6.688313 28 C 6.072838 10.001955 13.530434 7.469848 8.760845 29 C 6.288218 9.427498 12.282417 6.071993 7.841814 30 C 6.760238 10.321250 13.468955 7.269827 8.809477 31 C 8.184551 11.711099 14.727088 8.495460 10.046963 32 H 2.767508 2.332976 6.074803 3.303005 4.098123 33 H 3.267784 3.892153 7.435683 2.591205 2.072081 34 H 3.407680 2.308618 6.347150 3.353927 2.059031 35 H 4.379417 4.939759 6.921239 2.532137 5.190161 36 H 4.782080 3.884564 5.433719 3.110280 5.164939 37 H 3.820160 4.587286 7.058330 3.847601 5.932171 38 H 5.193391 4.598764 6.384381 0.976470 2.437182 39 H 6.459556 4.491197 4.495394 2.322768 3.847814 40 H 6.944769 2.569716 2.608447 5.836817 5.207541 41 H 8.355222 5.192018 2.597073 4.752724 5.443812 42 H 5.866124 3.420316 6.077435 4.868755 2.130358 43 H 2.445861 6.823732 11.108423 6.166502 6.687917 44 H 7.997042 6.364309 7.072194 4.604885 3.128570 45 H 4.428957 8.699939 12.665276 7.041282 7.987437 46 H 4.902515 7.445719 10.139557 3.973565 6.030738 47 H 6.771806 10.859072 14.523736 8.508252 9.667786 48 H 7.112041 9.905274 12.401242 6.229359 8.147017 6 7 8 9 10 6 N 0.000000 7 N 5.081097 0.000000 8 N 6.958818 2.253515 0.000000 9 N 7.608182 10.686155 12.695747 0.000000 10 C 3.226042 2.971595 4.483429 10.377375 0.000000 11 C 2.494265 4.447860 5.926085 10.045962 1.559520 12 C 3.582681 2.425056 3.605612 10.431892 1.545826 13 C 4.665255 3.415901 4.377588 11.815990 1.533330 14 C 3.021404 5.378984 7.003717 10.096091 2.549711 15 C 1.298592 4.881129 6.489064 8.867177 2.553011 16 C 5.518547 4.302461 4.651392 12.919242 2.574788 17 C 5.488602 3.697731 4.689896 12.202911 2.546582 18 C 1.376405 5.978695 7.757929 6.861100 4.433666 19 C 6.847753 5.223279 5.192714 14.213613 3.864429 20 C 6.824061 4.723769 5.224502 13.554762 3.841781 21 C 6.055093 2.196978 1.323676 12.286518 3.589538 22 C 2.314250 6.458342 7.944398 7.768261 4.806819 23 C 7.387397 5.373728 5.438472 14.479203 4.329183 24 C 2.452721 6.695929 8.609232 5.391899 5.543955 25 C 6.391906 1.322805 1.352633 11.731209 4.114891 26 C 3.740778 7.877816 9.685269 4.830488 6.832308 27 C 2.830374 6.500504 8.589795 4.831295 5.605461 28 C 4.875522 8.737853 10.613057 3.508960 7.932073 29 C 4.214807 7.514119 9.619686 3.509516 6.898695 30 C 5.069378 8.579096 10.586928 2.591049 7.965269 31 C 6.463731 9.711655 11.725526 1.162701 9.282958 32 H 3.328562 4.960156 6.078670 10.935028 2.142027 33 H 2.967985 2.726673 4.165607 9.459398 2.159756 34 H 4.066518 3.300730 3.917791 11.116524 2.193890 35 H 2.792114 5.288857 7.155164 9.313938 2.827993 36 H 4.059303 5.505252 6.951432 11.061637 2.765228 37 H 3.254605 6.382591 7.963930 10.137717 3.498496 38 H 3.775056 1.921525 4.046424 9.706640 1.932306 39 H 5.259727 3.546462 4.929991 11.498565 2.708967 40 H 7.581207 6.059246 5.748602 15.055196 4.727065 41 H 7.564269 5.299814 5.810150 13.960593 4.711642 42 H 6.409757 3.225948 2.152459 12.899492 3.997009 43 H 3.358184 7.314137 8.686038 7.738458 5.825188 44 H 7.092523 2.102146 2.149214 11.887723 4.949411 45 H 4.102887 8.288934 9.941852 5.632013 7.123414 46 H 2.451509 5.755294 7.922000 5.650634 4.823779 47 H 5.841486 9.688212 11.490119 3.491829 8.911189 48 H 4.844695 7.652081 9.814811 3.492767 7.226121 11 12 13 14 15 11 C 0.000000 12 C 2.543345 0.000000 13 C 2.523981 2.526953 0.000000 14 C 1.529506 3.901540 3.064574 0.000000 15 C 1.504618 2.907003 3.871137 2.485514 0.000000 16 C 3.156006 3.099382 1.395174 3.811109 4.489229 17 C 3.569713 3.635890 1.396280 3.625870 4.914161 18 C 3.671871 4.450044 5.903861 4.275210 2.218339 19 C 4.436237 4.401253 2.450423 4.829631 5.827066 20 C 4.743900 4.800900 2.441151 4.678581 6.167725 21 C 4.892148 2.531078 3.599382 6.104538 5.432924 22 C 3.910751 4.578158 6.189889 4.753983 2.436246 23 C 5.069622 5.083547 2.795953 5.170892 6.526672 24 C 4.937756 5.573628 7.039655 5.328301 3.581929 25 C 5.631705 3.474110 4.212270 6.558073 6.140210 26 C 6.165529 6.713805 8.335674 6.598330 4.726221 27 C 5.220857 5.823378 7.052124 5.380049 4.121430 28 C 7.357820 7.842578 9.439121 7.674890 5.974051 29 C 6.582954 7.092376 8.322082 6.651346 5.506385 30 C 7.541684 8.012327 9.437815 7.702227 6.304629 31 C 8.915978 9.334729 10.736523 9.008243 7.714861 32 H 1.094330 2.810569 2.635180 2.149382 2.107820 33 H 2.797881 1.093025 3.463612 4.149873 2.579321 34 H 2.762801 1.089919 2.830865 4.230231 3.127496 35 H 2.165492 4.185636 3.533724 1.091063 2.744122 36 H 2.170642 4.234880 2.690348 1.093017 3.440579 37 H 2.162839 4.698744 4.007436 1.093043 2.717441 38 H 3.218758 2.407587 2.730016 3.783096 3.740295 39 H 3.760982 3.869790 2.130527 3.643774 4.940433 40 H 5.146099 5.085853 3.426317 5.604287 6.468128 41 H 5.628253 5.708387 3.426337 5.387380 7.024915 42 H 5.081196 2.870696 3.904587 6.378045 5.619420 43 H 4.945026 5.453765 7.191492 5.795309 3.496279 44 H 6.479039 4.456965 5.011209 7.273711 6.975364 45 H 6.349885 6.890291 8.604114 6.900690 4.854986 46 H 4.570399 5.221193 6.205130 4.625931 3.715590 47 H 8.296277 8.746019 10.423713 8.647413 6.870024 48 H 7.047685 7.523395 8.570573 6.984256 6.138042 16 17 18 19 20 16 C 0.000000 17 C 2.371147 0.000000 18 C 6.641917 6.809611 0.000000 19 C 1.384718 2.782734 8.000243 0.000000 20 C 2.758225 1.391170 8.145036 2.424706 0.000000 21 C 3.734907 4.275151 6.830482 4.490512 4.955490 22 C 6.660995 7.289161 1.372960 8.014159 8.556821 23 C 2.367462 2.385166 8.643665 1.386411 1.385668 24 C 7.915579 7.788259 1.469425 9.265151 9.156743 25 C 4.876873 4.313910 7.246711 5.543155 5.040459 26 C 9.129431 9.147439 2.509167 10.493494 10.512652 27 C 8.113446 7.567125 2.480711 9.412510 8.937566 28 C 10.324645 10.141064 3.778070 11.680710 11.518603 29 C 9.434256 8.735070 3.760161 10.715709 10.094347 30 C 10.466334 9.961431 4.270081 11.786740 11.333960 31 C 11.811148 11.178248 5.698408 13.116716 12.540487 32 H 2.739597 3.857978 4.305894 3.970859 4.825440 33 H 4.136259 4.487508 3.628504 5.467094 5.743214 34 H 2.892999 4.124837 4.790579 4.169503 5.118969 35 H 4.544141 3.832811 4.089950 5.560793 4.980842 36 H 3.342706 3.001609 5.341946 4.123216 3.839947 37 H 4.526908 4.629077 4.293587 5.488072 5.572373 38 H 4.017789 2.898403 4.917717 5.072386 4.218131 39 H 3.351979 1.084151 6.599098 3.866826 2.147918 40 H 2.152397 3.866102 8.653808 1.083425 3.410961 41 H 3.842240 2.165354 8.911784 3.400500 1.084097 42 H 3.659495 4.765540 7.108887 4.341953 5.324008 43 H 7.580147 8.328510 2.219584 8.923118 9.583319 44 H 5.764626 4.864254 7.948046 6.326489 5.496224 45 H 9.253778 9.540212 2.742556 10.620981 10.880182 46 H 7.349293 6.606113 2.668674 8.603091 7.964812 47 H 11.256742 11.171730 4.653529 12.621838 12.548163 48 H 9.772457 8.816162 4.627855 10.998558 10.141427 21 22 23 24 25 21 C 0.000000 22 C 6.879769 0.000000 23 C 5.027152 8.848792 0.000000 24 C 7.826037 2.536703 9.795443 0.000000 25 C 2.088510 7.657594 5.590395 7.941390 0.000000 26 C 8.886728 3.024877 11.098552 1.402838 9.075672 27 C 7.972680 3.772962 9.751241 1.402207 7.732851 28 C 9.923617 4.407385 12.201660 2.424346 9.899288 29 C 9.111087 4.954525 10.984476 2.425060 8.679249 30 C 10.029368 5.213937 12.154797 2.800851 9.722690 31 C 11.255856 6.618567 13.423949 4.229199 10.799207 32 H 4.927174 4.210806 4.844087 5.685921 6.021899 33 H 3.205312 3.819748 6.126037 4.656438 3.869443 34 H 2.645346 4.605951 5.109232 6.055285 4.134224 35 H 6.388988 4.864692 5.716092 4.893094 6.512227 36 H 6.121368 5.778012 4.307473 6.392342 6.560028 37 H 6.986773 4.632765 5.927660 5.353332 7.577220 38 H 3.671402 5.651093 5.120032 5.609288 3.135991 39 H 4.664221 7.269367 3.372040 7.408172 4.257819 40 H 5.002797 8.517475 2.162199 9.982649 6.292365 41 H 5.740613 9.427624 2.144771 9.826595 5.505699 42 H 1.081155 6.952905 5.117112 8.220231 3.148261 43 H 7.616142 1.080708 9.821089 2.946245 8.461847 44 H 3.134235 8.473902 6.180078 8.501342 1.081436 45 H 9.051042 2.728706 11.344312 2.164316 9.466652 46 H 7.351790 4.037940 8.844045 2.146539 7.004465 47 H 10.785733 5.067421 13.193119 3.407434 10.821885 48 H 9.426770 5.896229 11.135203 3.408465 8.767491 26 27 28 29 30 26 C 0.000000 27 C 2.414072 0.000000 28 C 1.384526 2.788258 0.000000 29 C 2.789277 1.385379 2.427074 0.000000 30 C 2.410933 2.410237 1.402313 1.401278 0.000000 31 C 3.716363 3.716519 2.451549 2.451389 1.428348 32 H 6.803207 6.141596 8.071637 7.520263 8.389714 33 H 5.742781 4.960162 6.844399 6.200192 7.045690 34 H 7.087932 6.509566 8.307339 7.818307 8.634478 35 H 6.224300 4.690543 7.166365 5.876428 7.021347 36 H 7.680237 6.367621 8.740976 7.607556 8.713598 37 H 6.502685 5.556634 7.602199 6.806543 7.738922 38 H 6.938215 5.260008 7.793571 6.338318 7.536337 39 H 8.796821 7.007733 9.682487 8.083161 9.369183 40 H 11.152352 10.238235 12.388488 11.568882 12.584122 41 H 11.207532 9.476718 12.140249 10.555098 11.847648 42 H 9.212986 8.527783 10.330332 9.722280 10.566418 43 H 2.918195 4.317832 4.252485 5.317464 5.294065 44 H 9.635002 8.141930 10.346709 8.966355 10.043596 45 H 1.084847 3.403677 2.130480 3.874017 3.387712 46 H 3.392794 1.084183 3.872368 2.146843 3.396653 47 H 2.146387 3.872927 1.084679 3.409666 2.159112 48 H 3.874059 2.148010 3.409750 1.084791 2.157976 31 32 33 34 35 31 C 0.000000 32 H 9.789816 0.000000 33 H 8.363146 3.253069 0.000000 34 H 9.995886 2.598972 1.779133 0.000000 35 H 8.263203 3.058833 4.264564 4.742570 0.000000 36 H 9.992980 2.496365 4.715848 4.520894 1.776225 37 H 9.048046 2.474388 4.855556 4.870779 1.774229 38 H 8.704202 4.031044 2.591448 3.459416 3.486086 39 H 10.517260 4.317567 4.524939 4.584152 3.530519 40 H 13.940860 4.495744 6.145127 4.649802 6.431411 41 H 12.990858 5.805153 6.596149 6.119105 5.541934 42 H 11.839291 4.885804 3.590635 2.544776 6.820284 43 H 6.627914 5.143704 4.656552 5.385341 5.922072 44 H 11.023010 6.954099 4.762746 5.186334 7.107710 45 H 4.580010 6.832513 5.937914 7.102788 6.686982 46 H 4.595285 5.577077 4.477520 6.005318 3.836940 47 H 2.674712 8.947949 7.729609 9.145263 8.184532 48 H 2.674434 8.051098 6.694989 8.344523 6.095490 36 37 38 39 40 36 H 0.000000 37 H 1.772480 0.000000 38 H 3.988846 4.817042 0.000000 39 H 3.163846 4.702189 2.412974 0.000000 40 H 4.925309 6.132572 6.050568 4.950159 0.000000 41 H 4.512493 6.279896 4.767390 2.498556 4.299366 42 H 6.380502 7.158237 4.501339 5.331010 4.633655 43 H 6.814307 5.595115 6.643637 8.329613 9.358898 44 H 7.245526 8.324046 3.660249 4.641805 7.110505 45 H 7.987516 6.711239 7.460191 9.301627 11.191034 46 H 5.540781 4.950056 4.353319 5.990313 9.481183 47 H 9.724945 8.513586 8.822455 10.739761 13.291766 48 H 7.856178 7.222535 6.429706 8.058327 11.909470 41 42 43 44 45 41 H 0.000000 42 H 6.198984 0.000000 43 H 10.473168 7.618037 0.000000 44 H 5.771036 4.165500 9.279961 0.000000 45 H 11.646908 9.255166 2.257542 10.108985 0.000000 46 H 8.457398 7.970896 4.789565 7.388108 4.296502 47 H 13.191533 11.145420 4.701498 11.276751 2.453055 48 H 10.497489 10.127141 6.338978 8.935041 4.958775 46 47 48 46 H 0.000000 47 H 4.957043 0.000000 48 H 2.479704 4.305375 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757034 0.0625378 0.0596449 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1265110287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= 0.001588 0.000593 -0.002071 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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1311 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 486. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2636 2180. Error on total polarization charges = 0.01045 SCF Done: E(RPBE1PBE) = -1793.75084923 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 -0.000073591 -0.000000502 -0.000016390 2 9 0.000069269 -0.000009702 0.000083292 3 9 0.000155576 0.000039326 0.000053808 4 8 0.000022032 0.000029759 0.000071592 5 7 0.000002579 -0.000197156 0.000106835 6 7 -0.000113723 -0.000104652 0.000167836 7 7 -0.000278389 0.000098572 0.000023502 8 7 0.000375107 -0.000317962 -0.000083121 9 7 -0.000107518 -0.000028063 0.000027209 10 6 0.000071081 0.000103491 -0.000092967 11 6 0.000017118 -0.000102027 -0.000020101 12 6 0.000028053 0.000091016 0.000073414 13 6 -0.000050541 0.000000894 0.000003607 14 6 -0.000015108 -0.000093634 -0.000094335 15 6 0.000030042 0.000095341 -0.000064794 16 6 -0.000067870 0.000000210 -0.000068634 17 6 -0.000060320 0.000025253 -0.000049787 18 6 -0.000041721 0.000033320 0.000052539 19 6 0.000113940 0.000026525 0.000062677 20 6 0.000043537 -0.000020856 0.000057651 21 6 -0.000119736 -0.000027792 0.000216484 22 6 0.000108566 0.000003957 -0.000011907 23 6 -0.000225230 -0.000039781 -0.000140519 24 6 0.000108667 -0.000038544 0.000057896 25 6 0.000010908 0.000388083 -0.000272803 26 6 0.000036675 0.000052299 -0.000060929 27 6 0.000021694 0.000048896 -0.000183416 28 6 -0.000137744 -0.000052030 0.000064768 29 6 -0.000043328 -0.000049789 0.000134934 30 6 0.000004609 0.000033698 -0.000113670 31 6 0.000135004 0.000037133 -0.000012109 32 1 -0.000003099 -0.000017571 0.000032267 33 1 0.000013500 -0.000009068 0.000005648 34 1 -0.000039829 -0.000034395 -0.000007091 35 1 -0.000006081 0.000027768 0.000044497 36 1 0.000014205 -0.000006435 -0.000002890 37 1 -0.000004411 -0.000000003 -0.000015196 38 1 -0.000033912 0.000038319 -0.000076672 39 1 0.000039030 0.000016801 0.000041363 40 1 -0.000016220 -0.000005567 -0.000007543 41 1 -0.000024854 0.000001563 -0.000003855 42 1 -0.000025282 -0.000044042 0.000029081 43 1 0.000043638 -0.000014946 -0.000015462 44 1 0.000003427 0.000022751 -0.000031473 45 1 -0.000009582 -0.000010230 0.000038556 46 1 -0.000010058 -0.000008993 0.000031711 47 1 0.000028927 0.000003011 -0.000001877 48 1 0.000010960 0.000015754 -0.000033629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388083 RMS 0.000090591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384792 RMS 0.000057622 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= -2.84D-05 DEPred=-2.86D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 6.38D-02 DXNew= 4.2426D-01 1.9151D-01 Trust test= 9.92D-01 RLast= 6.38D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00352 0.00400 0.00673 0.00687 0.00848 Eigenvalues --- 0.00999 0.01153 0.01274 0.01495 0.01689 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 0.06703 0.07466 0.09252 0.12789 Eigenvalues --- 0.14177 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 0.16161 0.16857 Eigenvalues --- 0.17301 0.18895 0.19129 0.21852 0.22238 Eigenvalues --- 0.22525 0.22931 0.23303 0.23609 0.23781 Eigenvalues --- 0.24144 0.24493 0.24651 0.24826 0.24964 Eigenvalues --- 0.24999 0.25000 0.25000 0.25102 0.25292 Eigenvalues --- 0.26143 0.27524 0.28682 0.29282 0.29353 Eigenvalues --- 0.29995 0.31515 0.32507 0.33215 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 0.35902 Eigenvalues --- 0.35999 0.39701 0.41075 0.41677 0.42384 Eigenvalues --- 0.42917 0.42975 0.44517 0.45429 0.46053 Eigenvalues --- 0.46667 0.46728 0.47357 0.47545 0.47641 Eigenvalues --- 0.47934 0.48131 0.48383 0.49307 0.51942 Eigenvalues --- 0.52911 0.53287 0.55400 0.56888 0.60085 Eigenvalues --- 0.61951 0.64698 1.26281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.87909712D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97839 0.13286 0.03016 -0.10622 -0.03740 RFO-DIIS coefs: 0.00221 Iteration 1 RMS(Cart)= 0.00697019 RMS(Int)= 0.00000757 Iteration 2 RMS(Cart)= 0.00001611 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 3.30122 0.00002 -0.00031 0.00036 0.00005 3.30127 R2 3.23230 0.00011 -0.00016 0.00067 0.00051 3.23281 R3 2.55156 0.00010 -0.00017 0.00046 0.00029 2.55185 R4 2.53130 -0.00017 0.00024 -0.00064 -0.00041 2.53089 R5 2.65419 0.00002 0.00004 -0.00013 -0.00008 2.65411 R6 1.84526 0.00005 0.00001 0.00006 0.00007 1.84533 R7 2.55014 0.00025 -0.00026 0.00062 0.00037 2.55051 R8 2.73650 -0.00004 0.00013 -0.00025 -0.00013 2.73638 R9 2.53375 -0.00005 -0.00001 0.00000 -0.00001 2.53374 R10 2.45398 -0.00016 0.00016 -0.00054 -0.00039 2.45360 R11 2.60103 0.00001 -0.00013 -0.00003 -0.00017 2.60086 R12 2.49974 -0.00005 0.00005 -0.00008 -0.00002 2.49972 R13 2.50139 0.00003 -0.00005 -0.00011 -0.00016 2.50122 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 2.94707 0.00016 -0.00070 0.00117 0.00047 2.94753 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 2.84337 R21 2.06798 0.00003 0.00005 0.00017 0.00022 2.06821 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 -0.00001 -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 2.62895 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 0.00004 -0.00008 0.00018 0.00010 2.77691 R34 2.61994 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 0.00004 -0.00000 2.04864 R38 2.04309 0.00005 -0.00005 0.00020 0.00015 2.04324 R39 2.04224 0.00002 -0.00005 0.00004 -0.00000 2.04224 R40 2.65098 -0.00005 0.00002 -0.00025 -0.00023 2.65075 R41 2.64979 0.00009 -0.00023 0.00020 -0.00003 2.64976 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 0.00020 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 2.04885 R47 2.64999 0.00006 -0.00013 0.00009 -0.00004 2.64995 R48 2.04975 0.00002 -0.00003 0.00010 0.00007 2.04982 R49 2.64803 -0.00002 -0.00004 -0.00011 -0.00015 2.64788 R50 2.04996 0.00004 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Maximum Force 0.000385 0.000002 NO RMS Force 0.000058 0.000001 NO Maximum Displacement 0.030342 0.000006 NO RMS Displacement 0.006970 0.000004 NO Predicted change in Energy=-2.929075D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750342 -1.698979 2.572128 2 9 0 -3.561606 -1.116376 1.738949 3 9 0 -7.000450 -1.097606 -1.428905 4 8 0 -0.863157 0.277752 -1.257540 5 7 0 -2.125325 2.036148 0.719413 6 7 0 1.548761 -1.023467 0.235541 7 7 0 -1.817420 2.735101 -0.393363 8 7 0 -3.507073 3.732395 0.712892 9 7 0 8.644478 0.947201 -1.672661 10 6 0 -1.552761 -0.212918 -0.136697 11 6 0 -0.885823 -1.564094 0.266280 12 6 0 -1.427417 0.803753 1.020929 13 6 0 -3.028805 -0.455585 -0.473158 14 6 0 -0.804579 -2.519452 -0.925494 15 6 0 0.478003 -1.383438 0.875626 16 6 0 -3.960997 -0.891702 0.468699 17 6 0 -3.507724 -0.249330 -1.768323 18 6 0 2.649533 -0.968748 1.059891 19 6 0 -5.296661 -1.114660 0.179606 20 6 0 -4.839822 -0.459813 -2.109785 21 6 0 -3.134874 2.640681 1.362135 22 6 0 2.402177 -1.303436 2.368217 23 6 0 -5.713167 -0.889430 -1.123516 24 6 0 3.944610 -0.567168 0.493437 25 6 0 -2.675762 3.740823 -0.353951 26 6 0 5.125925 -0.610607 1.248567 27 6 0 4.009375 -0.127196 -0.836366 28 6 0 6.335301 -0.221824 0.698149 29 6 0 5.213871 0.263165 -1.398542 30 6 0 6.386046 0.218901 -0.632119 31 6 0 7.631627 0.620145 -1.204854 32 1 0 -1.528899 -2.007683 1.032766 33 1 0 -0.369273 1.032919 1.171180 34 1 0 -1.843330 0.407565 1.947291 35 1 0 -0.148931 -2.109250 -1.694997 36 1 0 -1.795700 -2.682648 -1.356501 37 1 0 -0.405526 -3.485085 -0.604444 38 1 0 -1.058821 1.232357 -1.320841 39 1 0 -2.801495 0.078759 -2.522655 40 1 0 -5.983552 -1.451791 0.946625 41 1 0 -5.199266 -0.296672 -3.119462 42 1 0 -3.553137 2.262240 2.284581 43 1 0 3.084806 -1.333240 3.205506 44 1 0 -2.692953 4.502681 -1.121347 45 1 0 5.107682 -0.957946 2.276242 46 1 0 3.096902 -0.095082 -1.421052 47 1 0 7.243198 -0.260269 1.290478 48 1 0 5.253265 0.603726 -2.427783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430182 0.000000 3 F 8.743266 4.675607 0.000000 4 O 4.601870 4.266634 6.291847 0.000000 5 N 5.064898 3.611200 6.180819 2.931445 0.000000 6 N 2.559967 5.327731 8.710045 3.120867 4.805651 7 N 5.920185 4.735273 6.528843 2.774164 1.349670 8 N 7.147178 4.956445 6.334026 4.775715 2.187812 9 N 9.345474 12.840791 15.779874 9.540211 11.085869 10 C 3.853620 2.893051 5.668315 1.404493 2.473671 11 C 2.830577 3.086911 6.362383 2.390594 3.834506 12 C 3.662311 2.959258 6.377738 2.405512 1.448028 13 C 5.010164 2.369375 4.135167 2.417244 2.906412 14 C 3.914629 4.082778 6.376824 2.817452 5.020317 15 C 1.746955 4.139455 7.830697 3.018056 4.300615 16 C 5.222339 1.350380 3.589091 3.734185 3.464802 17 C 6.250770 3.613257 3.610251 2.744530 3.650104 18 C 2.535158 6.249893 9.966588 4.388991 5.651955 19 C 6.529306 2.332803 2.343181 4.864171 4.502927 20 C 7.396336 4.108244 2.353442 4.133302 4.647868 21 C 5.949087 3.799943 6.058660 4.196049 1.340798 22 C 1.710728 5.999806 10.142479 5.129198 5.862564 23 C 7.489333 3.588095 1.339290 4.990278 4.982770 24 C 3.975588 7.628644 11.125246 5.185985 6.608512 25 C 7.063396 5.362586 6.577906 4.011841 2.088303 26 C 4.699159 8.716047 12.427992 6.552775 7.737309 27 C 4.970877 8.057944 11.068380 4.907437 6.688426 28 C 6.073348 9.991609 13.532687 7.476102 8.756774 29 C 6.288030 9.421039 12.289925 6.078681 7.841747 30 C 6.760667 10.313133 13.474655 7.276370 8.807523 31 C 8.185108 11.703415 14.734264 8.501844 10.045197 32 H 2.767648 2.329167 6.068437 3.303320 4.099571 33 H 3.267944 3.890093 7.434520 2.590923 2.072265 34 H 3.399277 2.306138 6.345086 3.353884 2.059002 35 H 4.380111 4.942078 6.930912 2.529677 5.188432 36 H 4.783729 3.892742 5.441233 3.105382 5.165762 37 H 3.823195 4.589457 7.062069 3.846414 5.932480 38 H 5.198174 4.598130 6.383053 0.976505 2.438472 39 H 6.460086 4.490811 4.495703 2.323202 3.847022 40 H 6.931716 2.570234 2.608193 5.836789 5.206079 41 H 8.352155 5.192110 2.596872 4.753793 5.443172 42 H 5.856097 3.422402 6.079679 4.870401 2.130614 43 H 2.446356 6.809744 11.101607 6.172560 6.684228 44 H 7.997414 6.364720 7.071940 4.606162 3.129599 45 H 4.429796 8.687366 12.663115 7.047375 7.981523 46 H 4.901460 7.440724 10.147001 3.980931 6.032859 47 H 6.772717 10.847941 14.525071 8.514391 9.662757 48 H 7.111812 9.900624 12.411520 6.235892 8.148636 6 7 8 9 10 6 N 0.000000 7 N 5.084636 0.000000 8 N 6.957553 2.252404 0.000000 9 N 7.607494 10.690393 12.692847 0.000000 10 C 3.227226 2.970982 4.484042 10.377319 0.000000 11 C 2.494078 4.448154 5.926484 10.044538 1.559767 12 C 3.579554 2.425371 3.605107 10.426844 1.545777 13 C 4.666782 3.413839 4.378884 11.818298 1.533232 14 C 3.020626 5.377670 7.005239 10.092602 2.549917 15 C 1.298388 4.882792 6.486837 8.866621 2.553217 16 C 5.516263 4.300206 4.652735 12.917623 2.574267 17 C 5.493887 3.695195 4.691541 12.211341 2.546647 18 C 1.376317 5.981982 7.754028 6.861273 4.434228 19 C 6.846258 5.220543 5.194319 14.213990 3.863933 20 C 6.828782 4.721070 5.226694 13.564554 3.841720 21 C 6.052407 2.196900 1.323589 12.281327 3.590627 22 C 2.314089 6.460735 7.938446 7.769194 4.806803 23 C 7.389222 5.370958 5.440635 14.485053 4.329026 24 C 2.452511 6.700178 8.605927 5.392036 5.544695 25 C 6.394728 1.322793 1.352518 11.734188 4.115872 26 C 3.740692 7.880338 9.678702 4.831206 6.832419 27 C 2.829647 6.506960 8.590322 4.830932 5.606624 28 C 4.875203 8.740804 10.606998 3.509937 7.932123 29 C 4.214105 7.520631 9.620217 3.508862 6.899725 30 C 5.069086 8.584003 10.584304 2.591074 7.965963 31 C 6.463548 9.716791 11.723245 1.162617 9.283745 32 H 3.328099 4.960956 6.079801 10.933814 2.142287 33 H 2.963613 2.728066 4.164491 9.452115 2.159466 34 H 4.060077 3.301023 3.917432 11.108077 2.193726 35 H 2.790709 5.286382 7.155408 9.309481 2.827563 36 H 4.058682 5.502736 6.954420 11.057716 2.765232 37 H 3.253363 6.381905 7.965361 10.133549 3.498859 38 H 3.782929 1.921959 4.047246 9.713862 1.932614 39 H 5.267568 3.543789 4.931091 11.510299 2.708728 40 H 7.577918 6.056590 5.750075 15.053075 4.726553 41 H 7.571007 5.297183 5.812386 13.974609 4.711783 42 H 6.404983 3.226096 2.152598 12.890730 3.998812 43 H 3.357989 7.316766 8.679093 7.739953 5.825158 44 H 7.097295 2.102585 2.149551 11.894652 4.950399 45 H 4.103008 8.289898 9.932641 5.633147 7.123120 46 H 2.450089 5.763388 7.925641 5.650244 4.825227 47 H 5.841402 9.690323 11.482304 3.493102 8.911114 48 H 4.844007 7.660039 9.818143 3.491205 7.227584 11 12 13 14 15 11 C 0.000000 12 C 2.543525 0.000000 13 C 2.523476 2.526395 0.000000 14 C 1.529586 3.901305 3.067790 0.000000 15 C 1.504647 2.904401 3.870120 2.485876 0.000000 16 C 3.154327 3.098153 1.395089 3.815274 4.484653 17 C 3.569674 3.635462 1.396194 3.629160 4.915556 18 C 3.671921 4.445762 5.903990 4.275199 2.218437 19 C 4.434523 4.399907 2.450235 4.834613 5.822665 20 C 4.743335 4.800258 2.440973 4.682717 6.168065 21 C 4.892776 2.531034 3.600890 6.106594 5.429835 22 C 3.911141 4.573972 6.187715 4.755051 2.436529 23 C 5.068526 5.082634 2.795888 5.175946 6.524661 24 C 4.937464 5.569233 7.040971 5.327249 3.581861 25 C 5.633002 3.474916 4.212919 6.558889 6.141347 26 C 6.165642 6.708094 8.335946 6.598569 4.726471 27 C 5.219527 5.820216 7.055192 5.376336 4.120636 28 C 7.357502 7.836823 9.439973 7.674191 5.974009 29 C 6.581548 7.088920 8.325542 6.647441 5.505596 30 C 7.540973 8.007798 9.440319 7.699983 6.304424 31 C 8.915272 9.330278 10.739524 9.005813 7.714731 32 H 1.094449 2.813292 2.631830 2.149728 2.107613 33 H 2.798240 1.093052 3.463034 4.147876 2.577598 34 H 2.762256 1.089998 2.830009 4.230760 3.121658 35 H 2.164904 4.182866 3.538527 1.090997 2.743711 36 H 2.170819 4.235894 2.694560 1.093033 3.440939 37 H 2.163111 4.698960 4.009576 1.093052 2.718115 38 H 3.220096 2.409036 2.729204 3.781139 3.745488 39 H 3.761239 3.869198 2.130171 3.645448 4.943828 40 H 5.144154 5.084424 3.426184 5.609500 6.462306 41 H 5.628090 5.707943 3.426234 5.391430 7.026605 42 H 5.082218 2.871008 3.907252 6.381515 5.614821 43 H 4.945528 5.449704 7.188817 5.796515 3.496611 44 H 6.480509 4.457914 5.011721 7.274247 6.977770 45 H 6.350549 6.883815 8.603138 6.902482 4.855584 46 H 4.568061 5.219257 6.209086 4.620033 3.713923 47 H 8.296380 8.739815 10.424136 8.647610 6.870333 48 H 7.045979 7.520980 8.575278 6.979154 6.137138 16 17 18 19 20 16 C 0.000000 17 C 2.371152 0.000000 18 C 6.637360 6.813822 0.000000 19 C 1.384660 2.782718 7.996136 0.000000 20 C 2.758159 1.391182 8.148393 2.424632 0.000000 21 C 3.736098 4.276791 6.824859 4.491578 4.957231 22 C 6.653395 7.290338 1.372923 8.006107 8.556328 23 C 2.367542 2.385264 8.643397 1.386482 1.385651 24 C 7.912304 7.794476 1.469476 9.262793 9.162671 25 C 4.877383 4.314386 7.248295 5.543420 5.040978 26 C 9.124656 9.152706 2.509259 10.489378 10.517480 27 C 8.112613 7.575634 2.480558 9.413266 8.946537 28 C 10.320617 10.147383 3.778047 11.677696 11.524952 29 C 9.433902 8.744461 3.759964 10.717287 10.104717 30 C 10.464537 9.969798 4.270239 11.786557 11.343027 31 C 11.809969 11.187431 5.698676 13.117427 12.550787 32 H 2.734718 3.854043 4.305743 3.965022 4.820139 33 H 4.134988 4.487172 3.623844 5.465754 5.742717 34 H 2.891166 4.124015 4.782002 4.167418 5.117732 35 H 4.549269 3.840074 4.089200 5.567986 4.989705 36 H 3.350724 3.003608 5.341957 4.132183 3.843840 37 H 4.529751 4.631237 4.293640 5.491526 5.575061 38 H 4.017052 2.897026 4.925915 5.071402 4.216852 39 H 3.351781 1.084167 6.606483 3.866822 2.148324 40 H 2.152404 3.866081 8.647330 1.083418 3.410833 41 H 3.842170 2.165441 8.917529 3.400359 1.084095 42 H 3.662120 4.768235 7.100160 4.344450 5.326874 43 H 7.571553 8.329183 2.219455 8.913632 9.582011 44 H 5.765028 4.864569 7.952139 6.326634 5.496581 45 H 9.247299 9.543891 2.742649 10.614650 10.882932 46 H 7.349809 6.615548 2.668053 8.605437 7.974897 47 H 11.252022 11.177598 4.653694 12.617927 12.553923 48 H 9.773870 8.827090 4.627739 11.002376 10.153948 21 22 23 24 25 21 C 0.000000 22 C 6.872204 0.000000 23 C 5.028691 8.844343 0.000000 24 C 7.820744 2.536925 9.797502 0.000000 25 C 2.089509 7.657690 5.590823 7.943940 0.000000 26 C 8.878320 3.025299 11.099119 1.402716 9.075755 27 C 7.970874 3.773059 9.756602 1.402193 7.738562 28 C 9.915596 4.407775 12.203678 2.424165 9.899937 29 C 9.109087 4.954627 10.991100 2.424884 8.685135 30 C 10.024469 5.214474 12.159804 2.800963 9.726133 31 C 11.251201 6.619225 13.430151 4.229420 10.803005 32 H 4.928988 4.211028 4.838196 5.685531 6.023586 33 H 3.204670 3.817380 6.125215 4.650721 3.870227 34 H 2.645241 4.596633 5.107611 6.046822 4.135126 35 H 6.389347 4.864894 5.724969 4.891251 6.512037 36 H 6.125536 5.779093 4.314679 6.391298 6.560533 37 H 6.988689 4.634598 5.931098 5.351940 7.578289 38 H 3.673109 5.658436 5.118970 5.618204 3.137160 39 H 4.665423 7.273877 3.372360 7.417814 4.257910 40 H 5.003593 8.506667 2.162138 9.977792 6.292552 41 H 5.742339 9.429216 2.144588 9.835480 5.506132 42 H 1.081234 6.941672 5.119948 8.211575 3.149261 43 H 7.607528 1.080706 9.815383 2.946430 8.461678 44 H 3.135287 8.476344 6.180336 8.506947 1.081490 45 H 9.040212 2.729026 11.342567 2.164218 9.464583 46 H 7.352929 4.037489 8.850810 2.146332 7.012597 47 H 10.776132 5.068057 13.194340 3.407366 10.821213 48 H 9.427276 5.896404 11.144203 3.408386 8.775627 26 27 28 29 30 26 C 0.000000 27 C 2.413983 0.000000 28 C 1.384451 2.788122 0.000000 29 C 2.788978 1.385365 2.426712 0.000000 30 C 2.411010 2.410408 1.402293 1.401199 0.000000 31 C 3.716526 3.716855 2.451691 2.451630 1.428458 32 H 6.803314 6.140225 8.071364 7.518840 8.389033 33 H 5.736233 4.954661 6.837357 6.194149 7.039094 34 H 7.077811 6.502989 8.297379 7.811500 8.626215 35 H 6.223713 4.685861 7.164830 5.871617 7.018256 36 H 7.680405 6.363943 8.740162 7.603530 8.711182 37 H 6.503324 5.551626 7.601603 6.801293 7.736002 38 H 6.946183 5.269697 7.801539 6.347601 7.545030 39 H 8.805755 7.019540 9.692522 8.095908 9.381081 40 H 11.145368 10.236805 12.382597 11.568196 12.581359 41 H 11.215516 9.488957 12.150144 10.569219 11.860529 42 H 9.200690 8.522987 10.318361 9.717105 10.557923 43 H 2.918557 4.318113 4.252976 5.317771 5.294780 44 H 9.638313 8.150962 10.350889 8.975979 10.050788 45 H 1.084939 3.403638 2.130564 3.873813 3.387883 46 H 3.392575 1.084203 3.872248 2.147185 3.396979 47 H 2.146471 3.872827 1.084716 3.409249 2.158864 48 H 3.873806 2.148050 3.409367 1.084837 2.157705 31 32 33 34 35 31 C 0.000000 32 H 9.789160 0.000000 33 H 8.356453 3.257170 0.000000 34 H 9.987793 2.601662 1.779399 0.000000 35 H 8.259958 3.058646 4.258726 4.740423 0.000000 36 H 9.990292 2.497069 4.714796 4.524016 1.776292 37 H 9.044845 2.474902 4.854536 4.871484 1.774279 38 H 8.712757 4.032158 2.593342 3.460697 3.483422 39 H 10.529944 4.314366 4.524439 4.583297 3.536735 40 H 13.938969 4.490029 6.143642 4.647577 6.438417 41 H 13.005309 5.800012 6.595927 6.118026 5.551614 42 H 11.830958 4.888438 3.589970 2.545000 6.821699 43 H 6.628768 5.144119 4.654874 5.375875 5.922346 44 H 11.030776 6.955578 4.763866 5.187329 7.107655 45 H 4.580251 6.833183 5.931420 7.091502 6.687916 46 H 4.595870 5.574702 4.472854 6.000357 3.829798 47 H 2.674451 8.948160 7.722453 9.134681 8.183848 48 H 2.674402 8.049386 6.689520 8.339150 6.089412 36 37 38 39 40 36 H 0.000000 37 H 1.772591 0.000000 38 H 3.983908 4.816044 0.000000 39 H 3.161788 4.703316 2.410821 0.000000 40 H 4.935331 6.136324 6.049713 4.950148 0.000000 41 H 4.514994 6.282614 4.766157 2.499286 4.299125 42 H 6.387329 7.161401 4.503481 5.333110 4.635846 43 H 6.815582 5.597194 6.651297 8.333913 9.346214 44 H 7.244951 8.324898 3.661312 4.641825 7.110576 45 H 7.989250 6.714182 7.467409 9.309095 11.181558 46 H 5.535090 4.942263 4.363734 6.002903 9.481624 47 H 9.725025 8.514290 8.830087 10.749455 13.284761 48 H 7.850848 7.215598 6.439171 8.072407 11.911248 41 42 43 44 45 41 H 0.000000 42 H 6.201729 0.000000 43 H 10.474042 7.605122 0.000000 44 H 5.771295 4.166514 9.282357 0.000000 45 H 11.652643 9.240101 2.257521 10.109994 0.000000 46 H 8.470634 7.969423 4.789386 7.399438 4.296249 47 H 13.200902 11.131583 4.702214 11.279615 2.453347 48 H 10.514016 10.124710 6.339400 8.947123 4.958615 46 47 48 46 H 0.000000 47 H 4.956960 0.000000 48 H 2.480271 4.304856 0.000000 Symmetry turned off 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 0.0625392 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 3095.2726034252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= -0.000415 -0.000319 0.001115 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 3.77D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1624 966. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 3498 3071. Error on total polarization charges = 0.01045 SCF Done: E(RPBE1PBE) = -1793.75085123 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 0.000032787 -0.000009788 0.000033529 2 9 -0.000061156 -0.000011771 0.000007983 3 9 0.000016143 -0.000000417 -0.000000334 4 8 0.000091727 -0.000078074 0.000045876 5 7 -0.000086456 0.000003123 -0.000214621 6 7 -0.000040283 0.000056864 -0.000053847 7 7 0.000140480 -0.000020142 -0.000026917 8 7 -0.000105623 0.000077026 0.000096819 9 7 0.000099909 0.000016996 0.000032347 10 6 -0.000046530 0.000083916 -0.000018905 11 6 0.000016994 -0.000093941 0.000042141 12 6 0.000079150 0.000043859 0.000047115 13 6 0.000004614 -0.000018684 -0.000033632 14 6 0.000000612 -0.000000205 -0.000025056 15 6 -0.000017782 -0.000039309 0.000003896 16 6 -0.000075002 -0.000018565 0.000000956 17 6 -0.000037133 0.000000482 -0.000034059 18 6 0.000023553 -0.000047613 0.000032198 19 6 0.000061560 -0.000006622 0.000073567 20 6 0.000021486 0.000018608 -0.000011781 21 6 0.000026977 0.000116270 0.000054198 22 6 -0.000015188 0.000009699 -0.000029627 23 6 -0.000026790 0.000013607 -0.000019977 24 6 -0.000000581 -0.000011772 0.000042352 25 6 -0.000015729 -0.000182188 0.000110644 26 6 0.000037998 -0.000009853 0.000077574 27 6 0.000046200 0.000034006 -0.000130569 28 6 0.000026132 -0.000028380 0.000081129 29 6 -0.000046851 0.000019560 -0.000083491 30 6 0.000051589 0.000004873 0.000039276 31 6 -0.000208147 -0.000024112 -0.000077587 32 1 0.000063484 0.000039997 -0.000047918 33 1 -0.000013748 0.000021149 0.000030370 34 1 -0.000000721 0.000019501 -0.000044540 35 1 0.000002546 -0.000012978 -0.000022662 36 1 0.000012397 0.000013834 0.000007576 37 1 -0.000017559 0.000016686 0.000001072 38 1 -0.000048318 0.000019793 0.000042697 39 1 -0.000013746 0.000002813 -0.000006315 40 1 -0.000015661 -0.000006350 0.000007149 41 1 -0.000007902 0.000004139 -0.000018175 42 1 0.000004458 -0.000001397 -0.000020831 43 1 0.000009815 -0.000011796 0.000008022 44 1 0.000007596 -0.000025110 0.000014185 45 1 0.000009942 0.000017502 -0.000015801 46 1 0.000040454 0.000009809 0.000000519 47 1 -0.000009743 -0.000010297 0.000020099 48 1 -0.000017954 0.000005250 -0.000016643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214621 RMS 0.000052161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164050 RMS 0.000038897 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= -2.00D-06 DEPred=-2.93D-06 R= 6.84D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 4.2426D-01 6.5867D-02 Trust test= 6.84D-01 RLast= 2.20D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00359 0.00422 0.00481 0.00677 0.00793 Eigenvalues --- 0.00992 0.01143 0.01275 0.01497 0.01669 Eigenvalues --- 0.01697 0.01703 0.01750 0.01794 0.01934 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 0.02398 0.02510 0.02533 Eigenvalues --- 0.02563 0.02685 0.02896 0.03859 0.04835 Eigenvalues --- 0.04887 0.05370 0.05579 0.05628 0.05707 Eigenvalues --- 0.05836 0.06701 0.07483 0.09292 0.12766 Eigenvalues --- 0.14028 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 0.16210 0.16798 Eigenvalues --- 0.17286 0.18762 0.19058 0.21854 0.22193 Eigenvalues --- 0.22464 0.23043 0.23289 0.23627 0.24018 Eigenvalues --- 0.24123 0.24482 0.24728 0.24929 0.24988 Eigenvalues --- 0.24999 0.25000 0.25076 0.25177 0.25832 Eigenvalues --- 0.27162 0.27625 0.28935 0.29358 0.30046 Eigenvalues --- 0.30553 0.31945 0.33104 0.33475 0.34434 Eigenvalues --- 0.34442 0.34488 0.34628 0.34791 0.35098 Eigenvalues --- 0.35311 0.35398 0.35407 0.35478 0.35483 Eigenvalues --- 0.35556 0.35632 0.35804 0.35859 0.35990 Eigenvalues --- 0.36208 0.39766 0.41256 0.41705 0.42368 Eigenvalues --- 0.42953 0.42995 0.44903 0.45661 0.46395 Eigenvalues --- 0.46689 0.46773 0.47436 0.47624 0.47783 Eigenvalues --- 0.47865 0.48178 0.48750 0.50392 0.52467 Eigenvalues --- 0.52824 0.53321 0.55669 0.56775 0.60297 Eigenvalues --- 0.62529 0.65283 1.26614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.03171769D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45559 0.08753 -0.22430 -0.20605 -0.04255 RFO-DIIS coefs: -0.03878 -0.03145 Iteration 1 RMS(Cart)= 0.00421377 RMS(Int)= 0.00000579 Iteration 2 RMS(Cart)= 0.00000957 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 3.30127 0.00003 -0.00035 0.00017 -0.00018 3.30109 R2 3.23281 -0.00002 0.00035 -0.00026 0.00010 3.23290 R3 2.55185 -0.00001 0.00011 -0.00013 -0.00002 2.55182 R4 2.53089 -0.00002 -0.00013 0.00011 -0.00002 2.53087 R5 2.65411 -0.00007 -0.00005 0.00004 -0.00001 2.65410 R6 1.84533 0.00002 0.00008 0.00001 0.00008 1.84541 R7 2.55051 -0.00011 0.00001 -0.00004 -0.00004 2.55047 R8 2.73638 -0.00001 0.00016 -0.00010 0.00005 2.73643 R9 2.53374 0.00008 -0.00001 0.00002 0.00001 2.53376 R10 2.45360 0.00005 -0.00021 0.00022 0.00001 2.45360 R11 2.60086 0.00006 -0.00040 0.00035 -0.00005 2.60082 R12 2.49972 -0.00000 0.00009 -0.00010 -0.00001 2.49971 R13 2.50122 -0.00008 -0.00024 0.00014 -0.00009 2.50113 R14 2.55589 0.00005 -0.00039 0.00033 -0.00006 2.55582 R15 2.19703 0.00008 -0.00017 0.00015 -0.00002 2.19700 R16 2.94753 0.00008 -0.00033 0.00044 0.00011 2.94764 R17 2.92110 0.00005 -0.00017 0.00014 -0.00002 2.92108 R18 2.89739 0.00014 -0.00055 0.00072 0.00017 2.89756 R19 2.89050 0.00001 -0.00026 0.00030 0.00004 2.89054 R20 2.84337 0.00001 -0.00004 0.00009 0.00005 2.84342 R21 2.06821 -0.00009 0.00034 -0.00039 -0.00005 2.06816 R22 2.06557 -0.00000 0.00004 -0.00002 0.00002 2.06559 R23 2.05980 -0.00005 0.00021 -0.00022 -0.00000 2.05979 R24 2.63634 0.00011 -0.00010 0.00027 0.00017 2.63651 R25 2.63842 0.00007 -0.00041 0.00036 -0.00006 2.63837 R26 2.06169 0.00001 -0.00013 0.00010 -0.00003 2.06165 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 2.62895 -0.00002 0.00011 -0.00006 0.00005 2.62900 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 2.77691 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 -0.00009 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 2.65075 0.00005 -0.00027 0.00027 0.00000 2.65075 R41 2.64976 0.00014 -0.00048 0.00057 0.00009 2.64985 R42 2.04372 -0.00002 0.00002 -0.00003 -0.00001 2.04371 R43 2.61623 -0.00004 0.00002 -0.00011 -0.00009 2.61615 R44 2.05024 -0.00002 0.00015 -0.00012 0.00003 2.05027 R45 2.61796 -0.00006 0.00020 -0.00024 -0.00004 2.61792 R46 2.04885 -0.00003 0.00014 -0.00017 -0.00003 2.04881 R47 2.64995 0.00010 -0.00032 0.00041 0.00008 2.65003 R48 2.04982 0.00000 0.00002 0.00001 0.00003 2.04984 R49 2.64788 0.00005 -0.00026 0.00024 -0.00002 2.64786 R50 2.05004 0.00002 -0.00002 0.00006 0.00004 2.05009 R51 2.69939 -0.00008 0.00037 -0.00039 -0.00002 2.69938 A1 1.56381 0.00000 -0.00009 0.00013 0.00004 1.56385 A2 1.87012 -0.00011 -0.00003 -0.00056 -0.00059 1.86952 A3 2.09725 -0.00002 0.00035 -0.00024 0.00011 2.09736 A4 1.91081 0.00007 -0.00038 0.00050 0.00012 1.91093 A5 2.27420 -0.00005 0.00009 -0.00025 -0.00016 2.27404 A6 1.95554 -0.00002 0.00019 -0.00014 0.00005 1.95559 A7 1.79378 -0.00013 0.00027 -0.00043 -0.00016 1.79361 A8 1.79180 -0.00013 0.00017 -0.00018 -0.00001 1.79179 A9 1.87431 -0.00005 -0.00002 -0.00027 -0.00029 1.87402 A10 1.90505 -0.00003 -0.00003 -0.00049 -0.00052 1.90453 A11 1.93141 0.00001 0.00017 -0.00004 0.00014 1.93155 A12 1.91941 0.00005 0.00074 -0.00031 0.00043 1.91984 A13 1.90840 0.00001 -0.00070 0.00083 0.00014 1.90854 A14 1.92464 0.00001 -0.00015 0.00025 0.00010 1.92474 A15 1.94172 -0.00003 -0.00073 0.00059 -0.00015 1.94157 A16 1.96946 0.00002 0.00011 -0.00009 0.00002 1.96948 A17 1.85542 0.00000 0.00041 -0.00031 0.00010 1.85552 A18 1.92025 -0.00000 0.00019 -0.00004 0.00015 1.92040 A19 1.90046 0.00001 0.00005 -0.00003 0.00002 1.90048 A20 1.87301 -0.00000 0.00001 -0.00016 -0.00015 1.87286 A21 1.94416 -0.00001 0.00026 -0.00039 -0.00013 1.94402 A22 1.89311 -0.00000 0.00033 -0.00022 0.00010 1.89322 A23 1.87801 -0.00001 -0.00015 -0.00001 -0.00016 1.87786 A24 1.89582 0.00002 -0.00038 0.00044 0.00006 1.89588 A25 1.94600 0.00002 -0.00022 0.00027 0.00005 1.94606 A26 1.90580 -0.00000 0.00019 -0.00011 0.00008 1.90588 A27 2.14670 0.00011 -0.00043 0.00037 -0.00007 2.14664 A28 2.10646 -0.00006 0.00016 -0.00011 0.00005 2.10651 A29 2.03002 -0.00005 0.00027 -0.00026 0.00001 2.03003 A30 1.92477 0.00004 -0.00068 0.00067 -0.00000 1.92477 A31 1.93085 -0.00002 -0.00009 0.00000 -0.00009 1.93077 A32 1.92018 -0.00002 0.00025 -0.00023 0.00002 1.92020 A33 1.89963 -0.00001 0.00012 -0.00012 0.00000 1.89964 A34 1.89645 -0.00000 0.00018 -0.00013 0.00005 1.89650 A35 1.89121 0.00001 0.00024 -0.00022 0.00002 1.89123 A36 1.98260 0.00000 0.00008 -0.00009 -0.00001 1.98259 A37 2.10935 0.00003 0.00014 -0.00004 0.00010 2.10946 A38 2.19093 -0.00003 -0.00019 0.00011 -0.00008 2.19084 A39 2.08225 0.00007 -0.00019 0.00028 0.00010 2.08235 A40 2.04306 -0.00008 0.00039 -0.00042 -0.00003 2.04302 A41 2.15788 0.00001 -0.00020 0.00014 -0.00006 2.15781 A42 2.13387 0.00003 -0.00016 0.00017 0.00002 2.13388 A43 2.05634 0.00000 -0.00022 0.00022 -0.00000 2.05634 A44 2.09295 -0.00003 0.00038 -0.00039 -0.00001 2.09293 A45 2.00092 -0.00000 -0.00008 0.00007 -0.00001 2.00091 A46 2.07699 0.00007 -0.00046 0.00053 0.00007 2.07706 A47 2.20526 -0.00006 0.00054 -0.00060 -0.00006 2.20520 A48 2.04862 0.00000 0.00009 -0.00006 0.00003 2.04865 A49 2.11048 0.00001 0.00003 0.00001 0.00004 2.11052 A50 2.12409 -0.00001 -0.00012 0.00004 -0.00007 2.12401 A51 2.06657 -0.00001 0.00010 -0.00012 -0.00002 2.06655 A52 2.12153 0.00000 0.00002 -0.00001 0.00001 2.12154 A53 2.09508 0.00000 -0.00012 0.00013 0.00001 2.09509 A54 1.92675 0.00003 0.00018 -0.00025 -0.00007 1.92669 A55 2.14411 -0.00002 0.00021 -0.00006 0.00014 2.14425 A56 2.21229 -0.00001 -0.00038 0.00031 -0.00007 2.21222 A57 1.92188 0.00002 -0.00010 0.00003 -0.00006 1.92182 A58 2.10736 -0.00001 0.00014 -0.00008 0.00006 2.10741 A59 2.25393 -0.00001 -0.00004 0.00005 0.00001 2.25394 A60 2.06895 -0.00000 -0.00007 0.00001 -0.00006 2.06889 A61 2.08483 -0.00001 0.00017 -0.00014 0.00003 2.08486 A62 2.12940 0.00001 -0.00010 0.00013 0.00003 2.12943 A63 2.12496 -0.00008 0.00061 -0.00066 -0.00005 2.12491 A64 2.08522 0.00005 -0.00042 0.00047 0.00004 2.08526 A65 2.07300 0.00002 -0.00018 0.00019 0.00001 2.07301 A66 2.00159 0.00016 -0.00023 0.00035 0.00012 2.00171 A67 2.12324 -0.00010 0.00024 -0.00035 -0.00012 2.12312 A68 2.15834 -0.00007 -0.00001 0.00000 -0.00000 2.15834 A69 2.10940 -0.00002 0.00012 -0.00015 -0.00003 2.10938 A70 2.10096 0.00002 -0.00015 0.00021 0.00006 2.10102 A71 2.07280 -0.00000 0.00003 -0.00006 -0.00003 2.07276 A72 2.10996 0.00001 -0.00012 0.00011 -0.00001 2.10995 A73 2.07357 0.00002 -0.00036 0.00036 0.00000 2.07357 A74 2.09965 -0.00003 0.00048 -0.00047 0.00001 2.09966 A75 2.09096 -0.00003 0.00032 -0.00028 0.00004 2.09100 A76 2.09913 -0.00001 0.00026 -0.00029 -0.00002 2.09910 A77 2.09309 0.00004 -0.00058 0.00057 -0.00001 2.09308 A78 2.09033 -0.00005 0.00052 -0.00051 0.00000 2.09033 A79 2.10021 0.00001 -0.00000 -0.00002 -0.00002 2.10019 A80 2.09265 0.00004 -0.00052 0.00054 0.00002 2.09267 A81 2.09271 0.00007 -0.00065 0.00064 -0.00001 2.09269 A82 2.09461 -0.00000 0.00026 -0.00017 0.00009 2.09470 A83 2.09586 -0.00007 0.00039 -0.00046 -0.00007 2.09579 A84 3.14328 -0.00016 0.00060 -0.00652 -0.00591 3.13736 A85 3.14149 -0.00001 0.00009 -0.00056 -0.00047 3.14102 D1 0.00659 -0.00000 -0.00005 0.00010 0.00005 0.00664 D2 3.12291 0.00000 0.00115 -0.00079 0.00036 3.12327 D3 -0.00427 -0.00001 0.00028 -0.00045 -0.00017 -0.00443 D4 3.13176 0.00000 0.00031 0.00012 0.00043 3.13219 D5 -2.80647 -0.00001 -0.00356 0.00072 -0.00284 -2.80931 D6 -0.72623 -0.00000 -0.00271 -0.00008 -0.00278 -0.72901 D7 1.39491 -0.00000 -0.00280 -0.00011 -0.00291 1.39200 D8 3.10139 -0.00001 0.00062 0.00036 0.00098 3.10237 D9 0.00133 -0.00003 -0.00068 0.00004 -0.00064 0.00069 D10 -0.99014 0.00000 0.00271 0.00052 0.00323 -0.98691 D11 1.09551 0.00002 0.00260 0.00068 0.00328 1.09879 D12 -3.12804 0.00000 0.00291 0.00043 0.00335 -3.12470 D13 2.10010 0.00004 0.00430 0.00093 0.00524 2.10534 D14 -2.09744 0.00005 0.00420 0.00109 0.00529 -2.09214 D15 -0.03780 0.00003 0.00451 0.00084 0.00536 -0.03245 D16 -0.00653 0.00002 0.00079 -0.00033 0.00046 -0.00607 D17 -3.13960 0.00001 -0.00009 0.00026 0.00016 -3.13944 D18 -3.10103 -0.00000 -0.00069 -0.00069 -0.00138 -3.10241 D19 0.04909 -0.00002 -0.00158 -0.00011 -0.00168 0.04741 D20 -0.00693 0.00001 -0.00020 0.00028 0.00008 -0.00684 D21 -3.12186 0.00001 -0.00148 0.00123 -0.00025 -3.12211 D22 0.00359 -0.00001 0.00043 -0.00066 -0.00022 0.00337 D23 -3.13385 -0.00001 -0.00011 -0.00026 -0.00037 -3.13422 D24 0.00430 0.00003 0.00037 0.00026 0.00063 0.00494 D25 3.14116 0.00001 0.00007 0.00022 0.00029 3.14145 D26 0.00849 -0.00000 -0.00052 0.00045 -0.00007 0.00842 D27 3.14114 0.00001 0.00042 -0.00017 0.00025 3.14139 D28 -0.00807 -0.00002 0.00008 -0.00045 -0.00037 -0.00845 D29 3.13836 0.00000 0.00039 -0.00041 -0.00002 3.13834 D30 -0.92115 -0.00003 -0.00110 -0.00047 -0.00157 -0.92272 D31 1.24699 -0.00003 -0.00134 -0.00013 -0.00147 1.24552 D32 -2.98770 -0.00002 -0.00101 -0.00057 -0.00158 -2.98928 D33 -2.99215 0.00001 -0.00146 0.00044 -0.00102 -2.99317 D34 -0.82401 0.00001 -0.00170 0.00078 -0.00092 -0.82493 D35 1.22448 0.00002 -0.00137 0.00035 -0.00102 1.22346 D36 1.17534 -0.00003 -0.00130 -0.00020 -0.00150 1.17384 D37 -2.93970 -0.00004 -0.00154 0.00014 -0.00140 -2.94110 D38 -0.89121 -0.00003 -0.00121 -0.00030 -0.00151 -0.89272 D39 1.16586 0.00003 0.00049 0.00030 0.00079 1.16665 D40 -0.91818 0.00003 0.00017 0.00053 0.00071 -0.91747 D41 -3.01905 0.00001 0.00033 0.00021 0.00053 -3.01851 D42 -3.06532 -0.00002 0.00087 -0.00050 0.00038 -3.06494 D43 1.13383 -0.00002 0.00056 -0.00026 0.00030 1.13413 D44 -0.96704 -0.00004 0.00071 -0.00059 0.00013 -0.96691 D45 -0.95938 0.00003 0.00039 0.00050 0.00089 -0.95849 D46 -3.04342 0.00003 0.00007 0.00074 0.00081 -3.04261 D47 1.13890 0.00001 0.00023 0.00041 0.00064 1.13953 D48 -3.09523 0.00000 -0.00052 0.00083 0.00031 -3.09492 D49 0.05081 -0.00000 0.00048 -0.00038 0.00011 0.05092 D50 1.12684 0.00004 -0.00017 0.00067 0.00050 1.12734 D51 -2.01030 0.00004 0.00084 -0.00054 0.00029 -2.01001 D52 -0.98568 -0.00003 -0.00054 0.00036 -0.00018 -0.98586 D53 2.16036 -0.00003 0.00047 -0.00085 -0.00039 2.15997 D54 1.12542 0.00001 0.00017 0.00046 0.00063 1.12605 D55 -0.97708 0.00000 0.00052 0.00017 0.00069 -0.97639 D56 -3.06610 0.00002 0.00012 0.00058 0.00070 -3.06540 D57 -1.07030 -0.00000 0.00043 0.00017 0.00060 -1.06970 D58 3.11039 -0.00000 0.00078 -0.00012 0.00066 3.11104 D59 1.02137 0.00001 0.00038 0.00030 0.00067 1.02204 D60 -3.11852 -0.00000 0.00027 0.00041 0.00068 -3.11784 D61 1.06217 -0.00000 0.00062 0.00011 0.00074 1.06291 D62 -1.02685 0.00001 0.00022 0.00053 0.00075 -1.02610 D63 1.92570 0.00001 -0.00195 -0.00009 -0.00203 1.92367 D64 -1.24435 0.00001 -0.00059 -0.00109 -0.00168 -1.24603 D65 -2.17760 -0.00001 -0.00269 0.00059 -0.00210 -2.17970 D66 0.93552 -0.00001 -0.00133 -0.00042 -0.00174 0.93378 D67 -0.11239 -0.00000 -0.00251 0.00044 -0.00208 -0.11447 D68 3.00074 -0.00000 -0.00115 -0.00057 -0.00172 2.99901 D69 -0.00111 -0.00000 -0.00023 -0.00006 -0.00029 -0.00140 D70 3.14127 -0.00001 0.00030 -0.00059 -0.00029 3.14098 D71 3.13621 0.00000 -0.00119 0.00110 -0.00009 3.13612 D72 -0.00459 0.00000 -0.00067 0.00057 -0.00009 -0.00469 D73 3.14113 0.00001 -0.00037 0.00057 0.00021 3.14134 D74 0.00790 0.00000 -0.00030 0.00052 0.00022 0.00812 D75 0.00370 0.00000 0.00058 -0.00056 0.00001 0.00372 D76 -3.12953 -0.00000 0.00065 -0.00061 0.00003 -3.12949 D77 -3.13869 -0.00001 0.00078 -0.00071 0.00007 -3.13862 D78 0.00295 -0.00000 0.00054 -0.00054 0.00000 0.00295 D79 0.00213 -0.00000 0.00026 -0.00019 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 -3.14087 0.00000 -0.00028 0.00028 0.00000 -3.14087 D83 3.13258 0.00000 -0.00018 0.00024 0.00006 3.13264 D84 -0.00780 0.00000 -0.00035 0.00033 -0.00002 -0.00782 D85 0.00143 0.00001 -0.00046 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 3.13892 D88 0.00308 -0.00001 0.00009 -0.00034 -0.00024 0.00283 D89 -3.03672 -0.00003 -0.00269 -0.00113 -0.00383 -3.04055 D90 0.10533 -0.00003 -0.00257 -0.00117 -0.00374 0.10158 D91 0.10956 -0.00002 -0.00331 -0.00069 -0.00399 0.10557 D92 -3.03157 -0.00002 -0.00319 -0.00073 -0.00391 -3.03548 D93 -3.14143 -0.00000 0.00010 -0.00007 0.00002 -3.14141 D94 0.00143 0.00000 0.00026 -0.00022 0.00003 0.00147 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 3.14056 D98 -0.00222 0.00000 -0.00033 0.00023 -0.00011 -0.00233 D99 -0.00213 0.00000 -0.00000 -0.00001 -0.00002 -0.00214 D100 3.13819 -0.00000 -0.00016 0.00014 -0.00003 3.13816 D101 -3.13616 -0.00000 0.00003 -0.00016 -0.00013 -3.13630 D102 0.01322 -0.00001 0.00002 -0.00038 -0.00036 0.01286 D103 0.00498 -0.00000 -0.00009 -0.00012 -0.00021 0.00476 D104 -3.12883 -0.00001 -0.00010 -0.00034 -0.00044 -3.12927 D105 3.13727 0.00000 -0.00012 0.00020 0.00008 3.13735 D106 -0.00232 0.00000 -0.00012 0.00015 0.00004 -0.00228 D107 -0.00388 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 -3.14045 -0.00000 0.00004 -0.00006 -0.00002 -3.14047 D111 3.13123 0.00001 0.00014 0.00022 0.00036 3.13159 D112 -0.00653 0.00000 0.00005 0.00016 0.00021 -0.00632 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 0.00001 3.14009 D116 -0.00013 0.00000 -0.00002 0.00001 -0.00001 -0.00015 D117 -0.00075 0.00000 -0.00007 0.00007 0.00000 -0.00074 D118 -3.14078 -0.00000 -0.00009 0.00001 -0.00008 -3.14086 D119 3.13702 0.00000 0.00002 0.00013 0.00015 3.13717 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 0.023660 0.000006 NO RMS Displacement 0.004212 0.000004 NO Predicted change in Energy=-1.496743D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751018 -1.695910 2.572571 2 9 0 -3.563330 -1.118471 1.737486 3 9 0 -6.999029 -1.097914 -1.433644 4 8 0 -0.862332 0.280345 -1.254790 5 7 0 -2.128468 2.035768 0.721942 6 7 0 1.549419 -1.023195 0.235271 7 7 0 -1.823534 2.733887 -0.392151 8 7 0 -3.509341 3.732627 0.718768 9 7 0 8.649010 0.940871 -1.669999 10 6 0 -1.552930 -0.211999 -0.135299 11 6 0 -0.885269 -1.563190 0.266658 12 6 0 -1.429241 0.803996 1.023083 13 6 0 -3.028560 -0.455249 -0.473560 14 6 0 -0.804111 -2.517654 -0.925863 15 6 0 0.478650 -1.382344 0.875806 16 6 0 -3.961511 -0.892678 0.467069 17 6 0 -3.506311 -0.248021 -1.768969 18 6 0 2.650256 -0.967683 1.059443 19 6 0 -5.296774 -1.115841 0.176448 20 6 0 -4.838010 -0.458769 -2.111935 21 6 0 -3.135524 2.641304 1.367639 22 6 0 2.402916 -1.300641 2.368218 23 6 0 -5.712110 -0.889559 -1.126899 24 6 0 3.945501 -0.567317 0.492401 25 6 0 -2.681599 3.739765 -0.350814 26 6 0 5.126045 -0.605846 1.249006 27 6 0 4.011189 -0.133481 -0.839423 28 6 0 6.335552 -0.218479 0.697994 29 6 0 5.215854 0.255462 -1.402166 30 6 0 6.387265 0.216000 -0.634335 31 6 0 7.632969 0.615882 -1.207733 32 1 0 -1.527821 -2.007582 1.033079 33 1 0 -0.371420 1.034224 1.174065 34 1 0 -1.845330 0.406841 1.948950 35 1 0 -0.148419 -2.106933 -1.695029 36 1 0 -1.795270 -2.680312 -1.356975 37 1 0 -0.405236 -3.483598 -0.605558 38 1 0 -1.060985 1.234362 -1.318337 39 1 0 -2.799492 0.081047 -2.522325 40 1 0 -5.984334 -1.453986 0.942431 41 1 0 -5.196548 -0.294857 -3.121815 42 1 0 -3.551091 2.263765 2.291678 43 1 0 3.085666 -1.329867 3.205432 44 1 0 -2.700983 4.500985 -1.118782 45 1 0 5.107081 -0.948003 2.278423 46 1 0 3.099308 -0.105064 -1.425189 47 1 0 7.242858 -0.253076 1.291490 48 1 0 5.255955 0.591206 -2.432985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432200 0.000000 3 F 8.744747 4.675524 0.000000 4 O 4.599693 4.266825 6.292110 0.000000 5 N 5.063762 3.611008 6.179715 2.931225 0.000000 6 N 2.559876 5.329722 8.710157 3.120263 4.808426 7 N 5.919544 4.733171 6.523279 2.772711 1.349652 8 N 7.145366 4.957202 6.336003 4.777012 2.187727 9 N 9.345068 12.844963 15.782067 9.543286 11.093882 10 C 3.852626 2.893220 5.668381 1.404489 2.473573 11 C 2.830598 3.087575 6.362828 2.390387 3.834752 12 C 3.661143 2.959829 6.377720 2.405058 1.448056 13 C 5.010326 2.369508 4.135143 2.417429 2.905952 14 C 3.915703 4.082210 6.375776 2.817868 5.020243 15 C 1.746860 4.141223 7.831357 3.016986 4.301655 16 C 5.223624 1.350367 3.589060 3.734393 3.464217 17 C 6.250616 3.613331 3.610242 2.744845 3.649490 18 C 2.535148 6.252289 9.967003 4.387655 5.654275 19 C 6.530978 2.332741 2.343158 4.864366 4.502040 20 C 7.396779 4.108291 2.353421 4.133642 4.647062 21 C 5.947142 3.802067 6.062641 4.197459 1.340805 22 C 1.710779 6.002257 10.143561 5.127138 5.863044 23 C 7.490548 3.588086 1.339278 4.990529 4.981791 24 C 3.975620 7.631288 11.125374 5.185216 6.612250 25 C 7.062266 5.361054 6.573878 4.011794 2.088149 26 C 4.699034 8.718178 12.428039 6.550953 7.738467 27 C 4.971077 8.061265 11.068339 4.908664 6.696185 28 C 6.073209 9.993917 13.532492 7.474739 8.759100 29 C 6.288176 9.424392 12.289670 6.080023 7.849865 30 C 6.760690 10.316040 13.474351 7.276384 8.812988 31 C 8.185129 11.706383 14.733754 8.502055 10.051138 32 H 2.767722 2.330237 6.070118 3.303306 4.099544 33 H 3.266392 3.890993 7.434472 2.590109 2.072372 34 H 3.398748 2.307123 6.345616 3.353541 2.058911 35 H 4.380678 4.941744 6.929452 2.530331 5.188865 36 H 4.784764 3.891154 5.439575 3.105849 5.164719 37 H 3.825344 4.588817 7.060830 3.846778 5.932553 38 H 5.197020 4.597348 6.380688 0.976550 2.438137 39 H 6.459231 4.490911 4.495697 2.323565 3.846619 40 H 6.934036 2.570204 2.608089 5.837002 5.205257 41 H 8.352396 5.192163 2.596876 4.754163 5.442370 42 H 5.853722 3.427360 6.088284 4.872455 2.130706 43 H 2.446443 6.812393 11.102969 6.170337 6.684491 44 H 7.996493 6.362405 7.065410 4.605751 3.129430 45 H 4.429579 8.688940 12.663326 7.044595 7.979893 46 H 4.901770 7.444478 10.147031 3.983989 6.043424 47 H 6.772513 10.849954 14.524857 8.512472 9.663589 48 H 7.112028 9.904322 12.411142 6.238446 8.159045 6 7 8 9 10 6 N 0.000000 7 N 5.087843 0.000000 8 N 6.960077 2.252458 0.000000 9 N 7.608665 10.701494 12.701401 0.000000 10 C 3.227992 2.969419 4.485203 10.380943 0.000000 11 C 2.494050 4.447386 5.927548 10.046065 1.559826 12 C 3.582135 2.425456 3.605039 10.432764 1.545767 13 C 4.667216 3.410177 4.380765 11.821432 1.533322 14 C 3.020057 5.376129 7.006361 10.093395 2.549856 15 C 1.298391 4.883762 6.487809 8.867537 2.553304 16 C 5.517347 4.296647 4.654165 12.921075 2.574380 17 C 5.493476 3.690412 4.694082 12.213725 2.546737 18 C 1.376293 5.985277 7.755617 6.861303 4.434550 19 C 6.847073 5.216043 5.195832 14.217043 3.863999 20 C 6.828412 4.715694 5.229344 13.566650 3.841840 21 C 6.054709 2.196986 1.323540 12.287959 3.592320 22 C 2.314064 6.462193 7.937837 7.768221 4.806397 23 C 7.389397 5.365655 5.442728 14.487484 4.329104 24 C 2.452580 6.705382 8.609032 5.391993 5.545539 25 C 6.397718 1.322790 1.352484 11.745499 4.115432 26 C 3.740867 7.883138 9.678501 4.829514 6.832285 27 C 2.829640 6.516582 8.598437 4.832543 5.609044 28 C 4.875320 8.745031 10.608184 3.507645 7.932375 29 C 4.214131 7.530983 9.629021 3.511136 6.902167 30 C 5.069178 8.591602 10.589635 2.591047 7.967366 31 C 6.463621 9.725048 11.729304 1.162604 9.285270 32 H 3.327901 4.959865 6.080725 10.934711 2.142395 33 H 2.967142 2.729565 4.163559 9.458624 2.159507 34 H 4.062761 3.300965 3.917030 11.113647 2.193754 35 H 2.789839 5.285551 7.157002 9.310450 2.827752 36 H 4.058107 5.499567 6.955037 11.058658 2.764740 37 H 3.252884 6.380771 7.966380 10.133525 3.498815 38 H 3.784768 1.920385 4.047909 9.720792 1.932239 39 H 5.266566 3.539449 4.933823 11.512339 2.708816 40 H 7.579123 6.052409 5.751224 15.056390 4.726667 41 H 7.570243 5.291652 5.815271 13.976203 4.711910 42 H 6.406881 3.226206 2.152521 12.895247 4.001534 43 H 3.357969 7.318261 8.677929 7.738015 5.824662 44 H 7.100418 2.102508 2.149513 11.908005 4.949493 45 H 4.103301 8.289855 9.928924 5.630554 7.122043 46 H 2.449949 5.775914 7.937170 5.652707 4.828931 47 H 5.841568 9.693093 11.481447 3.489010 8.910853 48 H 4.843994 7.673021 9.830182 3.495316 7.230865 11 12 13 14 15 11 C 0.000000 12 C 2.543944 0.000000 13 C 2.523718 2.526551 0.000000 14 C 1.529607 3.901607 3.066964 0.000000 15 C 1.504673 2.905482 3.870506 2.486044 0.000000 16 C 3.154840 3.098426 1.395179 3.814444 4.485741 17 C 3.569777 3.635452 1.396163 3.628215 4.915428 18 C 3.671930 4.447748 5.904374 4.275102 2.218454 19 C 4.435047 4.400043 2.450242 4.833653 5.823715 20 C 4.743586 4.800272 2.440981 4.681679 6.168181 21 C 4.894239 2.530972 3.604178 6.108231 5.430829 22 C 3.911220 4.574310 6.187998 4.755745 2.436548 23 C 5.068943 5.082669 2.795875 5.174898 6.525273 24 C 4.937516 5.572251 7.041532 5.326735 3.581944 25 C 5.632886 3.474872 4.211127 6.558272 6.142294 26 C 6.165825 6.708984 8.335916 6.599379 4.726574 27 C 5.219462 5.826325 7.056589 5.373906 4.120740 28 C 7.357618 7.838568 9.440084 7.674497 5.974069 29 C 6.581502 7.095069 8.326931 6.645074 5.505694 30 C 7.541025 8.011900 9.441090 7.698944 6.304519 31 C 8.915299 9.334644 10.740323 9.004599 7.714811 32 H 1.094422 2.813323 2.632853 2.149740 2.107507 33 H 2.798926 1.093063 3.463177 4.148826 2.579027 34 H 2.762760 1.089996 2.830510 4.231000 3.123093 35 H 2.164907 4.183557 3.537691 1.090981 2.743617 36 H 2.170772 4.235452 2.693015 1.093028 3.441038 37 H 2.163137 4.699417 4.008759 1.093043 2.718632 38 H 3.220152 2.408957 2.727597 3.781223 3.745917 39 H 3.761142 3.869130 2.130146 3.644651 4.943180 40 H 5.144809 5.084670 3.426239 5.608621 6.463725 41 H 5.628281 5.707912 3.426244 5.390411 7.026484 42 H 5.084574 2.870977 3.913135 6.384391 5.615837 43 H 4.945620 5.449807 7.189138 5.797310 3.496633 44 H 6.480006 4.457874 5.008779 7.273007 6.978682 45 H 6.350898 6.882505 8.602608 6.904595 4.855755 46 H 4.567859 5.227637 6.211199 4.615907 3.714010 47 H 8.296573 8.740408 10.423929 8.648623 6.870411 48 H 7.045858 7.528713 8.577156 6.975731 6.137233 16 17 18 19 20 16 C 0.000000 17 C 2.371213 0.000000 18 C 6.638673 6.813306 0.000000 19 C 1.384627 2.782718 7.997307 0.000000 20 C 2.758221 1.391209 8.148052 2.424645 0.000000 21 C 3.739292 4.280653 6.826054 4.495117 4.961485 22 C 6.654827 7.289944 1.372927 8.007698 8.556373 23 C 2.367560 2.385242 8.643805 1.386513 1.385615 24 C 7.913744 7.793924 1.469521 9.263928 9.162119 25 C 4.875103 4.312047 7.251039 5.540221 5.037791 26 C 9.125643 9.151708 2.509261 10.490264 10.516650 27 C 8.114631 7.575617 2.480670 9.414627 8.946140 28 C 10.321694 10.146381 3.778010 11.678539 11.523971 29 C 9.435904 8.744381 3.760039 10.718575 10.104161 30 C 10.466108 9.969230 4.270273 11.787618 11.342196 31 C 11.811548 11.186816 5.698701 13.118425 12.549811 32 H 2.736096 3.855119 4.305626 3.966614 4.821543 33 H 4.135401 4.486997 3.626471 5.465998 5.742582 34 H 2.891875 4.124393 4.784436 4.168068 5.118222 35 H 4.548489 3.838810 4.088714 5.566889 4.988238 36 H 3.348936 3.002239 5.341804 4.130314 3.842328 37 H 4.528850 4.630242 4.293959 5.490442 5.573890 38 H 4.015597 2.894848 4.927083 5.069491 4.214547 39 H 3.351850 1.084170 6.605198 3.866825 2.148343 40 H 2.152407 3.866089 8.649065 1.083426 3.410817 41 H 3.842238 2.165476 8.916722 3.400382 1.084101 42 H 3.668893 4.774927 7.100518 4.352396 5.334806 43 H 7.573141 8.328818 2.219466 8.915484 9.582162 44 H 5.761549 4.860489 7.955297 6.321747 5.491119 45 H 9.247887 9.542634 2.742679 10.615398 10.882068 46 H 7.352288 6.616103 2.668175 8.607039 7.974819 47 H 11.252850 11.176362 4.653655 12.618639 12.552807 48 H 9.776190 8.827373 4.627835 11.003783 10.153504 21 22 23 24 25 21 C 0.000000 22 C 6.871274 0.000000 23 C 5.032744 8.845252 0.000000 24 C 7.823184 2.536932 9.797726 0.000000 25 C 2.089436 7.658402 5.587213 7.948611 0.000000 26 C 8.877588 3.025030 11.099145 1.402718 9.077613 27 C 7.977848 3.773296 9.756887 1.402242 7.748173 28 C 9.916050 4.407533 12.203555 2.424108 9.903368 29 C 9.116445 4.954783 10.991235 2.424901 8.695715 30 C 10.028634 5.214457 12.159760 2.800952 9.733529 31 C 11.255901 6.619210 13.429967 4.229401 10.811256 32 H 4.930393 4.211064 4.839809 5.685416 6.023152 33 H 3.203193 3.817661 6.125223 4.654611 3.870676 34 H 2.644871 4.597703 5.108179 6.050145 4.134808 35 H 6.391282 4.865119 5.723586 4.890343 6.512127 36 H 6.126940 5.779733 4.312931 6.390727 6.558607 37 H 6.990164 4.636201 5.929903 5.351554 7.577842 38 H 3.673916 5.658227 5.116704 5.620474 3.136803 39 H 4.669010 7.272655 3.372334 7.416461 4.256240 40 H 5.006788 8.508957 2.162131 9.979497 6.289324 41 H 5.746656 9.428887 2.144567 9.834320 5.502871 42 H 1.081240 6.939816 5.128366 8.212875 3.149183 43 H 7.605977 1.080708 9.816508 2.946411 8.462233 44 H 3.135207 8.477489 6.174538 8.512306 1.081483 45 H 9.036215 2.728539 11.342598 2.164269 9.463170 46 H 7.363121 4.037859 8.851300 2.146363 7.025374 47 H 10.774694 5.067719 13.194124 3.407323 10.822882 48 H 9.437402 5.896648 11.144370 3.408423 8.789403 26 27 28 29 30 26 C 0.000000 27 C 2.414035 0.000000 28 C 1.384404 2.788107 0.000000 29 C 2.789020 1.385343 2.426730 0.000000 30 C 2.411033 2.410381 1.402336 1.401187 0.000000 31 C 3.716565 3.716785 2.451784 2.451561 1.428449 32 H 6.803339 6.139963 8.071296 7.518573 8.388873 33 H 5.737383 4.962351 6.839545 6.201698 7.044120 34 H 7.079232 6.508901 8.299563 7.817494 8.630493 35 H 6.224192 4.682832 7.164824 5.868740 7.016855 36 H 7.681090 6.361538 8.740354 7.601096 8.710035 37 H 6.505069 5.548223 7.602531 6.797927 7.734722 38 H 6.946722 5.275159 7.802890 6.353265 7.548599 39 H 8.803913 7.018800 9.690676 8.095119 9.379724 40 H 11.146921 10.238614 12.384096 11.569942 12.582985 41 H 11.214129 9.487769 12.148502 10.567788 11.858889 42 H 9.198615 8.528696 10.317319 9.723018 10.560578 43 H 2.918040 4.318424 4.252551 5.317982 5.294721 44 H 9.640980 8.161468 10.355335 8.987829 10.059425 45 H 1.084956 3.403731 2.130517 3.873873 3.387910 46 H 3.392604 1.084184 3.872214 2.147155 3.396939 47 H 2.146427 3.872826 1.084730 3.409272 2.158905 48 H 3.873870 2.148035 3.409420 1.084859 2.157726 31 32 33 34 35 31 C 0.000000 32 H 9.788967 0.000000 33 H 8.361711 3.257258 0.000000 34 H 9.992322 2.601744 1.779457 0.000000 35 H 8.258400 3.058626 4.260082 4.741008 0.000000 36 H 9.988936 2.497289 4.715007 4.523512 1.776277 37 H 9.043289 2.474662 4.855813 4.871848 1.774290 38 H 8.716627 4.032033 2.593766 3.460513 3.484096 39 H 10.528554 4.315138 4.524089 4.583543 3.535515 40 H 13.940535 4.491680 6.144075 4.648346 6.437425 41 H 13.003447 5.801390 6.595673 6.118472 5.550040 42 H 11.834044 4.891023 3.587637 2.544651 6.824589 43 H 6.628720 5.144189 4.654763 5.376767 5.922639 44 H 11.040494 6.954729 4.764708 5.187015 7.107195 45 H 4.580297 6.833412 5.929823 7.090851 6.689672 46 H 4.595773 5.574315 4.483308 6.008021 3.824660 47 H 2.674582 8.948178 7.723222 9.135804 8.184562 48 H 2.674331 8.049032 6.698837 8.346472 6.085375 36 37 38 39 40 36 H 0.000000 37 H 1.772594 0.000000 38 H 3.983131 4.816348 0.000000 39 H 3.160950 4.702462 2.408761 0.000000 40 H 4.933499 6.135302 6.047947 4.950160 0.000000 41 H 4.513729 6.281424 4.763814 2.499313 4.299103 42 H 6.390577 7.163977 4.504721 5.338894 4.643578 43 H 6.816362 5.598982 6.650900 8.332645 9.348876 44 H 7.242104 8.323906 3.660634 4.638479 7.105679 45 H 7.991211 6.718052 7.466219 9.306987 11.183040 46 H 5.531135 4.936408 4.371901 6.002848 9.483553 47 H 9.725924 8.516361 8.830486 10.747354 13.286182 48 H 7.847317 7.210589 6.446691 8.072079 11.913033 41 42 43 44 45 41 H 0.000000 42 H 6.209669 0.000000 43 H 10.473794 7.602347 0.000000 44 H 5.765421 4.166422 9.283478 0.000000 45 H 11.651349 9.234693 2.256388 10.109319 0.000000 46 H 8.469698 7.978362 4.789884 7.413025 4.296328 47 H 13.199160 11.128531 4.701585 11.282308 2.453264 48 H 10.512583 10.133309 6.339749 8.962497 4.958698 46 47 48 46 H 0.000000 47 H 4.956940 0.000000 48 H 2.480235 4.304917 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760442 0.0625012 0.0596305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1394571393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= 0.000069 -0.000170 -0.000065 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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2263 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1622 963. Error on total polarization charges = 0.01045 SCF Done: E(RPBE1PBE) = -1793.75085198 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000058535 -0.000007290 0.000082275 2 9 -0.000033445 -0.000000698 -0.000007165 3 9 0.000004009 -0.000002934 -0.000008412 4 8 0.000040517 -0.000095803 -0.000004841 5 7 -0.000028268 -0.000023651 -0.000125382 6 7 -0.000029802 0.000038577 -0.000080736 7 7 0.000027207 -0.000012619 0.000021819 8 7 -0.000144395 0.000094895 0.000045596 9 7 0.000022560 0.000057982 -0.000194368 10 6 -0.000004299 0.000072130 -0.000050947 11 6 -0.000004630 -0.000072672 0.000061558 12 6 0.000044007 -0.000009683 0.000075214 13 6 0.000008235 -0.000030664 0.000067560 14 6 0.000003256 0.000012561 0.000001434 15 6 -0.000028013 0.000000339 -0.000050576 16 6 -0.000025898 0.000001882 -0.000031206 17 6 -0.000041274 -0.000004874 -0.000045258 18 6 0.000045019 -0.000023716 0.000037471 19 6 0.000035018 -0.000012741 0.000050048 20 6 0.000043655 0.000030628 -0.000023245 21 6 0.000039960 0.000071138 0.000032334 22 6 -0.000043427 -0.000012509 -0.000038568 23 6 -0.000026263 0.000003828 0.000015235 24 6 -0.000041063 0.000002413 0.000012685 25 6 0.000044456 -0.000079192 0.000072794 26 6 0.000016267 -0.000017041 0.000070521 27 6 0.000021632 0.000013296 -0.000080687 28 6 0.000122058 -0.000004648 0.000057743 29 6 -0.000056920 0.000009953 -0.000064575 30 6 -0.000083992 0.000041267 -0.000194051 31 6 -0.000003174 -0.000104877 0.000393505 32 1 0.000024253 0.000034501 -0.000041463 33 1 -0.000009377 0.000001732 0.000026959 34 1 0.000005084 0.000017678 -0.000028955 35 1 0.000007509 -0.000012676 -0.000031230 36 1 0.000017748 0.000006904 0.000007758 37 1 -0.000009506 0.000014429 0.000001224 38 1 -0.000016750 0.000023639 0.000009357 39 1 -0.000018692 0.000001278 -0.000009965 40 1 -0.000009452 -0.000003398 0.000006009 41 1 -0.000004572 0.000003951 -0.000014123 42 1 0.000019201 -0.000015111 -0.000025223 43 1 -0.000003544 -0.000014233 0.000009984 44 1 0.000003430 -0.000015869 0.000012866 45 1 0.000017674 0.000021857 -0.000030524 46 1 0.000027395 0.000008479 0.000000891 47 1 -0.000014310 -0.000008502 0.000010647 48 1 -0.000017619 0.000000063 -0.000001987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393505 RMS 0.000056907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368448 RMS 0.000037345 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= -7.44D-07 DEPred=-1.50D-06 R= 4.97D-01 Trust test= 4.97D-01 RLast= 1.71D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00164 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 --- 0.02636 0.02890 0.03857 0.04771 0.04888 Eigenvalues --- 0.05268 0.05460 0.05617 0.05697 0.05836 Eigenvalues --- 0.06536 0.07019 0.07799 0.09337 0.12774 Eigenvalues --- 0.14231 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 0.16162 0.16962 Eigenvalues --- 0.17438 0.18709 0.19372 0.21840 0.22251 Eigenvalues --- 0.22502 0.23077 0.23302 0.23640 0.24098 Eigenvalues --- 0.24193 0.24503 0.24705 0.24933 0.24990 Eigenvalues --- 0.25000 0.25066 0.25154 0.25783 0.25877 Eigenvalues --- 0.27105 0.27717 0.29042 0.29457 0.29964 Eigenvalues --- 0.31261 0.31942 0.33317 0.33623 0.34432 Eigenvalues --- 0.34444 0.34489 0.34620 0.34802 0.35148 Eigenvalues --- 0.35377 0.35398 0.35408 0.35480 0.35483 Eigenvalues --- 0.35568 0.35642 0.35800 0.35858 0.35983 Eigenvalues --- 0.36517 0.40048 0.41314 0.41720 0.42364 Eigenvalues --- 0.42936 0.42998 0.44950 0.45822 0.46322 Eigenvalues --- 0.46743 0.46837 0.47375 0.47619 0.47755 Eigenvalues --- 0.47935 0.48188 0.48716 0.50412 0.52665 Eigenvalues --- 0.52785 0.53699 0.55775 0.56763 0.60488 Eigenvalues --- 0.62725 0.65492 1.27026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.49348753D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76171 0.71049 -0.06346 -0.16489 -0.13822 RFO-DIIS coefs: -0.01753 -0.03867 -0.04943 Iteration 1 RMS(Cart)= 0.00268681 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000367 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 3.30109 0.00007 -0.00038 0.00028 -0.00010 3.30099 R2 3.23290 -0.00005 0.00015 -0.00017 -0.00002 3.23288 R3 2.55182 -0.00002 -0.00005 -0.00001 -0.00006 2.55176 R4 2.53087 -0.00000 0.00006 -0.00002 0.00004 2.53091 R5 2.65410 -0.00002 0.00018 -0.00013 0.00005 2.65415 R6 1.84541 0.00002 0.00007 -0.00001 0.00006 1.84547 R7 2.55047 -0.00009 0.00013 -0.00018 -0.00004 2.55043 R8 2.73643 0.00004 0.00021 -0.00012 0.00009 2.73652 R9 2.53376 0.00006 -0.00016 0.00015 -0.00001 2.53375 R10 2.45360 0.00005 -0.00003 0.00009 0.00006 2.45366 R11 2.60082 0.00007 -0.00021 0.00022 0.00001 2.60083 R12 2.49971 0.00001 0.00002 -0.00003 -0.00000 2.49971 R13 2.50113 0.00001 0.00006 -0.00005 0.00001 2.50114 R14 2.55582 0.00005 -0.00021 0.00021 -0.00001 2.55582 R15 2.19700 0.00011 -0.00009 0.00011 0.00001 2.19702 R16 2.94764 0.00003 -0.00023 0.00025 0.00002 2.94766 R17 2.92108 0.00008 -0.00009 0.00013 0.00004 2.92111 R18 2.89756 0.00007 -0.00044 0.00055 0.00011 2.89767 R19 2.89054 -0.00000 -0.00016 0.00017 0.00001 2.89055 R20 2.84342 -0.00000 0.00003 -0.00001 0.00003 2.84345 R21 2.06816 -0.00006 0.00021 -0.00027 -0.00006 2.06810 R22 2.06559 -0.00001 0.00001 -0.00001 0.00001 2.06560 R23 2.05979 -0.00003 0.00015 -0.00017 -0.00002 2.05977 R24 2.63651 0.00003 -0.00007 0.00017 0.00010 2.63660 R25 2.63837 0.00008 -0.00027 0.00027 -0.00000 2.63836 R26 2.06165 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 2.62900 -0.00003 0.00011 -0.00008 0.00003 2.62903 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 2.65075 0.00007 -0.00013 0.00018 0.00005 2.65080 R41 2.64985 0.00008 -0.00030 0.00037 0.00007 2.64992 R42 2.04371 -0.00002 0.00005 -0.00006 -0.00001 2.04370 R43 2.61615 -0.00000 0.00002 -0.00005 -0.00004 2.61611 R44 2.05027 -0.00003 0.00009 -0.00010 -0.00001 2.05026 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 2.65003 0.00005 -0.00019 0.00025 0.00006 2.65009 R48 2.04984 -0.00000 0.00000 0.00000 0.00001 2.04985 R49 2.64786 0.00006 -0.00015 0.00017 0.00002 2.64788 R50 2.05009 -0.00000 -0.00002 0.00003 0.00001 2.05010 R51 2.69938 -0.00008 0.00022 -0.00027 -0.00005 2.69933 A1 1.56385 -0.00001 0.00005 -0.00002 0.00003 1.56388 A2 1.86952 -0.00003 0.00010 -0.00044 -0.00035 1.86918 A3 2.09736 0.00005 0.00034 -0.00021 0.00013 2.09749 A4 1.91093 0.00000 -0.00029 0.00034 0.00005 1.91099 A5 2.27404 -0.00005 -0.00001 -0.00012 -0.00013 2.27391 A6 1.95559 -0.00004 0.00008 -0.00011 -0.00003 1.95555 A7 1.79361 -0.00004 0.00046 -0.00056 -0.00010 1.79352 A8 1.79179 -0.00012 0.00040 -0.00050 -0.00010 1.79169 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 1.93155 -0.00001 0.00012 -0.00003 0.00009 1.93163 A12 1.91984 -0.00003 0.00040 -0.00029 0.00011 1.91995 A13 1.90854 0.00003 -0.00048 0.00058 0.00011 1.90864 A14 1.92474 0.00000 -0.00033 0.00039 0.00006 1.92480 A15 1.94157 0.00002 -0.00034 0.00033 -0.00001 1.94156 A16 1.96948 -0.00000 0.00019 -0.00021 -0.00002 1.96947 A17 1.85552 -0.00001 0.00024 -0.00021 0.00003 1.85555 A18 1.92040 -0.00002 0.00020 -0.00014 0.00006 1.92046 A19 1.90048 0.00000 -0.00019 0.00017 -0.00002 1.90047 A20 1.87286 0.00002 -0.00011 0.00006 -0.00005 1.87281 A21 1.94402 0.00009 0.00024 -0.00021 0.00004 1.94406 A22 1.89322 -0.00002 0.00019 -0.00013 0.00007 1.89328 A23 1.87786 -0.00004 -0.00017 0.00000 -0.00017 1.87769 A24 1.89588 -0.00001 -0.00011 0.00021 0.00010 1.89598 A25 1.94606 -0.00002 -0.00018 0.00018 -0.00001 1.94605 A26 1.90588 0.00001 0.00004 -0.00007 -0.00002 1.90585 A27 2.14664 0.00006 -0.00048 0.00045 -0.00003 2.14661 A28 2.10651 -0.00003 0.00026 -0.00022 0.00004 2.10655 A29 2.03003 -0.00003 0.00022 -0.00023 -0.00001 2.03002 A30 1.92477 0.00004 -0.00029 0.00042 0.00012 1.92489 A31 1.93077 -0.00001 -0.00004 -0.00002 -0.00006 1.93071 A32 1.92020 -0.00002 0.00014 -0.00017 -0.00003 1.92016 A33 1.89964 -0.00001 0.00003 -0.00005 -0.00002 1.89962 A34 1.89650 -0.00001 0.00007 -0.00007 0.00000 1.89650 A35 1.89123 0.00001 0.00010 -0.00012 -0.00001 1.89122 A36 1.98259 0.00001 0.00001 0.00000 0.00002 1.98260 A37 2.10946 -0.00000 0.00004 -0.00002 0.00002 2.10947 A38 2.19084 -0.00001 -0.00004 0.00001 -0.00003 2.19081 A39 2.08235 0.00003 -0.00019 0.00025 0.00006 2.08240 A40 2.04302 -0.00005 0.00034 -0.00038 -0.00003 2.04299 A41 2.15781 0.00002 -0.00015 0.00013 -0.00002 2.15779 A42 2.13388 0.00002 -0.00012 0.00014 0.00002 2.13391 A43 2.05634 0.00001 0.00001 0.00006 0.00008 2.05641 A44 2.09293 -0.00003 0.00010 -0.00020 -0.00010 2.09283 A45 2.00091 0.00000 -0.00002 0.00002 0.00001 2.00092 A46 2.07706 0.00005 -0.00022 0.00031 0.00009 2.07715 A47 2.20520 -0.00005 0.00024 -0.00033 -0.00009 2.20511 A48 2.04865 -0.00000 0.00002 -0.00002 -0.00000 2.04865 A49 2.11052 0.00000 -0.00001 0.00003 0.00002 2.11054 A50 2.12401 -0.00000 -0.00000 -0.00001 -0.00002 2.12400 A51 2.06655 -0.00001 0.00001 -0.00005 -0.00003 2.06652 A52 2.12154 0.00000 -0.00004 0.00002 -0.00001 2.12152 A53 2.09509 0.00000 0.00002 0.00002 0.00005 2.09514 A54 1.92669 0.00006 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2.10996 A73 2.07357 0.00002 -0.00013 0.00018 0.00005 2.07362 A74 2.09966 -0.00002 0.00016 -0.00022 -0.00006 2.09960 A75 2.09100 -0.00004 0.00018 -0.00021 -0.00003 2.09096 A76 2.09910 0.00000 0.00010 -0.00014 -0.00003 2.09907 A77 2.09308 0.00004 -0.00028 0.00035 0.00007 2.09315 A78 2.09033 -0.00004 0.00027 -0.00031 -0.00005 2.09028 A79 2.10019 0.00000 -0.00003 -0.00000 -0.00003 2.10016 A80 2.09267 0.00004 -0.00024 0.00032 0.00008 2.09274 A81 2.09269 0.00007 -0.00036 0.00042 0.00006 2.09276 A82 2.09470 -0.00011 0.00015 -0.00022 -0.00008 2.09463 A83 2.09579 0.00004 0.00021 -0.00020 0.00001 2.09580 A84 3.13736 0.00037 0.00217 0.00160 0.00376 3.14113 A85 3.14102 0.00002 0.00023 -0.00012 0.00011 3.14113 D1 0.00664 -0.00000 -0.00002 0.00001 -0.00000 0.00664 D2 3.12327 -0.00000 0.00045 -0.00037 0.00008 3.12335 D3 -0.00443 0.00000 0.00028 -0.00034 -0.00006 -0.00449 D4 3.13219 0.00000 0.00021 0.00005 0.00026 3.13245 D5 -2.80931 0.00001 -0.00289 0.00118 -0.00172 -2.81103 D6 -0.72901 -0.00002 -0.00225 0.00045 -0.00179 -0.73081 D7 1.39200 0.00000 -0.00247 0.00071 -0.00175 1.39025 D8 3.10237 0.00001 0.00054 0.00025 0.00079 3.10315 D9 0.00069 -0.00001 -0.00024 -0.00006 -0.00030 0.00039 D10 -0.98691 -0.00002 0.00177 -0.00011 0.00167 -0.98525 D11 1.09879 0.00001 0.00191 -0.00006 0.00185 1.10064 D12 -3.12470 -0.00002 0.00197 -0.00020 0.00177 -3.12293 D13 2.10534 0.00001 0.00273 0.00028 0.00302 2.10835 D14 -2.09214 0.00004 0.00286 0.00034 0.00320 -2.08895 D15 -0.03245 0.00001 0.00292 0.00019 0.00312 -0.02933 D16 -0.00607 0.00002 0.00039 -0.00005 0.00034 -0.00574 D17 -3.13944 0.00000 -0.00001 0.00012 0.00011 -3.13932 D18 -3.10241 -0.00001 -0.00051 -0.00040 -0.00090 -3.10332 D19 0.04741 -0.00002 -0.00090 -0.00022 -0.00113 0.04628 D20 -0.00684 0.00000 -0.00026 0.00033 0.00006 -0.00678 D21 -3.12211 0.00001 -0.00075 0.00073 -0.00002 -3.12213 D22 0.00337 -0.00000 0.00050 -0.00061 -0.00011 0.00325 D23 -3.13422 -0.00000 -0.00004 -0.00016 -0.00021 -3.13443 D24 0.00494 -0.00000 0.00003 0.00015 0.00018 0.00512 D25 3.14145 0.00001 0.00004 0.00017 0.00021 -3.14153 D26 0.00842 -0.00002 -0.00034 0.00013 -0.00021 0.00821 D27 3.14139 -0.00000 0.00008 -0.00005 0.00002 3.14141 D28 -0.00845 0.00001 0.00020 -0.00018 0.00001 -0.00843 D29 3.13834 0.00000 0.00018 -0.00020 -0.00001 3.13833 D30 -0.92272 0.00001 -0.00068 -0.00020 -0.00087 -0.92359 D31 1.24552 -0.00000 -0.00054 -0.00028 -0.00082 1.24470 D32 -2.98928 0.00001 -0.00041 -0.00045 -0.00086 -2.99014 D33 -2.99317 -0.00001 -0.00118 0.00055 -0.00063 -2.99380 D34 -0.82493 -0.00002 -0.00104 0.00047 -0.00058 -0.82551 D35 1.22346 -0.00001 -0.00092 0.00030 -0.00062 1.22283 D36 1.17384 -0.00001 -0.00073 -0.00012 -0.00085 1.17299 D37 -2.94110 -0.00002 -0.00059 -0.00020 -0.00079 -2.94189 D38 -0.89272 -0.00001 -0.00046 -0.00037 -0.00084 -0.89356 D39 1.16665 0.00003 0.00044 0.00023 0.00067 1.16731 D40 -0.91747 0.00001 0.00013 0.00037 0.00050 -0.91697 D41 -3.01851 0.00002 0.00026 0.00021 0.00047 -3.01804 D42 -3.06494 -0.00000 0.00093 -0.00056 0.00037 -3.06457 D43 1.13413 -0.00003 0.00062 -0.00042 0.00020 1.13433 D44 -0.96691 -0.00001 0.00075 -0.00058 0.00017 -0.96674 D45 -0.95849 0.00001 0.00039 0.00022 0.00061 -0.95788 D46 -3.04261 -0.00001 0.00007 0.00037 0.00044 -3.04217 D47 1.13953 0.00000 0.00021 0.00021 0.00042 1.13995 D48 -3.09492 -0.00002 -0.00014 0.00027 0.00013 -3.09479 D49 0.05092 -0.00003 0.00032 -0.00031 0.00001 0.05093 D50 1.12734 0.00001 -0.00008 0.00038 0.00030 1.12763 D51 -2.01001 0.00001 0.00038 -0.00020 0.00018 -2.00983 D52 -0.98586 0.00003 -0.00006 0.00011 0.00005 -0.98581 D53 2.15997 0.00003 0.00040 -0.00047 -0.00006 2.15991 D54 1.12605 0.00000 0.00013 0.00018 0.00031 1.12635 D55 -0.97639 -0.00001 0.00031 -0.00002 0.00029 -0.97610 D56 -3.06540 0.00001 0.00012 0.00025 0.00037 -3.06503 D57 -1.06970 0.00001 -0.00001 0.00031 0.00029 -1.06941 D58 3.11104 -0.00000 0.00016 0.00011 0.00027 3.11132 D59 1.02204 0.00001 -0.00003 0.00038 0.00035 1.02239 D60 -3.11784 -0.00000 0.00012 0.00021 0.00032 -3.11751 D61 1.06291 -0.00001 0.00029 0.00001 0.00031 1.06321 D62 -1.02610 0.00000 0.00010 0.00028 0.00038 -1.02572 D63 1.92367 -0.00000 -0.00142 0.00021 -0.00120 1.92247 D64 -1.24603 -0.00001 -0.00089 -0.00021 -0.00111 -1.24714 D65 -2.17970 0.00000 -0.00157 0.00039 -0.00118 -2.18088 D66 0.93378 -0.00000 -0.00105 -0.00004 -0.00109 0.93269 D67 -0.11447 0.00000 -0.00175 0.00055 -0.00120 -0.11567 D68 2.99901 0.00000 -0.00123 0.00012 -0.00110 2.99791 D69 -0.00140 0.00000 -0.00019 0.00003 -0.00016 -0.00156 D70 3.14098 0.00000 0.00008 -0.00023 -0.00015 3.14083 D71 3.13612 0.00000 -0.00063 0.00059 -0.00004 3.13607 D72 -0.00469 0.00000 -0.00037 0.00033 -0.00004 -0.00473 D73 3.14134 0.00000 -0.00015 0.00029 0.00014 3.14148 D74 0.00812 0.00000 -0.00008 0.00022 0.00015 0.00827 D75 0.00372 0.00000 0.00029 -0.00026 0.00003 0.00375 D76 -3.12949 0.00000 0.00036 -0.00032 0.00004 -3.12946 D77 -3.13862 -0.00001 0.00044 -0.00042 0.00002 -3.13860 D78 0.00295 -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 -3.14087 0.00000 -0.00015 0.00017 0.00002 -3.14085 D83 3.13264 -0.00000 -0.00010 0.00009 -0.00001 3.13264 D84 -0.00782 0.00000 -0.00022 0.00023 0.00001 -0.00782 D85 0.00168 0.00000 -0.00050 0.00061 0.00011 0.00179 D86 -3.13441 -0.00000 -0.00042 0.00017 -0.00024 -3.13465 D87 3.13892 0.00000 0.00009 0.00013 0.00021 3.13913 D88 0.00283 -0.00000 0.00017 -0.00031 -0.00014 0.00269 D89 -3.04055 -0.00002 -0.00162 -0.00080 -0.00242 -3.04297 D90 0.10158 -0.00002 -0.00155 -0.00088 -0.00243 0.09916 D91 0.10557 -0.00002 -0.00223 -0.00030 -0.00253 0.10304 D92 -3.03548 -0.00002 -0.00216 -0.00038 -0.00253 -3.03802 D93 -3.14141 -0.00000 0.00012 -0.00014 -0.00002 -3.14142 D94 0.00147 0.00000 0.00011 -0.00009 0.00003 0.00149 D95 0.00021 -0.00001 0.00027 -0.00026 0.00001 0.00021 D96 -3.14011 -0.00000 0.00026 -0.00021 0.00005 -3.14006 D97 3.14056 0.00001 -0.00019 0.00020 0.00001 3.14057 D98 -0.00233 0.00000 -0.00019 0.00015 -0.00003 -0.00236 D99 -0.00214 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 -3.13642 D102 0.01286 -0.00001 -0.00002 -0.00027 -0.00030 0.01256 D103 0.00476 -0.00000 -0.00007 -0.00006 -0.00012 0.00464 D104 -3.12927 -0.00001 -0.00010 -0.00019 -0.00029 -3.12956 D105 3.13735 0.00000 -0.00005 0.00015 0.00010 3.13745 D106 -0.00228 0.00000 -0.00004 0.00012 0.00008 -0.00220 D107 -0.00371 0.00000 0.00002 0.00008 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 3.13159 0.00000 0.00010 0.00014 0.00025 3.13183 D112 -0.00632 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 3.13717 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 0.000368 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.015364 0.000006 NO RMS Displacement 0.002687 0.000004 NO Predicted change in Energy=-1.331942D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751236 -1.693714 2.572858 2 9 0 -3.564413 -1.119477 1.736384 3 9 0 -6.998141 -1.098207 -1.436797 4 8 0 -0.861754 0.281777 -1.253445 5 7 0 -2.130446 2.035574 0.723577 6 7 0 1.549872 -1.022886 0.235105 7 7 0 -1.827272 2.733603 -0.391025 8 7 0 -3.510930 3.732776 0.722932 9 7 0 8.648641 0.937726 -1.674486 10 6 0 -1.553010 -0.211405 -0.134698 11 6 0 -0.884913 -1.562531 0.266787 12 6 0 -1.430336 0.804129 1.024224 13 6 0 -3.028388 -0.455022 -0.474050 14 6 0 -0.803651 -2.516626 -0.926033 15 6 0 0.479013 -1.381448 0.875883 16 6 0 -3.961822 -0.893145 0.465854 17 6 0 -3.505424 -0.247331 -1.769645 18 6 0 2.650668 -0.966925 1.059309 19 6 0 -5.296841 -1.116477 0.174313 20 6 0 -4.836878 -0.458236 -2.113523 21 6 0 -3.136040 2.641462 1.371209 22 6 0 2.403181 -1.298775 2.368345 23 6 0 -5.711436 -0.889666 -1.129194 24 6 0 3.946129 -0.567395 0.492112 25 6 0 -2.685129 3.739590 -0.348147 26 6 0 5.126053 -0.602904 1.249881 27 6 0 4.012710 -0.137497 -0.840983 28 6 0 6.335805 -0.216557 0.698740 29 6 0 5.217619 0.250426 -1.403875 30 6 0 6.388381 0.213915 -0.634887 31 6 0 7.634351 0.612783 -1.208342 32 1 0 -1.527210 -2.007338 1.033139 33 1 0 -0.372732 1.035025 1.175733 34 1 0 -1.846493 0.406275 1.949748 35 1 0 -0.147953 -2.105750 -1.695110 36 1 0 -1.794798 -2.679161 -1.357195 37 1 0 -0.404814 -3.482654 -0.605962 38 1 0 -1.062179 1.235435 -1.317301 39 1 0 -2.798299 0.082233 -2.522496 40 1 0 -5.984805 -1.455171 0.939701 41 1 0 -5.194822 -0.293964 -3.123562 42 1 0 -3.549965 2.264087 2.296044 43 1 0 3.085886 -1.327662 3.205612 44 1 0 -2.705793 4.500689 -1.116193 45 1 0 5.106424 -0.941718 2.280383 46 1 0 3.101356 -0.111336 -1.427644 47 1 0 7.242588 -0.248787 1.293172 48 1 0 5.258370 0.583075 -2.435679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433313 0.000000 3 F 8.745560 4.675470 0.000000 4 O 4.598359 4.266961 6.292315 0.000000 5 N 5.062758 3.610594 6.179180 2.931553 0.000000 6 N 2.559867 5.330954 8.710307 3.119914 4.810148 7 N 5.918991 4.731781 6.520299 2.772624 1.349629 8 N 7.143884 4.957248 6.337466 4.778451 2.187746 9 N 9.345235 12.846198 15.780473 9.542283 11.097058 10 C 3.851967 2.893317 5.668451 1.404514 2.473658 11 C 2.830575 3.087997 6.363125 2.390213 3.834889 12 C 3.660157 2.960019 6.377771 2.404978 1.448102 13 C 5.010346 2.369565 4.135156 2.417568 2.905801 14 C 3.916261 4.081947 6.375304 2.818090 5.020371 15 C 1.746809 4.142268 7.831766 3.016291 4.302152 16 C 5.224299 1.350335 3.589062 3.734549 3.463777 17 C 6.250481 3.613358 3.610243 2.745070 3.649435 18 C 2.535131 6.253713 9.967311 4.386934 5.655684 19 C 6.531881 2.332677 2.343166 4.864525 4.501464 20 C 7.396999 4.108307 2.353419 4.133880 4.646827 21 C 5.945471 3.802830 6.065134 4.198726 1.340801 22 C 1.710767 6.003641 10.144171 5.125945 5.863183 23 C 7.491183 3.588044 1.339299 4.990704 4.981293 24 C 3.975606 7.632905 11.125624 5.184959 6.614665 25 C 7.061280 5.359939 6.572026 4.012572 2.088046 26 C 4.698846 8.719387 12.428179 6.550048 7.739207 27 C 4.971251 8.063491 11.068731 4.909818 6.701376 28 C 6.073032 9.995312 13.532625 7.474237 8.760714 29 C 6.288296 9.426661 12.290024 6.081314 7.855371 30 C 6.760627 10.317895 13.474558 7.276790 8.816704 31 C 8.185027 11.708307 14.733958 8.502670 10.055243 32 H 2.767745 2.330890 6.071095 3.303232 4.099373 33 H 3.265162 3.891405 7.434516 2.589871 2.072462 34 H 3.398002 2.307530 6.345993 3.353455 2.058820 35 H 4.381081 4.941668 6.928705 2.530783 5.189498 36 H 4.785260 3.890293 5.438800 3.106202 5.164398 37 H 3.826442 4.588491 7.060300 3.846942 5.932649 38 H 5.196318 4.596931 6.379327 0.976581 2.438565 39 H 6.458779 4.491001 4.495648 2.323901 3.846890 40 H 6.935299 2.570155 2.608067 5.837168 5.204623 41 H 8.352492 5.192184 2.596910 4.754397 5.442208 42 H 5.851594 3.429568 6.093360 4.873900 2.130705 43 H 2.446418 6.813842 11.103703 6.169064 6.684458 44 H 7.995672 6.360872 7.062201 4.606359 3.129308 45 H 4.429300 8.689704 12.663429 7.043013 7.978734 46 H 4.902143 7.447140 10.147603 3.986368 6.050515 47 H 6.772227 10.851074 14.524897 8.511587 9.664187 48 H 7.112206 9.906881 12.411549 6.240543 8.166104 6 7 8 9 10 6 N 0.000000 7 N 5.090025 0.000000 8 N 6.961753 2.252543 0.000000 9 N 7.608093 10.705943 12.704924 0.000000 10 C 3.228487 2.968837 4.486150 10.380999 0.000000 11 C 2.494072 4.447193 5.928264 10.045322 1.559835 12 C 3.583620 2.425564 3.605082 10.434878 1.545787 13 C 4.667529 3.408358 4.382153 11.820906 1.533378 14 C 3.019697 5.375773 7.007387 10.091510 2.549862 15 C 1.298423 4.884430 6.488322 8.867118 2.553310 16 C 5.518047 4.294630 4.654947 12.921181 2.574453 17 C 5.493316 3.688191 4.696192 12.212073 2.546814 18 C 1.376298 5.987430 7.756650 6.861270 4.434790 19 C 6.847622 5.213505 5.196702 14.216691 3.864054 20 C 6.828283 4.713020 5.231462 13.564685 3.841935 21 C 6.056067 2.197005 1.323545 12.290553 3.593409 22 C 2.314080 6.463044 7.937291 7.768667 4.806147 23 C 7.389563 5.362807 5.444223 14.486149 4.329153 24 C 2.452667 6.708851 8.611183 5.391953 5.546183 25 C 6.399734 1.322787 1.352481 11.750062 4.115533 26 C 3.741019 7.885022 9.678494 4.830538 6.832291 27 C 2.829744 6.523118 8.604068 4.831428 5.610841 28 C 4.875478 8.747963 10.609241 3.509101 7.932720 29 C 4.214255 7.538071 9.635228 3.509634 6.904021 30 C 5.069293 8.596816 10.593507 2.591032 7.968486 31 C 6.463733 9.730786 11.733774 1.162611 9.286528 32 H 3.327827 4.959315 6.081142 10.934010 2.142401 33 H 2.969207 2.730491 4.163072 9.461417 2.159600 34 H 4.064209 3.300916 3.916763 11.115996 2.193758 35 H 2.789432 5.285838 7.158556 9.308235 2.828005 36 H 4.057768 5.498414 6.955931 11.056580 2.764558 37 H 3.252483 6.380551 7.967204 10.131464 3.498788 38 H 3.785866 1.920381 4.049154 9.721947 1.932048 39 H 5.266141 3.537771 4.936305 11.510145 2.708975 40 H 7.579887 6.049937 5.751682 15.056484 4.726743 41 H 7.569866 5.288980 5.817701 13.973488 4.711998 42 H 6.407807 3.226214 2.152499 12.896912 4.003048 43 H 3.357996 7.319071 8.676964 7.738966 5.824350 44 H 7.102575 2.102441 2.149492 11.913420 4.949351 45 H 4.103513 8.289786 9.926497 5.632104 7.121379 46 H 2.450054 5.784430 7.945093 5.651003 4.831651 47 H 5.841726 9.695027 11.481122 3.491675 8.910822 48 H 4.844085 7.681908 9.838600 3.492725 7.233299 11 12 13 14 15 11 C 0.000000 12 C 2.544067 0.000000 13 C 2.523866 2.526669 0.000000 14 C 1.529615 3.901750 3.066586 0.000000 15 C 1.504687 2.905919 3.870716 2.486113 0.000000 16 C 3.155166 3.098538 1.395231 3.814064 4.486377 17 C 3.569858 3.635555 1.396161 3.627803 4.915361 18 C 3.671943 4.448871 5.904651 4.274983 2.218459 19 C 4.435384 4.400107 2.450261 4.833212 5.824337 20 C 4.743772 4.800370 2.441008 4.681241 6.168271 21 C 4.894985 2.530932 3.606214 6.109274 5.431184 22 C 3.911224 4.574355 6.188139 4.756034 2.436535 23 C 5.069205 5.082712 2.795867 5.174420 6.525629 24 C 4.937614 5.574101 7.042016 5.326448 3.582019 25 C 5.633064 3.474887 4.210517 6.558518 6.142888 26 C 6.165960 6.709463 8.335988 6.599873 4.726625 27 C 5.219635 5.830301 7.057798 5.372599 4.120929 28 C 7.357785 7.839686 9.440360 7.674766 5.974141 29 C 6.581703 7.099124 8.328196 6.643839 5.505878 30 C 7.541192 8.014570 9.441868 7.698438 6.304620 31 C 8.915484 9.337533 10.741201 9.004042 7.714909 32 H 1.094391 2.813150 2.633408 2.149713 2.107462 33 H 2.799252 1.093066 3.463312 4.149378 2.579675 34 H 2.762823 1.089985 2.830813 4.230956 3.123639 35 H 2.165003 4.184099 3.537343 1.090981 2.743666 36 H 2.170731 4.235245 2.692301 1.093019 3.441063 37 H 2.163113 4.699544 4.008378 1.093035 2.718838 38 H 3.220151 2.409213 2.726664 3.781255 3.746118 39 H 3.761170 3.869326 2.130191 3.644363 4.942885 40 H 5.145215 5.084759 3.426280 5.608209 6.464554 41 H 5.628415 5.708003 3.426265 5.389967 7.026421 42 H 5.085606 2.870858 3.916505 6.385862 5.615999 43 H 4.945614 5.449702 7.189280 5.797639 3.496615 44 H 6.480037 4.457884 5.007543 7.273034 6.979319 45 H 6.351071 6.881508 8.602264 6.905826 4.855813 46 H 4.568086 5.233161 6.212988 4.613688 3.714311 47 H 8.296726 8.740743 10.423941 8.649273 6.870444 48 H 7.046054 7.533830 8.578811 6.973900 6.137430 16 17 18 19 20 16 C 0.000000 17 C 2.371251 0.000000 18 C 6.639477 6.813095 0.000000 19 C 1.384612 2.782725 7.998030 0.000000 20 C 2.758270 1.391223 8.147942 2.424673 0.000000 21 C 3.740993 4.283285 6.826691 4.497079 4.964306 22 C 6.655620 7.289726 1.372934 8.008580 8.556407 23 C 2.367560 2.385217 8.644090 1.386529 1.385600 24 C 7.914701 7.793820 1.469543 9.264718 9.162012 25 C 4.873887 4.311506 7.252788 5.538537 5.036697 26 C 9.126248 9.151303 2.509255 10.490821 10.516339 27 C 8.116156 7.576068 2.480770 9.415783 8.946364 28 C 10.322457 10.146115 3.778002 11.679184 11.523717 29 C 9.437466 8.744885 3.760114 10.719747 10.104390 30 C 10.467278 9.969343 4.270268 11.788518 11.342159 31 C 11.812789 11.187021 5.698668 13.119368 12.549820 32 H 2.736892 3.855717 4.305555 3.967536 4.822354 33 H 4.135617 4.487031 3.627989 5.466137 5.742615 34 H 2.892240 4.124698 4.785709 4.168435 5.118589 35 H 4.548162 3.838214 4.088524 5.566368 4.987523 36 H 3.348038 3.001692 5.341667 4.129384 3.841717 37 H 4.528427 4.629822 4.293949 5.489950 5.573422 38 H 4.014775 2.893554 4.927869 5.068408 4.213175 39 H 3.351922 1.084169 6.604642 3.866832 2.148294 40 H 2.152409 3.866104 8.650092 1.083433 3.410834 41 H 3.842293 2.165487 8.916333 3.400428 1.084107 42 H 3.672510 4.779019 7.100478 4.356779 5.339613 43 H 7.573986 8.328605 2.219496 8.916473 9.582238 44 H 5.759681 4.859023 7.957341 6.319137 5.488819 45 H 9.248133 9.541951 2.742699 10.615743 10.881609 46 H 7.354254 6.617024 2.668350 8.608501 7.975358 47 H 11.253375 11.175894 4.653617 12.619113 12.552408 48 H 9.778040 8.828208 4.627911 11.005136 10.153923 21 22 23 24 25 21 C 0.000000 22 C 6.870423 0.000000 23 C 5.035230 8.845742 0.000000 24 C 7.824749 2.536899 9.798013 0.000000 25 C 2.089352 7.658678 5.585569 7.951713 0.000000 26 C 8.877094 3.024769 11.099251 1.402745 9.078849 27 C 7.982545 3.773451 9.757450 1.402279 7.754723 28 C 9.916467 4.407301 12.203705 2.424115 9.905771 29 C 9.121500 4.954869 10.991792 2.424930 8.703002 30 C 10.031550 5.214350 12.160090 2.800922 9.738643 31 C 11.259261 6.619054 13.430326 4.229343 10.817048 32 H 4.930919 4.211034 4.840725 5.685383 6.022949 33 H 3.202299 3.817675 6.125265 4.657001 3.870924 34 H 2.644560 4.598060 5.108535 6.052042 4.134564 35 H 6.392730 4.865302 5.722889 4.889988 6.513031 36 H 6.127981 5.779978 4.312115 6.390441 6.558295 37 H 6.990965 4.636882 5.929384 5.351188 7.578068 38 H 3.675037 5.658173 5.115371 5.622039 3.137518 39 H 4.671687 7.272063 3.372275 7.416009 4.256391 40 H 5.008399 8.510218 2.162141 9.980578 6.287445 41 H 5.749632 9.428698 2.144587 9.833863 5.501913 42 H 1.081233 6.938239 5.133260 8.213580 3.149095 43 H 7.604692 1.080711 9.817090 2.946372 8.462320 44 H 3.135124 8.478054 6.171708 8.515879 1.081477 45 H 9.033493 2.728140 11.342576 2.164328 9.462141 46 H 7.369979 4.038192 8.852128 2.146414 7.034085 47 H 10.773836 5.067379 13.194140 3.407323 10.824077 48 H 9.444336 5.896788 11.145067 3.408448 8.798895 26 27 28 29 30 26 C 0.000000 27 C 2.414093 0.000000 28 C 1.384384 2.788148 0.000000 29 C 2.789082 1.385329 2.426810 0.000000 30 C 2.411020 2.410348 1.402367 1.401200 0.000000 31 C 3.716492 3.716740 2.451732 2.451557 1.428421 32 H 6.803331 6.139979 8.071290 7.518593 8.388853 33 H 5.738026 4.967299 6.840939 6.206609 7.047355 34 H 7.079876 6.512613 8.300779 7.821301 8.633104 35 H 6.224681 4.681310 7.165102 5.867345 7.016308 36 H 7.681527 6.360320 8.740594 7.599911 8.709537 37 H 6.505967 5.546155 7.602998 6.795904 7.733884 38 H 6.947238 5.278855 7.804029 6.357169 7.551161 39 H 8.803158 7.018947 9.690072 8.095341 9.379526 40 H 11.147813 10.239991 12.385058 11.571332 12.584153 41 H 11.213514 9.487534 12.147895 10.567526 11.858417 42 H 9.197139 8.532444 10.316657 9.727012 10.562399 43 H 2.917608 4.318614 4.252168 5.318084 5.294560 44 H 9.642757 8.168647 10.358421 8.995996 10.065390 45 H 1.084949 3.403808 2.130452 3.873929 3.387875 46 H 3.392665 1.084168 3.872239 2.147092 3.396878 47 H 2.146391 3.872870 1.084733 3.409367 2.158976 48 H 3.873939 2.148011 3.409525 1.084866 2.157789 31 32 33 34 35 31 C 0.000000 32 H 9.788946 0.000000 33 H 8.365135 3.257165 0.000000 34 H 9.995128 2.601470 1.779437 0.000000 35 H 8.257822 3.058656 4.261072 4.741340 0.000000 36 H 9.988388 2.497328 4.715207 4.523104 1.776256 37 H 9.042325 2.474466 4.856428 4.871742 1.774285 38 H 8.719473 4.031922 2.594363 3.460674 3.484546 39 H 10.528470 4.315612 4.524167 4.583874 3.534992 40 H 13.941734 4.492636 6.144278 4.648743 6.436950 41 H 13.002998 5.802171 6.595657 6.118833 5.549228 42 H 11.836235 4.891987 3.586153 2.544249 6.826307 43 H 6.628488 5.144147 4.654540 5.376997 5.922855 44 H 11.047302 6.954358 4.765178 5.186773 7.107934 45 H 4.580184 6.833466 5.928653 7.090096 6.690889 46 H 4.595703 5.574397 4.490101 6.012979 3.821941 47 H 2.674575 8.948155 7.723670 9.136279 8.185245 48 H 2.674421 8.049039 6.704914 8.351186 6.083301 36 37 38 39 40 36 H 0.000000 37 H 1.772570 0.000000 38 H 3.982761 4.816481 0.000000 39 H 3.160734 4.702158 2.407589 0.000000 40 H 4.932550 6.134824 6.046955 4.950175 0.000000 41 H 4.513246 6.280942 4.762392 2.499225 4.299137 42 H 6.392376 7.165099 4.505937 5.342641 4.647687 43 H 6.816658 5.599739 6.650763 8.332026 9.350297 44 H 7.241426 8.323978 3.661120 4.637780 7.102879 45 H 7.992343 6.720201 7.465587 9.305954 11.183758 46 H 5.529106 4.932969 4.377327 6.003508 9.485175 47 H 9.726536 8.517474 8.831005 10.746549 13.286995 48 H 7.845540 7.207612 6.451797 8.072689 11.914556 41 42 43 44 45 41 H 0.000000 42 H 6.214604 0.000000 43 H 10.473638 7.600164 0.000000 44 H 5.763115 4.166338 9.283923 0.000000 45 H 11.650660 9.230954 2.255566 10.108771 0.000000 46 H 8.469715 7.984270 4.790276 7.422315 4.296428 47 H 13.198438 11.126522 4.701018 11.284186 2.453148 48 H 10.512451 10.139121 6.339934 8.973106 4.958762 46 47 48 46 H 0.000000 47 H 4.956968 0.000000 48 H 2.480131 4.305049 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760044 0.0624792 0.0596304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.0336918446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= -0.000070 -0.000020 -0.000195 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 3.55D-15 for 3561. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3389 440. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3388 451. Error on total polarization charges = 0.01046 SCF Done: E(RPBE1PBE) = -1793.75085322 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 0.000058300 -0.000012024 0.000100832 2 9 -0.000011469 0.000000988 0.000002373 3 9 0.000016314 0.000000350 -0.000005592 4 8 -0.000012322 -0.000055717 -0.000010173 5 7 0.000010719 -0.000045493 -0.000077532 6 7 -0.000035792 0.000017128 -0.000063168 7 7 -0.000014810 -0.000010371 0.000041352 8 7 -0.000111249 0.000073296 0.000034052 9 7 0.000078955 0.000026602 -0.000055528 10 6 0.000018970 0.000068983 -0.000067859 11 6 -0.000005802 -0.000059028 0.000059571 12 6 0.000014040 -0.000017359 0.000072373 13 6 0.000010016 -0.000032483 0.000110688 14 6 0.000003723 0.000015027 0.000010244 15 6 -0.000015459 0.000021555 -0.000089972 16 6 -0.000002352 0.000015783 -0.000062955 17 6 -0.000042880 -0.000006652 -0.000048402 18 6 0.000053578 -0.000005841 0.000036578 19 6 0.000022901 -0.000012248 0.000031869 20 6 0.000057902 0.000031427 -0.000019601 21 6 0.000017668 0.000054027 0.000021943 22 6 -0.000047695 -0.000018618 -0.000040516 23 6 -0.000050345 -0.000007194 0.000022109 24 6 -0.000040459 0.000003887 0.000008559 25 6 0.000052754 -0.000029220 0.000025208 26 6 -0.000003949 -0.000020447 0.000063463 27 6 0.000023723 0.000000405 -0.000038707 28 6 0.000088206 0.000002159 0.000023677 29 6 -0.000031327 0.000018744 -0.000073640 30 6 0.000001336 0.000002924 -0.000017700 31 6 -0.000121459 -0.000037479 0.000094794 32 1 0.000000947 0.000025089 -0.000028834 33 1 -0.000005605 -0.000006837 0.000015880 34 1 0.000005695 0.000009264 -0.000016914 35 1 0.000007830 -0.000007183 -0.000025087 36 1 0.000014758 0.000003165 0.000005403 37 1 -0.000004025 0.000010228 0.000000826 38 1 0.000005753 0.000006145 -0.000002655 39 1 -0.000013762 0.000001557 -0.000007115 40 1 -0.000005406 -0.000001286 0.000002853 41 1 -0.000004867 0.000003328 -0.000008219 42 1 0.000019406 -0.000023000 -0.000021642 43 1 -0.000008053 -0.000014015 0.000006634 44 1 0.000001150 -0.000007267 0.000011181 45 1 0.000012066 0.000018059 -0.000028802 46 1 0.000015218 0.000006132 0.000000477 47 1 -0.000013657 -0.000005969 0.000003055 48 1 -0.000009182 -0.000000520 0.000004618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121459 RMS 0.000037090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097832 RMS 0.000022388 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= -1.24D-06 DEPred=-1.33D-06 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 4.2426D-01 3.1011D-02 Trust test= 9.33D-01 RLast= 1.03D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00213 0.00365 0.00440 0.00680 0.00773 Eigenvalues --- 0.00996 0.01176 0.01275 0.01497 0.01640 Eigenvalues --- 0.01701 0.01713 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 --- 0.02660 0.02876 0.03879 0.04853 0.04906 Eigenvalues --- 0.05385 0.05617 0.05686 0.05769 0.05850 Eigenvalues --- 0.06668 0.07562 0.08558 0.09316 0.12789 Eigenvalues --- 0.14579 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16003 0.16008 Eigenvalues --- 0.16016 0.16047 0.16084 0.16261 0.17036 Eigenvalues --- 0.17581 0.18754 0.19911 0.21980 0.22307 Eigenvalues --- 0.22612 0.23050 0.23334 0.23669 0.24134 Eigenvalues --- 0.24244 0.24593 0.24822 0.24929 0.25000 Eigenvalues --- 0.25013 0.25072 0.25178 0.25783 0.25884 Eigenvalues --- 0.26908 0.27755 0.29048 0.29637 0.29872 Eigenvalues --- 0.30920 0.32001 0.33430 0.33554 0.34425 Eigenvalues --- 0.34445 0.34477 0.34552 0.34781 0.35075 Eigenvalues --- 0.35378 0.35403 0.35429 0.35469 0.35483 Eigenvalues --- 0.35531 0.35614 0.35834 0.35842 0.35973 Eigenvalues --- 0.36163 0.40079 0.41214 0.41691 0.42398 Eigenvalues --- 0.42949 0.43128 0.45080 0.45793 0.46191 Eigenvalues --- 0.46749 0.46958 0.47535 0.47627 0.47687 Eigenvalues --- 0.48035 0.48177 0.48690 0.49589 0.52305 Eigenvalues --- 0.52885 0.53603 0.55554 0.56905 0.60434 Eigenvalues --- 0.62962 0.65201 1.26839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.85185040D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39704 -0.17396 0.02064 -0.11951 -0.07263 RFO-DIIS coefs: -0.02303 -0.00284 -0.00811 -0.01759 Iteration 1 RMS(Cart)= 0.00374937 RMS(Int)= 0.00000429 Iteration 2 RMS(Cart)= 0.00000730 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 3.30099 0.00008 -0.00018 0.00030 0.00012 3.30111 R2 3.23288 -0.00005 0.00012 -0.00021 -0.00010 3.23279 R3 2.55176 -0.00000 -0.00001 -0.00002 -0.00003 2.55173 R4 2.53091 -0.00001 -0.00002 0.00001 -0.00002 2.53089 R5 2.65415 -0.00001 0.00007 -0.00004 0.00003 2.65418 R6 1.84547 0.00000 0.00007 -0.00001 0.00006 1.84553 R7 2.55043 -0.00006 0.00008 -0.00018 -0.00011 2.55032 R8 2.73652 0.00003 0.00009 0.00004 0.00012 2.73664 R9 2.53375 0.00005 -0.00006 0.00010 0.00004 2.53379 R10 2.45366 0.00002 -0.00002 0.00007 0.00005 2.45371 R11 2.60083 0.00006 -0.00007 0.00014 0.00007 2.60090 R12 2.49971 0.00001 -0.00001 0.00001 0.00001 2.49971 R13 2.50114 0.00003 -0.00000 0.00004 0.00004 2.50118 R14 2.55582 0.00004 -0.00009 0.00012 0.00003 2.55585 R15 2.19702 0.00010 -0.00004 0.00010 0.00005 2.19707 R16 2.94766 0.00002 0.00008 -0.00002 0.00006 2.94772 R17 2.92111 0.00005 -0.00001 0.00016 0.00014 2.92126 R18 2.89767 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 2.84344 R21 2.06810 -0.00003 0.00003 -0.00010 -0.00007 2.06803 R22 2.06560 -0.00000 0.00001 -0.00001 0.00000 2.06560 R23 2.05977 -0.00002 0.00005 -0.00010 -0.00005 2.05973 R24 2.63660 -0.00002 0.00004 -0.00003 0.00002 2.63662 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 -0.00003 -0.00001 -0.00004 2.61649 R30 2.62903 -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 2.59447 R33 2.77703 0.00000 0.00005 -0.00001 0.00004 2.77708 R34 2.62016 0.00002 0.00004 0.00002 0.00006 2.62022 R35 2.04739 0.00001 -0.00000 0.00002 0.00002 2.04741 R36 2.61840 0.00004 -0.00006 0.00008 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 2.65080 0.00005 -0.00003 0.00013 0.00010 2.65090 R41 2.64992 0.00005 -0.00001 0.00012 0.00011 2.65003 R42 2.04370 -0.00001 0.00002 -0.00004 -0.00002 2.04368 R43 2.61611 0.00002 -0.00006 0.00006 -0.00000 2.61611 R44 2.05026 -0.00003 0.00005 -0.00011 -0.00006 2.05019 R45 2.61789 -0.00002 0.00000 -0.00005 -0.00005 2.61785 R46 2.04878 -0.00001 -0.00000 -0.00004 -0.00005 2.04874 R47 2.65009 0.00003 0.00001 0.00007 0.00008 2.65017 R48 2.04985 -0.00001 0.00002 -0.00003 -0.00001 2.04984 R49 2.64788 0.00004 -0.00005 0.00010 0.00006 2.64794 R50 2.05010 -0.00001 0.00003 -0.00003 -0.00000 2.05010 R51 2.69933 -0.00006 0.00005 -0.00017 -0.00012 2.69920 A1 1.56388 -0.00001 0.00006 -0.00010 -0.00004 1.56383 A2 1.86918 0.00001 -0.00021 0.00000 -0.00021 1.86897 A3 2.09749 0.00004 0.00020 0.00010 0.00030 2.09779 A4 1.91099 -0.00002 -0.00006 -0.00001 -0.00007 1.91092 A5 2.27391 -0.00002 -0.00009 -0.00007 -0.00016 2.27375 A6 1.95555 -0.00003 0.00008 -0.00015 -0.00007 1.95549 A7 1.79352 0.00001 0.00020 -0.00021 -0.00001 1.79351 A8 1.79169 -0.00009 0.00031 -0.00051 -0.00021 1.79148 A9 1.87379 -0.00002 -0.00000 -0.00022 -0.00023 1.87356 A10 1.90439 0.00006 -0.00012 0.00044 0.00033 1.90472 A11 1.93163 -0.00002 0.00012 -0.00001 0.00011 1.93174 A12 1.91995 -0.00005 0.00029 -0.00052 -0.00023 1.91972 A13 1.90864 0.00002 -0.00015 0.00009 -0.00007 1.90858 A14 1.92480 0.00000 -0.00012 0.00020 0.00008 1.92488 A15 1.94156 0.00003 -0.00015 0.00021 0.00006 1.94162 A16 1.96947 -0.00001 0.00009 -0.00019 -0.00010 1.96936 A17 1.85555 -0.00002 0.00009 -0.00017 -0.00008 1.85547 A18 1.92046 -0.00003 0.00017 -0.00022 -0.00005 1.92040 A19 1.90047 0.00000 -0.00006 0.00012 0.00007 1.90053 A20 1.87281 0.00002 -0.00015 0.00027 0.00012 1.87293 A21 1.94406 0.00008 0.00006 0.00027 0.00032 1.94438 A22 1.89328 -0.00002 0.00011 0.00002 0.00013 1.89341 A23 1.87769 -0.00003 -0.00015 -0.00014 -0.00029 1.87740 A24 1.89598 -0.00001 -0.00001 0.00009 0.00008 1.89606 A25 1.94605 -0.00002 -0.00007 -0.00009 -0.00015 1.94590 A26 1.90585 0.00001 0.00006 -0.00016 -0.00010 1.90576 A27 2.14661 0.00004 -0.00024 0.00027 0.00003 2.14664 A28 2.10655 -0.00002 0.00015 -0.00014 0.00001 2.10656 A29 2.03002 -0.00002 0.00009 -0.00013 -0.00004 2.02998 A30 1.92489 0.00003 -0.00012 0.00031 0.00019 1.92509 A31 1.93071 -0.00000 -0.00004 -0.00001 -0.00006 1.93065 A32 1.92016 -0.00002 0.00006 -0.00016 -0.00010 1.92006 A33 1.89962 -0.00001 0.00002 -0.00003 -0.00001 1.89961 A34 1.89650 -0.00001 0.00006 -0.00006 -0.00001 1.89649 A35 1.89122 0.00000 0.00004 -0.00006 -0.00002 1.89120 A36 1.98260 0.00001 -0.00004 0.00007 0.00003 1.98264 A37 2.10947 -0.00001 0.00009 -0.00009 0.00001 2.10948 A38 2.19081 -0.00000 -0.00005 0.00001 -0.00004 2.19077 A39 2.08240 0.00000 -0.00004 0.00006 0.00002 2.08242 A40 2.04299 -0.00003 0.00012 -0.00017 -0.00005 2.04294 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 2.05641 0.00001 -0.00002 0.00010 0.00009 2.05650 A44 2.09283 -0.00002 0.00006 -0.00018 -0.00012 2.09271 A45 2.00092 -0.00000 -0.00001 0.00000 -0.00001 2.00091 A46 2.07715 0.00002 -0.00001 0.00010 0.00009 2.07724 A47 2.20511 -0.00002 0.00003 -0.00011 -0.00008 2.20503 A48 2.04865 -0.00000 0.00002 -0.00003 -0.00001 2.04864 A49 2.11054 0.00000 0.00003 0.00002 0.00004 2.11058 A50 2.12400 -0.00000 -0.00005 0.00001 -0.00004 2.12396 A51 2.06652 -0.00000 -0.00000 -0.00002 -0.00002 2.06650 A52 2.12152 0.00000 0.00000 -0.00000 0.00000 2.12153 A53 2.09514 0.00000 -0.00000 0.00002 0.00002 2.09516 A54 1.92671 0.00005 -0.00014 0.00030 0.00015 1.92686 A55 2.14427 -0.00005 0.00014 -0.00032 -0.00018 2.14409 A56 2.21218 0.00000 0.00000 0.00003 0.00003 2.21221 A57 1.92180 0.00004 -0.00009 0.00017 0.00008 1.92189 A58 2.10739 -0.00004 0.00008 -0.00021 -0.00013 2.10726 A59 2.25398 -0.00000 0.00001 0.00004 0.00005 2.25403 A60 2.06886 0.00001 -0.00005 0.00006 0.00001 2.06887 A61 2.08485 -0.00001 0.00004 -0.00005 -0.00001 2.08484 A62 2.12947 -0.00001 0.00001 -0.00001 0.00000 2.12947 A63 2.12484 -0.00002 0.00004 -0.00010 -0.00006 2.12478 A64 2.08533 0.00001 -0.00002 0.00007 0.00005 2.08538 A65 2.07302 0.00001 -0.00002 0.00003 0.00001 2.07303 A66 2.00184 0.00005 -0.00031 0.00044 0.00013 2.00197 A67 2.12302 -0.00003 0.00013 -0.00024 -0.00011 2.12291 A68 2.15832 -0.00002 0.00017 -0.00020 -0.00002 2.15829 A69 2.10938 -0.00001 0.00001 -0.00002 -0.00001 2.10937 A70 2.10108 0.00002 0.00002 0.00010 0.00012 2.10120 A71 2.07270 -0.00001 -0.00002 -0.00008 -0.00010 2.07259 A72 2.10996 0.00001 -0.00003 0.00007 0.00004 2.11000 A73 2.07362 0.00000 -0.00004 0.00006 0.00002 2.07364 A74 2.09960 -0.00001 0.00007 -0.00014 -0.00006 2.09954 A75 2.09096 -0.00003 0.00006 -0.00014 -0.00008 2.09089 A76 2.09907 0.00000 0.00002 -0.00005 -0.00003 2.09904 A77 2.09315 0.00003 -0.00009 0.00019 0.00011 2.09325 A78 2.09028 -0.00003 0.00008 -0.00019 -0.00010 2.09018 A79 2.10016 0.00001 -0.00002 0.00002 -0.00000 2.10015 A80 2.09274 0.00002 -0.00006 0.00017 0.00011 2.09285 A81 2.09276 0.00005 -0.00010 0.00024 0.00014 2.09289 A82 2.09463 -0.00003 0.00004 -0.00012 -0.00009 2.09454 A83 2.09580 -0.00001 0.00007 -0.00012 -0.00005 2.09575 A84 3.14113 0.00003 0.00065 -0.00037 0.00028 3.14141 A85 3.14113 0.00001 0.00001 0.00055 0.00056 3.14169 D1 0.00664 -0.00000 0.00002 -0.00005 -0.00003 0.00661 D2 3.12335 -0.00001 0.00020 -0.00036 -0.00016 3.12319 D3 -0.00449 0.00000 0.00006 0.00000 0.00006 -0.00443 D4 3.13245 0.00000 0.00037 0.00006 0.00043 3.13288 D5 -2.81103 0.00002 -0.00275 0.00072 -0.00204 -2.81306 D6 -0.73081 -0.00002 -0.00248 0.00022 -0.00226 -0.73307 D7 1.39025 0.00001 -0.00263 0.00075 -0.00188 1.38837 D8 3.10315 0.00002 0.00094 0.00075 0.00169 3.10485 D9 0.00039 0.00000 -0.00030 0.00018 -0.00012 0.00027 D10 -0.98525 -0.00002 0.00221 -0.00101 0.00120 -0.98404 D11 1.10064 0.00000 0.00230 -0.00072 0.00158 1.10222 D12 -3.12293 -0.00002 0.00235 -0.00097 0.00138 -3.12155 D13 2.10835 -0.00000 0.00375 -0.00030 0.00345 2.11180 D14 -2.08895 0.00002 0.00384 -0.00001 0.00383 -2.08512 D15 -0.02933 0.00000 0.00389 -0.00027 0.00363 -0.02571 D16 -0.00574 0.00001 0.00033 0.00011 0.00044 -0.00529 D17 -3.13932 -0.00000 0.00004 -0.00006 -0.00002 -3.13934 D18 -3.10332 -0.00001 -0.00109 -0.00054 -0.00162 -3.10494 D19 0.04628 -0.00002 -0.00137 -0.00071 -0.00209 0.04420 D20 -0.00678 0.00000 -0.00009 0.00008 -0.00001 -0.00679 D21 -3.12213 0.00000 -0.00028 0.00041 0.00012 -3.12201 D22 0.00325 0.00000 0.00014 -0.00008 0.00006 0.00332 D23 -3.13443 -0.00000 -0.00021 0.00002 -0.00020 -3.13462 D24 0.00512 -0.00001 0.00018 -0.00043 -0.00024 0.00487 D25 -3.14153 0.00000 0.00018 0.00007 0.00025 -3.14128 D26 0.00821 -0.00001 -0.00020 -0.00035 -0.00055 0.00766 D27 3.14141 -0.00000 0.00010 -0.00017 -0.00007 3.14134 D28 -0.00843 0.00001 0.00000 0.00050 0.00050 -0.00793 D29 3.13833 0.00000 0.00001 -0.00001 -0.00000 3.13833 D30 -0.92359 0.00002 -0.00087 0.00023 -0.00064 -0.92424 D31 1.24470 0.00000 -0.00070 -0.00004 -0.00074 1.24396 D32 -2.99014 0.00001 -0.00078 0.00007 -0.00071 -2.99085 D33 -2.99380 -0.00001 -0.00089 0.00011 -0.00077 -2.99458 D34 -0.82551 -0.00003 -0.00071 -0.00016 -0.00087 -0.82638 D35 1.22283 -0.00002 -0.00079 -0.00005 -0.00084 1.22199 D36 1.17299 0.00000 -0.00082 0.00013 -0.00068 1.17231 D37 -2.94189 -0.00002 -0.00064 -0.00014 -0.00078 -2.94268 D38 -0.89356 -0.00000 -0.00072 -0.00003 -0.00075 -0.89430 D39 1.16731 0.00002 0.00002 0.00027 0.00029 1.16761 D40 -0.91697 -0.00000 -0.00015 0.00003 -0.00012 -0.91709 D41 -3.01804 0.00001 -0.00017 0.00022 0.00004 -3.01800 D42 -3.06457 0.00000 0.00011 -0.00004 0.00007 -3.06450 D43 1.13433 -0.00002 -0.00006 -0.00028 -0.00034 1.13400 D44 -0.96674 -0.00000 -0.00008 -0.00009 -0.00018 -0.96692 D45 -0.95788 0.00000 0.00002 -0.00013 -0.00011 -0.95799 D46 -3.04217 -0.00002 -0.00014 -0.00037 -0.00052 -3.04268 D47 1.13995 -0.00000 -0.00017 -0.00019 -0.00036 1.13959 D48 -3.09479 -0.00002 0.00045 -0.00041 0.00004 -3.09475 D49 0.05093 -0.00002 0.00042 -0.00021 0.00020 0.05114 D50 1.12763 -0.00000 0.00048 -0.00018 0.00030 1.12793 D51 -2.00983 -0.00000 0.00044 0.00002 0.00046 -2.00937 D52 -0.98581 0.00004 0.00030 0.00028 0.00057 -0.98524 D53 2.15991 0.00004 0.00026 0.00047 0.00074 2.16065 D54 1.12635 0.00000 0.00048 -0.00020 0.00028 1.12663 D55 -0.97610 -0.00001 0.00056 -0.00036 0.00020 -0.97590 D56 -3.06503 0.00000 0.00050 -0.00018 0.00033 -3.06471 D57 -1.06941 0.00001 0.00034 0.00006 0.00040 -1.06900 D58 3.11132 0.00000 0.00043 -0.00010 0.00033 3.11164 D59 1.02239 0.00001 0.00037 0.00008 0.00045 1.02284 D60 -3.11751 -0.00000 0.00046 -0.00021 0.00025 -3.11726 D61 1.06321 -0.00001 0.00055 -0.00037 0.00018 1.06339 D62 -1.02572 -0.00000 0.00049 -0.00019 0.00030 -1.02541 D63 1.92247 -0.00001 -0.00167 0.00026 -0.00141 1.92105 D64 -1.24714 -0.00001 -0.00147 -0.00008 -0.00156 -1.24870 D65 -2.18088 0.00001 -0.00168 0.00023 -0.00145 -2.18233 D66 0.93269 0.00000 -0.00148 -0.00012 -0.00159 0.93110 D67 -0.11567 0.00001 -0.00174 0.00041 -0.00133 -0.11699 D68 2.99791 0.00000 -0.00154 0.00006 -0.00147 2.99644 D69 -0.00156 0.00000 -0.00017 0.00016 -0.00001 -0.00157 D70 3.14083 0.00000 -0.00015 0.00025 0.00010 3.14093 D71 3.13607 0.00000 -0.00014 -0.00003 -0.00017 3.13591 D72 -0.00473 0.00000 -0.00012 0.00006 -0.00006 -0.00478 D73 3.14148 -0.00000 0.00005 -0.00008 -0.00002 3.14146 D74 0.00827 -0.00000 0.00009 -0.00013 -0.00004 0.00823 D75 0.00375 0.00000 0.00002 0.00011 0.00013 0.00388 D76 -3.12946 0.00000 0.00005 0.00006 0.00011 -3.12934 D77 -3.13860 -0.00000 0.00012 -0.00004 0.00007 -3.13853 D78 0.00295 -0.00000 0.00005 0.00002 0.00006 0.00301 D79 0.00221 -0.00000 0.00010 -0.00013 -0.00004 0.00218 D80 -3.13942 -0.00000 0.00003 -0.00007 -0.00004 -3.13947 D81 -0.00040 -0.00000 0.00008 -0.00019 -0.00011 -0.00051 D82 -3.14085 0.00000 -0.00003 0.00005 0.00001 -3.14084 D83 3.13264 -0.00000 0.00005 -0.00014 -0.00009 3.13255 D84 -0.00782 0.00000 -0.00006 0.00010 0.00004 -0.00778 D85 0.00179 -0.00000 -0.00013 0.00004 -0.00008 0.00171 D86 -3.13465 -0.00000 -0.00047 -0.00002 -0.00049 -3.13514 D87 3.13913 -0.00000 0.00026 -0.00006 0.00020 3.13933 D88 0.00269 -0.00000 -0.00008 -0.00013 -0.00021 0.00248 D89 -3.04297 -0.00001 -0.00275 -0.00097 -0.00372 -3.04669 D90 0.09916 -0.00002 -0.00266 -0.00119 -0.00385 0.09530 D91 0.10304 -0.00002 -0.00315 -0.00086 -0.00401 0.09903 D92 -3.03802 -0.00002 -0.00307 -0.00108 -0.00415 -3.04217 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 0.00015 3.14072 D98 -0.00236 0.00000 -0.00010 0.00011 0.00001 -0.00235 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 -3.13642 -0.00000 -0.00007 -0.00022 -0.00029 -3.13672 D102 0.01256 -0.00001 -0.00022 -0.00035 -0.00057 0.01199 D103 0.00464 -0.00000 -0.00015 -0.00000 -0.00015 0.00448 D104 -3.12956 -0.00000 -0.00030 -0.00013 -0.00044 -3.13000 D105 3.13745 0.00000 0.00003 0.00021 0.00024 3.13769 D106 -0.00220 0.00000 0.00001 0.00020 0.00021 -0.00199 D107 -0.00362 0.00000 0.00011 -0.00001 0.00010 -0.00352 D108 3.13991 0.00000 0.00009 -0.00002 0.00007 3.13999 D109 -0.00249 0.00000 0.00010 0.00001 0.00011 -0.00237 D110 -3.14049 -0.00000 -0.00001 -0.00002 -0.00004 -3.14053 D111 3.13183 0.00000 0.00026 0.00014 0.00039 3.13222 D112 -0.00617 0.00000 0.00014 0.00010 0.00024 -0.00593 D113 0.00047 0.00000 -0.00002 0.00001 -0.00001 0.00046 D114 -3.13978 -0.00000 -0.00003 -0.00001 -0.00004 -3.13982 D115 3.14009 0.00000 0.00000 0.00002 0.00002 3.14011 D116 -0.00016 -0.00000 -0.00001 -0.00000 -0.00002 -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 3.13740 D120 -0.00290 0.00000 0.00003 0.00004 0.00007 -0.00283 D121 0.00175 -0.00000 -0.00003 -0.00000 -0.00003 0.00172 D122 -3.14126 0.00000 0.00004 -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 0.022516 0.000006 NO RMS Displacement 0.003749 0.000004 NO Predicted change in Energy=-4.777982D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751174 -1.690445 2.573063 2 9 0 -3.565641 -1.120458 1.734976 3 9 0 -6.997110 -1.100553 -1.440594 4 8 0 -0.861595 0.283555 -1.252465 5 7 0 -2.132607 2.035658 0.725960 6 7 0 1.550119 -1.022180 0.234570 7 7 0 -1.830509 2.734642 -0.388268 8 7 0 -3.511653 3.734222 0.729343 9 7 0 8.650234 0.932034 -1.676583 10 6 0 -1.553416 -0.210490 -0.134427 11 6 0 -0.884728 -1.561491 0.266619 12 6 0 -1.432024 0.804141 1.025522 13 6 0 -3.028462 -0.454901 -0.474848 14 6 0 -0.802969 -2.515195 -0.926466 15 6 0 0.479141 -1.379879 0.875681 16 6 0 -3.962287 -0.893913 0.464265 17 6 0 -3.504755 -0.247247 -1.770762 18 6 0 2.650861 -0.965568 1.058867 19 6 0 -5.296931 -1.118070 0.171746 20 6 0 -4.835828 -0.458868 -2.115626 21 6 0 -3.136468 2.641977 1.375922 22 6 0 2.403162 -1.296083 2.368203 23 6 0 -5.710791 -0.891138 -1.132005 24 6 0 3.946592 -0.567131 0.491462 25 6 0 -2.687270 3.741454 -0.342847 26 6 0 5.125627 -0.597982 1.250910 27 6 0 4.014426 -0.143238 -0.843553 28 6 0 6.335713 -0.213095 0.699482 29 6 0 5.219624 0.243229 -1.406767 30 6 0 6.389445 0.211286 -0.636093 31 6 0 7.635703 0.608690 -1.209780 32 1 0 -1.526855 -2.006728 1.032812 33 1 0 -0.374639 1.035280 1.178192 34 1 0 -1.848733 0.405182 1.950292 35 1 0 -0.147218 -2.104093 -1.695396 36 1 0 -1.793991 -2.677853 -1.357803 37 1 0 -0.404022 -3.481193 -0.606489 38 1 0 -1.064040 1.236776 -1.316943 39 1 0 -2.797390 0.082898 -2.523130 40 1 0 -5.985226 -1.457480 0.936532 41 1 0 -5.193156 -0.294623 -3.125902 42 1 0 -3.549208 2.263874 2.300962 43 1 0 3.085805 -1.324659 3.205531 44 1 0 -2.708447 4.503284 -1.110139 45 1 0 5.105083 -0.931697 2.283022 46 1 0 3.103810 -0.120612 -1.431460 47 1 0 7.241748 -0.241663 1.295231 48 1 0 5.261300 0.571160 -2.440043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434205 0.000000 3 F 8.746046 4.675426 0.000000 4 O 4.596995 4.267074 6.292510 0.000000 5 N 5.060812 3.610093 6.180062 2.932491 0.000000 6 N 2.559969 5.332156 8.710192 3.119709 4.811892 7 N 5.917428 4.730819 6.519960 2.773708 1.349573 8 N 7.141290 4.958038 6.342876 4.780949 2.187899 9 N 9.345160 12.848310 15.780572 9.543338 11.102245 10 C 3.851221 2.893399 5.668517 1.404530 2.474047 11 C 2.830634 3.088345 6.363038 2.390052 3.835059 12 C 3.658442 2.959684 6.378069 2.405332 1.448166 13 C 5.010188 2.369567 4.135178 2.417709 2.906437 14 C 3.916922 4.081779 6.374396 2.818282 5.020828 15 C 1.746871 4.143181 7.831825 3.015558 4.302271 16 C 5.224769 1.350317 3.589058 3.734686 3.463900 17 C 6.250166 3.613364 3.610219 2.745301 3.650763 18 C 2.535162 6.255079 9.967390 4.386332 5.656832 19 C 6.532497 2.332607 2.343193 4.864682 4.501788 20 C 7.396971 4.108310 2.353416 4.134098 4.648083 21 C 5.942793 3.803818 6.069914 4.200669 1.340824 22 C 1.710716 6.004867 10.144470 5.124757 5.862649 23 C 7.491556 3.588012 1.339290 4.990903 4.982125 24 C 3.975625 7.634537 11.125736 5.184941 6.617111 25 C 7.059105 5.359765 6.574557 4.014669 2.088000 26 C 4.698660 8.720405 12.428094 6.549109 7.739095 27 C 4.971511 8.066052 11.069184 4.911715 6.707978 28 C 6.072886 9.996618 13.532615 7.473822 8.761851 29 C 6.288496 9.429267 12.290463 6.083310 7.862355 30 C 6.760574 10.319848 13.474717 7.277550 8.820935 31 C 8.184904 11.710323 14.734110 8.503623 10.059980 32 H 2.768001 2.331343 6.071456 3.303098 4.099021 33 H 3.262315 3.890978 7.434846 2.590427 2.072612 34 H 3.396912 2.306884 6.345954 3.353638 2.058646 35 H 4.381548 4.941721 6.927700 2.531281 5.190595 36 H 4.785870 3.889666 5.437571 3.106508 5.164679 37 H 3.827638 4.588177 7.059178 3.847075 5.932880 38 H 5.195745 4.596604 6.378065 0.976612 2.439980 39 H 6.458192 4.491073 4.495563 2.324254 3.848609 40 H 6.936252 2.570114 2.608071 5.837337 5.204712 41 H 8.352340 5.192200 2.596928 4.754627 5.443713 42 H 5.848415 3.431372 6.099724 4.875630 2.130603 43 H 2.446286 6.815128 11.104138 6.167824 6.683698 44 H 7.993575 6.360499 7.064334 4.608387 3.129223 45 H 4.429034 8.690078 12.663211 7.041147 7.975825 46 H 4.902598 7.450341 10.148347 3.989966 6.060035 47 H 6.771955 10.851974 14.524721 8.510628 9.663788 48 H 7.112477 9.909958 12.412177 6.243630 8.175463 6 7 8 9 10 6 N 0.000000 7 N 5.092179 0.000000 8 N 6.963455 2.252656 0.000000 9 N 7.608093 10.712382 12.710320 0.000000 10 C 3.229076 2.969010 4.487934 10.382585 0.000000 11 C 2.494066 4.447487 5.929539 10.045357 1.559867 12 C 3.585280 2.425783 3.605268 10.438853 1.545864 13 C 4.667814 3.408191 4.385464 11.822001 1.533423 14 C 3.018960 5.376457 7.009557 10.090050 2.549934 15 C 1.298448 4.884806 6.488597 8.867116 2.553249 16 C 5.518681 4.293915 4.657572 12.922577 2.574521 17 C 5.493053 3.688639 4.701348 12.212425 2.546894 18 C 1.376337 5.989025 7.757138 6.861199 4.435092 19 C 6.848010 5.212780 5.200275 14.217688 3.864110 20 C 6.827962 4.713196 5.237298 13.564705 3.842014 21 C 6.057461 2.196925 1.323566 12.295041 3.594966 22 C 2.314108 6.462882 7.935671 7.768571 4.805848 23 C 7.389554 5.362463 5.449292 14.486530 4.329227 24 C 2.452783 6.711969 8.612993 5.391860 5.546983 25 C 6.401648 1.322791 1.352497 11.756305 4.116665 26 C 3.741277 7.885500 9.676913 4.830529 6.832198 27 C 2.829787 6.530907 8.611073 4.831238 5.613221 28 C 4.875723 8.749831 10.609092 3.509132 7.933081 29 C 4.214322 7.546446 9.642883 3.509464 6.906430 30 C 5.069376 8.602115 10.597511 2.590996 7.969856 31 C 6.463761 9.736720 11.738513 1.162639 9.288022 32 H 3.327807 4.959059 6.081943 10.933905 2.142341 33 H 2.971239 2.731517 4.162525 9.466189 2.159729 34 H 4.066111 3.300845 3.916444 11.120256 2.193700 35 H 2.788595 5.287287 7.161334 9.306642 2.828383 36 H 4.057089 5.498766 6.958538 11.055077 2.764489 37 H 3.251583 6.381151 7.968942 10.129226 3.498778 38 H 3.787335 1.921852 4.051584 9.725705 1.931945 39 H 5.265638 3.538960 4.941752 11.510247 2.709142 40 H 7.580479 6.049021 5.754586 15.057716 4.726825 41 H 7.569272 5.289469 5.824256 13.972998 4.712081 42 H 6.408687 3.226066 2.152515 12.900428 4.004595 43 H 3.358040 7.318706 8.674690 7.738899 5.824008 44 H 7.104533 2.102372 2.149486 11.920332 4.950331 45 H 4.103914 8.287356 9.921334 5.632056 7.120380 46 H 2.449986 5.795535 7.955700 5.650749 4.835300 47 H 5.841990 9.695278 11.478830 3.491858 8.910657 48 H 4.844084 7.693127 9.849603 3.492559 7.236519 11 12 13 14 15 11 C 0.000000 12 C 2.543950 0.000000 13 C 2.523869 2.526838 0.000000 14 C 1.529604 3.901789 3.066202 0.000000 15 C 1.504685 2.906020 3.870762 2.486058 0.000000 16 C 3.155328 3.098488 1.395240 3.813657 4.486837 17 C 3.569692 3.636047 1.396198 3.627130 4.915073 18 C 3.671944 4.450049 5.904894 4.274556 2.218463 19 C 4.435443 4.400151 2.450271 4.832569 5.824695 20 C 4.743634 4.800821 2.441053 4.680442 6.168069 21 C 4.895920 2.530919 3.609386 6.110862 5.431224 22 C 3.911178 4.574099 6.188139 4.756086 2.436493 23 C 5.069162 5.082985 2.795898 5.173637 6.525713 24 C 4.937708 5.576300 7.042566 5.325768 3.582095 25 C 5.633990 3.475037 4.212272 6.560249 6.143210 26 C 6.166162 6.709661 8.335940 6.600373 4.726732 27 C 5.219735 5.835648 7.059416 5.370321 4.121079 28 C 7.358010 7.840843 9.440620 7.674904 5.974267 29 C 6.581819 7.104581 8.329873 6.641627 5.506017 30 C 7.541301 8.017969 9.442817 7.697327 6.304678 31 C 8.915559 9.341223 10.742242 9.002783 7.714916 32 H 1.094355 2.812478 2.633635 2.149725 2.107522 33 H 2.798995 1.093067 3.463518 4.149569 2.579428 34 H 2.762582 1.089961 2.830691 4.230598 3.124136 35 H 2.165143 4.184728 3.537109 1.090994 2.743584 36 H 2.170661 4.235037 2.691662 1.092993 3.440976 37 H 2.163019 4.699398 4.007925 1.093021 2.718883 38 H 3.220267 2.410337 2.725775 3.781259 3.746451 39 H 3.760983 3.870057 2.130277 3.643781 4.942397 40 H 5.145355 5.084731 3.426311 5.607612 6.465119 41 H 5.628207 5.708565 3.426321 5.389082 7.026052 42 H 5.086396 2.870546 3.920208 6.387301 5.615688 43 H 4.945546 5.449313 7.189293 5.797701 3.496562 44 H 6.480966 4.458022 5.008952 7.274863 6.979671 45 H 6.351406 6.879550 8.601613 6.907486 4.856008 46 H 4.568155 5.240774 6.215434 4.609986 3.714504 47 H 8.296964 8.740754 10.423813 8.649992 6.870547 48 H 7.046126 7.540890 8.581082 6.970787 6.137559 16 17 18 19 20 16 C 0.000000 17 C 2.371257 0.000000 18 C 6.640212 6.812811 0.000000 19 C 1.384589 2.782726 7.998602 0.000000 20 C 2.758292 1.391212 8.147678 2.424713 0.000000 21 C 3.743744 4.287759 6.827011 4.500621 4.969303 22 C 6.656250 7.289346 1.372937 8.009216 8.556204 23 C 2.367562 2.385204 8.644228 1.386559 1.385614 24 C 7.915674 7.793751 1.469565 9.265445 9.161852 25 C 4.874806 4.314738 7.253724 5.539865 5.040016 26 C 9.126696 9.150793 2.509277 10.491178 10.515870 27 C 8.117996 7.576848 2.480875 9.417138 8.946775 28 C 10.323161 10.145841 3.778030 11.679721 11.523392 29 C 9.439351 8.745733 3.760197 10.721136 10.104827 30 C 10.468554 9.969600 4.270233 11.789452 11.342173 31 C 11.814128 11.187365 5.698570 13.120340 12.549873 32 H 2.737322 3.855890 4.305578 3.967949 4.822638 33 H 4.135541 4.487631 3.629226 5.466151 5.743163 34 H 2.891892 4.124842 4.787477 4.168164 5.118692 35 H 4.547903 3.837526 4.087965 5.565788 4.986624 36 H 3.347220 3.000848 5.341247 4.128321 3.840698 37 H 4.527889 4.629091 4.293494 5.489131 5.572508 38 H 4.014022 2.892294 4.929024 5.067431 4.211827 39 H 3.351965 1.084167 6.604046 3.866831 2.148208 40 H 2.152423 3.866114 8.650950 1.083442 3.410866 41 H 3.842328 2.165490 8.915776 3.400487 1.084121 42 H 3.676372 4.783999 7.100208 4.361839 5.345555 43 H 7.574674 8.328253 2.219524 8.917219 9.582097 44 H 5.760261 4.861901 7.958336 6.320055 5.491786 45 H 9.248054 9.541014 2.742792 10.615749 10.880873 46 H 7.356731 6.618481 2.668490 8.610321 7.976237 47 H 11.253726 11.175316 4.653617 12.619381 12.551851 48 H 9.780389 8.829579 4.627991 11.006870 10.154714 21 22 23 24 25 21 C 0.000000 22 C 6.868801 0.000000 23 C 5.039816 8.845997 0.000000 24 C 7.826262 2.536870 9.798248 0.000000 25 C 2.089209 7.657615 5.587966 7.954125 0.000000 26 C 8.875538 3.024485 11.099197 1.402796 9.078113 27 C 7.988665 3.773672 9.758196 1.402337 7.762363 28 C 9.916210 4.407091 12.203784 2.424152 9.906520 29 C 9.128067 4.955031 10.992554 2.424987 8.711399 30 C 10.034913 5.214251 12.160468 2.800864 9.743452 31 C 11.263204 6.618883 13.430727 4.229221 10.822641 32 H 4.931434 4.211095 4.841104 5.685431 6.023338 33 H 3.201292 3.816747 6.125570 4.659652 3.871072 34 H 2.644129 4.598647 5.108473 6.054698 4.134289 35 H 6.394825 4.865199 5.722063 4.889160 6.515495 36 H 6.129934 5.780008 4.310992 6.389775 6.560152 37 H 6.992098 4.637217 5.928436 5.350243 7.579536 38 H 3.677100 5.658371 5.114148 5.624130 3.139611 39 H 4.676159 7.271346 3.372221 7.415632 4.260375 40 H 5.011391 8.511215 2.162153 9.981574 6.288262 41 H 5.754998 9.428264 2.144621 9.833340 5.505886 42 H 1.081210 6.936031 5.139241 8.214372 3.148953 43 H 7.602523 1.080711 9.817447 2.946349 8.460785 44 H 3.134990 8.477032 6.173681 8.518438 1.081467 45 H 9.028684 2.727712 11.342274 2.164416 9.458028 46 H 7.379319 4.038573 8.853280 2.146459 7.045371 47 H 10.771688 5.067049 13.193997 3.407349 10.822843 48 H 9.453697 5.897015 11.146123 3.408502 8.810719 26 27 28 29 30 26 C 0.000000 27 C 2.414195 0.000000 28 C 1.384384 2.788227 0.000000 29 C 2.789215 1.385304 2.426968 0.000000 30 C 2.411002 2.410279 1.402408 1.401229 0.000000 31 C 3.716387 3.716606 2.451650 2.451490 1.428357 32 H 6.803503 6.139962 8.071444 7.518565 8.388840 33 H 5.738098 4.973957 6.842253 6.213303 7.051484 34 H 7.080761 6.517896 8.302526 7.826732 8.636814 35 H 6.225110 4.678662 7.165174 5.864829 7.015061 36 H 7.681950 6.358178 8.740683 7.597756 8.708422 37 H 6.506908 5.542637 7.603292 6.792433 7.732171 38 H 6.947819 5.283877 7.805411 6.362361 7.554444 39 H 8.802340 7.019470 9.689501 8.095955 9.379517 40 H 11.148481 10.241532 12.385888 11.572904 12.585325 41 H 11.212752 9.487445 12.147224 10.567435 11.857983 42 H 9.194868 8.537606 10.315609 9.732557 10.564858 43 H 2.917100 4.318932 4.251794 5.318340 5.294453 44 H 9.642105 8.176690 10.359334 9.005019 10.070631 45 H 1.084916 3.403920 2.130361 3.874031 3.387805 46 H 3.392748 1.084144 3.872295 2.147011 3.396788 47 H 2.146368 3.872944 1.084727 3.409531 2.159073 48 H 3.874072 2.147985 3.409698 1.084866 2.157882 31 32 33 34 35 31 C 0.000000 32 H 9.788876 0.000000 33 H 8.369586 3.256156 0.000000 34 H 9.999099 2.600516 1.779358 0.000000 35 H 8.256445 3.058757 4.262029 4.741588 0.000000 36 H 9.987111 2.497360 4.715208 4.522344 1.776240 37 H 9.040369 2.474290 4.856385 4.871163 1.774280 38 H 8.723044 4.031856 2.596454 3.461519 3.484996 39 H 10.528570 4.315729 4.525101 4.584247 3.534329 40 H 13.942934 4.493107 6.144179 4.648418 6.436419 41 H 13.002581 5.802411 6.596360 6.119039 5.548154 42 H 11.839222 4.892459 3.584403 2.543486 6.828144 43 H 6.628301 5.144177 4.653395 5.377512 5.922757 44 H 11.053471 6.954758 4.765519 5.186501 7.110545 45 H 4.580010 6.833837 5.925960 7.088971 6.692458 46 H 4.595550 5.574327 4.499553 6.019999 3.817466 47 H 2.674580 8.948336 7.723577 9.136978 8.185922 48 H 2.674461 8.048931 6.713483 8.357940 6.079766 36 37 38 39 40 36 H 0.000000 37 H 1.772524 0.000000 38 H 3.982312 4.816596 0.000000 39 H 3.160149 4.701539 2.406413 0.000000 40 H 4.931504 6.134017 6.046092 4.950184 0.000000 41 H 4.512237 6.279927 4.760999 2.499110 4.299184 42 H 6.394373 7.165979 4.507796 5.347312 4.652346 43 H 6.816712 5.600092 6.650935 8.331312 9.351449 44 H 7.243362 8.325618 3.662911 4.641580 7.103299 45 H 7.993866 6.723053 7.464590 9.304708 11.184115 46 H 5.525699 4.927369 4.384813 6.004775 9.487105 47 H 9.727188 8.518738 8.831498 10.745675 13.287578 48 H 7.842478 7.202733 6.458663 8.073896 11.916417 41 42 43 44 45 41 H 0.000000 42 H 6.220878 0.000000 43 H 10.473262 7.597316 0.000000 44 H 5.766888 4.166227 9.282418 0.000000 45 H 11.649723 9.225440 2.254534 10.104643 0.000000 46 H 8.470009 7.992458 4.790796 7.434110 4.296548 47 H 13.197578 11.123576 4.700424 11.283028 2.453001 48 H 10.512642 10.147289 6.340300 8.985940 4.958863 46 47 48 46 H 0.000000 47 H 4.957018 0.000000 48 H 2.480031 4.305244 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759054 0.0624496 0.0596314 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8285077793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= -0.000039 0.000011 -0.000132 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 3.89D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2269 2111. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3531 230. Error on total polarization charges = 0.01046 SCF Done: E(RPBE1PBE) = -1793.75085363 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 0.000041941 -0.000018662 0.000063477 2 9 -0.000002803 -0.000003571 0.000015889 3 9 0.000010911 0.000004540 -0.000002636 4 8 -0.000082651 0.000054252 0.000018450 5 7 0.000011544 -0.000023617 -0.000038928 6 7 -0.000038816 0.000001636 -0.000010891 7 7 0.000015716 0.000000088 0.000014906 8 7 -0.000005265 0.000033353 0.000055963 9 7 0.000027770 0.000026526 -0.000015403 10 6 0.000003331 0.000041371 -0.000041985 11 6 0.000009323 -0.000017594 0.000032576 12 6 -0.000010157 -0.000003536 0.000011920 13 6 0.000013568 -0.000011891 0.000088740 14 6 0.000002542 0.000011883 0.000015135 15 6 0.000004287 0.000010365 -0.000087927 16 6 0.000019848 0.000019449 -0.000064703 17 6 -0.000025925 0.000003301 -0.000026281 18 6 0.000055528 0.000004450 0.000025275 19 6 -0.000011779 -0.000005222 -0.000005949 20 6 0.000042758 0.000018844 -0.000011449 21 6 -0.000030171 0.000000476 0.000025782 22 6 -0.000033409 -0.000009568 -0.000029731 23 6 -0.000033053 -0.000016188 0.000031525 24 6 -0.000026377 -0.000003290 -0.000006278 25 6 0.000017013 -0.000042266 -0.000053366 26 6 -0.000020610 -0.000007752 0.000014923 27 6 0.000009522 -0.000015017 0.000015346 28 6 0.000043453 0.000011064 -0.000015486 29 6 -0.000005756 0.000012978 -0.000029182 30 6 -0.000004990 0.000008725 0.000012939 31 6 -0.000031176 -0.000039528 0.000017610 32 1 -0.000007529 0.000005685 -0.000011451 33 1 -0.000004875 0.000005565 -0.000004337 34 1 0.000010311 -0.000008005 -0.000002873 35 1 0.000002298 -0.000001393 -0.000008621 36 1 0.000002285 -0.000002541 -0.000003155 37 1 0.000002897 0.000000551 -0.000002605 38 1 0.000042128 -0.000032628 0.000018732 39 1 -0.000007772 0.000001828 -0.000004468 40 1 0.000002276 0.000000469 0.000000139 41 1 -0.000002245 0.000003149 0.000001868 42 1 0.000005562 -0.000021834 -0.000003747 43 1 -0.000007238 -0.000009293 0.000001406 44 1 -0.000000398 0.000003188 0.000007637 45 1 0.000005765 0.000007919 -0.000010883 46 1 -0.000002507 0.000002710 -0.000001256 47 1 -0.000007194 -0.000001653 -0.000004985 48 1 0.000000120 0.000000685 0.000008336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088740 RMS 0.000024373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075160 RMS 0.000013817 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= -4.15D-07 DEPred=-4.78D-07 R= 8.69D-01 Trust test= 8.69D-01 RLast= 1.25D-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 0.02029 Eigenvalues --- 0.02073 0.02085 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 0.02654 Eigenvalues --- 0.02878 0.02933 0.03880 0.04859 0.04911 Eigenvalues --- 0.05389 0.05617 0.05692 0.05793 0.05862 Eigenvalues --- 0.06736 0.07780 0.08397 0.09346 0.12793 Eigenvalues --- 0.14656 0.15956 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16011 0.16028 0.16074 0.16402 0.16988 Eigenvalues --- 0.17648 0.18923 0.19675 0.21983 0.22313 Eigenvalues --- 0.22627 0.23160 0.23379 0.23635 0.24104 Eigenvalues --- 0.24295 0.24708 0.24815 0.24930 0.24999 Eigenvalues --- 0.25001 0.25145 0.25419 0.25752 0.25976 Eigenvalues --- 0.26747 0.27781 0.29042 0.29503 0.30399 Eigenvalues --- 0.31805 0.33024 0.33334 0.33972 0.34434 Eigenvalues --- 0.34445 0.34495 0.34583 0.34780 0.35046 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 0.41133 0.41594 0.41679 0.42405 Eigenvalues --- 0.42947 0.43111 0.45109 0.45602 0.46333 Eigenvalues --- 0.46745 0.46869 0.47575 0.47621 0.47685 Eigenvalues --- 0.48164 0.48410 0.49073 0.49643 0.52302 Eigenvalues --- 0.53227 0.54053 0.55626 0.56963 0.60661 Eigenvalues --- 0.62979 0.65297 1.26488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.92792078D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11669 0.35311 -0.34952 -0.24547 0.03080 RFO-DIIS coefs: 0.02270 0.03046 0.00984 0.01151 0.01988 Iteration 1 RMS(Cart)= 0.00156297 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000122 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 3.30111 0.00006 0.00012 0.00010 0.00022 3.30133 R2 3.23279 -0.00003 0.00000 -0.00008 -0.00008 3.23271 R3 2.55173 0.00001 0.00004 0.00000 0.00004 2.55177 R4 2.53089 -0.00001 -0.00007 0.00002 -0.00005 2.53084 R5 2.65418 -0.00004 -0.00008 0.00000 -0.00008 2.65410 R6 1.84553 -0.00004 0.00001 -0.00006 -0.00004 1.84549 R7 2.55032 -0.00001 -0.00007 0.00002 -0.00005 2.55027 R8 2.73664 -0.00004 -0.00003 -0.00002 -0.00005 2.73659 R9 2.53379 0.00001 0.00008 -0.00004 0.00005 2.53384 R10 2.45371 -0.00001 -0.00002 -0.00000 -0.00002 2.45369 R11 2.60090 0.00004 0.00005 0.00003 0.00008 2.60098 R12 2.49971 -0.00001 0.00000 -0.00002 -0.00001 2.49970 R13 2.50118 0.00001 -0.00007 0.00008 0.00001 2.50119 R14 2.55585 0.00005 0.00003 0.00005 0.00008 2.55593 R15 2.19707 0.00004 0.00002 0.00001 0.00003 2.19710 R16 2.94772 0.00003 0.00013 -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 2.84344 -0.00000 -0.00000 -0.00001 -0.00001 2.84343 R21 2.06803 -0.00000 -0.00007 0.00005 -0.00002 2.06801 R22 2.06560 -0.00000 0.00000 -0.00001 -0.00001 2.06559 R23 2.05973 -0.00001 -0.00005 0.00002 -0.00003 2.05970 R24 2.63662 -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 0.00002 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 2.61649 0.00001 -0.00004 0.00004 -0.00000 2.61649 R30 2.62901 -0.00002 -0.00003 -0.00003 -0.00005 2.62895 R31 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04878 R32 2.59447 -0.00001 -0.00002 -0.00000 -0.00002 2.59446 R33 2.77708 -0.00001 0.00004 -0.00005 -0.00001 2.77706 R34 2.62022 -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 -0.00002 2.04318 R39 2.04225 -0.00000 0.00001 -0.00002 -0.00000 2.04224 R40 2.65090 0.00001 0.00004 -0.00000 0.00004 2.65094 R41 2.65003 -0.00001 0.00012 -0.00010 0.00002 2.65006 R42 2.04368 0.00000 -0.00002 0.00002 -0.00000 2.04367 R43 2.61611 0.00003 -0.00003 0.00007 0.00004 2.61614 R44 2.05019 -0.00001 -0.00002 -0.00002 -0.00004 2.05015 R45 2.61785 0.00000 -0.00006 0.00004 -0.00001 2.61783 R46 2.04874 0.00000 -0.00004 0.00003 -0.00001 2.04873 R47 2.65017 -0.00001 0.00008 -0.00007 0.00000 2.65017 R48 2.04984 -0.00001 0.00001 -0.00002 -0.00002 2.04982 R49 2.64794 0.00001 0.00004 -0.00001 0.00003 2.64797 R50 2.05010 -0.00001 0.00002 -0.00004 -0.00002 2.05008 R51 2.69920 -0.00001 -0.00007 0.00002 -0.00005 2.69915 A1 1.56383 -0.00001 -0.00003 -0.00002 -0.00005 1.56379 A2 1.86897 0.00002 -0.00018 0.00025 0.00007 1.86904 A3 2.09779 -0.00003 0.00001 0.00002 0.00003 2.09782 A4 1.91092 0.00002 0.00007 -0.00005 0.00001 1.91093 A5 2.27375 0.00000 -0.00005 0.00003 -0.00002 2.27373 A6 1.95549 -0.00000 0.00001 -0.00000 0.00000 1.95549 A7 1.79351 -0.00001 -0.00015 0.00016 0.00000 1.79351 A8 1.79148 -0.00001 -0.00014 0.00010 -0.00005 1.79144 A9 1.87356 0.00002 -0.00016 0.00024 0.00008 1.87364 A10 1.90472 -0.00001 -0.00008 0.00011 0.00003 1.90475 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 1.90858 0.00000 0.00009 -0.00010 -0.00001 1.90857 A14 1.92488 0.00000 0.00013 -0.00013 0.00001 1.92489 A15 1.94162 0.00002 0.00000 0.00005 0.00006 1.94168 A16 1.96936 0.00001 -0.00007 0.00008 0.00002 1.96938 A17 1.85547 -0.00001 -0.00004 -0.00004 -0.00009 1.85538 A18 1.92040 -0.00003 -0.00003 -0.00010 -0.00014 1.92027 A19 1.90053 0.00000 0.00011 -0.00008 0.00002 1.90055 A20 1.87293 0.00001 0.00004 0.00009 0.00013 1.87306 A21 1.94438 -0.00008 0.00002 -0.00015 -0.00013 1.94425 A22 1.89341 0.00001 0.00002 -0.00002 -0.00000 1.89341 A23 1.87740 0.00003 -0.00007 0.00014 0.00008 1.87748 A24 1.89606 0.00002 0.00002 -0.00001 0.00001 1.89607 A25 1.94590 0.00002 -0.00000 0.00002 0.00002 1.94592 A26 1.90576 -0.00001 0.00001 0.00002 0.00003 1.90579 A27 2.14664 0.00004 0.00013 0.00001 0.00014 2.14678 A28 2.10656 -0.00002 -0.00007 -0.00001 -0.00008 2.10648 A29 2.02998 -0.00002 -0.00006 0.00000 -0.00006 2.02992 A30 1.92509 0.00001 0.00005 0.00001 0.00006 1.92515 A31 1.93065 0.00001 -0.00003 0.00005 0.00002 1.93067 A32 1.92006 -0.00001 -0.00004 -0.00002 -0.00006 1.92000 A33 1.89961 -0.00000 0.00001 0.00000 0.00001 1.89962 A34 1.89649 -0.00000 0.00001 -0.00003 -0.00002 1.89647 A35 1.89120 -0.00000 -0.00001 -0.00000 -0.00001 1.89119 A36 1.98264 -0.00001 -0.00000 -0.00001 -0.00002 1.98262 A37 2.10948 -0.00000 0.00004 -0.00004 0.00000 2.10948 A38 2.19077 0.00001 -0.00004 0.00005 0.00001 2.19078 A39 2.08242 0.00000 0.00007 -0.00007 0.00000 2.08242 A40 2.04294 -0.00002 -0.00011 0.00004 -0.00006 2.04288 A41 2.15782 0.00002 0.00003 0.00003 0.00006 2.15789 A42 2.13394 0.00001 0.00004 -0.00001 0.00003 2.13397 A43 2.05650 0.00001 -0.00004 0.00006 0.00002 2.05652 A44 2.09271 -0.00001 0.00000 -0.00005 -0.00005 2.09266 A45 2.00091 -0.00001 -0.00001 -0.00002 -0.00003 2.00087 A46 2.07724 -0.00000 0.00007 -0.00006 0.00000 2.07724 A47 2.20503 0.00001 -0.00006 0.00009 0.00003 2.20506 A48 2.04864 0.00000 0.00001 -0.00001 0.00000 2.04865 A49 2.11058 -0.00000 0.00003 -0.00002 0.00001 2.11060 A50 2.12396 0.00000 -0.00005 0.00003 -0.00002 2.12394 A51 2.06650 0.00000 0.00000 0.00001 0.00002 2.06652 A52 2.12153 0.00000 0.00003 -0.00001 0.00001 2.12154 A53 2.09516 -0.00000 -0.00003 0.00000 -0.00003 2.09513 A54 1.92686 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0.00025 -0.00032 -0.00007 -3.11733 D61 1.06339 -0.00000 0.00022 -0.00036 -0.00013 1.06325 D62 -1.02541 -0.00000 0.00027 -0.00036 -0.00009 -1.02551 D63 1.92105 0.00000 -0.00036 0.00032 -0.00004 1.92102 D64 -1.24870 -0.00000 -0.00037 0.00008 -0.00028 -1.24899 D65 -2.18233 0.00001 -0.00042 0.00038 -0.00005 -2.18238 D66 0.93110 0.00001 -0.00043 0.00014 -0.00030 0.93080 D67 -0.11699 0.00000 -0.00029 0.00027 -0.00002 -0.11702 D68 2.99644 -0.00000 -0.00030 0.00003 -0.00027 2.99617 D69 -0.00157 0.00000 0.00002 0.00012 0.00014 -0.00143 D70 3.14093 0.00000 -0.00005 0.00023 0.00018 3.14110 D71 3.13591 0.00000 0.00012 -0.00014 -0.00001 3.13589 D72 -0.00478 0.00000 0.00006 -0.00003 0.00002 -0.00476 D73 3.14146 -0.00000 0.00006 -0.00018 -0.00012 3.14134 D74 0.00823 -0.00000 0.00004 -0.00015 -0.00010 0.00813 D75 0.00388 -0.00000 -0.00005 0.00007 0.00003 0.00391 D76 -3.12934 0.00000 -0.00006 0.00011 0.00004 -3.12930 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 0.00218 -0.00000 -0.00003 -0.00000 -0.00003 0.00214 D80 -3.13947 0.00000 -0.00001 -0.00000 -0.00001 -3.13947 D81 -0.00051 -0.00000 0.00001 -0.00008 -0.00006 -0.00057 D82 -3.14084 0.00000 0.00004 -0.00002 0.00002 -3.14082 D83 3.13255 -0.00000 0.00003 -0.00011 -0.00008 3.13247 D84 -0.00778 -0.00000 0.00005 -0.00005 -0.00000 -0.00778 D85 0.00171 0.00000 0.00016 -0.00014 0.00002 0.00172 D86 -3.13514 -0.00000 -0.00011 -0.00013 -0.00024 -3.13538 D87 3.13933 0.00000 0.00011 0.00003 0.00014 3.13947 D88 0.00248 -0.00000 -0.00016 0.00004 -0.00012 0.00236 D89 -3.04669 -0.00001 -0.00127 -0.00061 -0.00188 -3.04856 D90 0.09530 -0.00001 -0.00129 -0.00066 -0.00195 0.09335 D91 0.09903 -0.00001 -0.00122 -0.00079 -0.00200 0.09702 D92 -3.04217 -0.00001 -0.00124 -0.00084 -0.00208 -3.04425 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 -0.00235 0.00000 0.00002 0.00004 0.00005 -0.00229 D99 -0.00212 -0.00000 0.00003 -0.00004 -0.00001 -0.00212 D100 3.13800 0.00000 -0.00001 -0.00002 -0.00002 3.13798 D101 -3.13672 -0.00000 -0.00008 -0.00008 -0.00016 -3.13687 D102 0.01199 -0.00000 -0.00018 -0.00014 -0.00031 0.01167 D103 0.00448 -0.00000 -0.00006 -0.00002 -0.00008 0.00440 D104 -3.13000 -0.00000 -0.00016 -0.00008 -0.00024 -3.13024 D105 3.13769 0.00000 0.00007 0.00006 0.00013 3.13782 D106 -0.00199 0.00000 0.00005 0.00007 0.00011 -0.00188 D107 -0.00352 0.00000 0.00005 0.00000 0.00005 -0.00346 D108 3.13999 0.00000 0.00003 0.00001 0.00004 3.14002 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 3.13222 0.00000 0.00014 0.00006 0.00019 3.13242 D112 -0.00593 0.00000 0.00008 0.00006 0.00014 -0.00579 D113 0.00046 0.00000 -0.00001 0.00003 0.00002 0.00048 D114 -3.13982 -0.00000 -0.00002 -0.00002 -0.00003 -3.13986 D115 3.14011 0.00000 0.00001 0.00003 0.00003 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 3.13740 0.00000 0.00005 0.00003 0.00008 3.13749 D120 -0.00283 0.00000 0.00002 0.00006 0.00008 -0.00275 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 0.000075 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.009232 0.000006 NO RMS Displacement 0.001563 0.000004 NO Predicted change in Energy=-1.794021D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751559 -1.690055 2.573362 2 9 0 -3.566729 -1.120420 1.734501 3 9 0 -6.996311 -1.101245 -1.443085 4 8 0 -0.861431 0.284683 -1.251393 5 7 0 -2.133603 2.035553 0.727099 6 7 0 1.550191 -1.021937 0.234631 7 7 0 -1.831515 2.734793 -0.386940 8 7 0 -3.512177 3.734539 0.731335 9 7 0 8.650187 0.930926 -1.678072 10 6 0 -1.553527 -0.209970 -0.133847 11 6 0 -0.884690 -1.561024 0.267041 12 6 0 -1.432823 0.804158 1.026566 13 6 0 -3.028378 -0.454589 -0.474942 14 6 0 -0.802871 -2.514643 -0.926085 15 6 0 0.479258 -1.379416 0.875915 16 6 0 -3.962652 -0.893874 0.463545 17 6 0 -3.504017 -0.246989 -1.771150 18 6 0 2.651079 -0.965354 1.058806 19 6 0 -5.297069 -1.118384 0.170265 20 6 0 -4.834815 -0.458891 -2.116786 21 6 0 -3.137221 2.641926 1.377437 22 6 0 2.403486 -1.295784 2.368173 23 6 0 -5.710268 -0.891485 -1.133704 24 6 0 3.946791 -0.567182 0.491185 25 6 0 -2.688131 3.741704 -0.341167 26 6 0 5.125584 -0.595966 1.251126 27 6 0 4.014887 -0.145741 -0.844604 28 6 0 6.335692 -0.211531 0.699382 29 6 0 5.220065 0.240282 -1.408147 30 6 0 6.389635 0.210326 -0.636986 31 6 0 7.635895 0.607196 -1.210973 32 1 0 -1.526798 -2.006311 1.033203 33 1 0 -0.375564 1.035534 1.179713 34 1 0 -1.849780 0.404717 1.951000 35 1 0 -0.147190 -2.103483 -1.695056 36 1 0 -1.793881 -2.677437 -1.357373 37 1 0 -0.403793 -3.480587 -0.606116 38 1 0 -1.063738 1.237941 -1.315392 39 1 0 -2.796328 0.083335 -2.523133 40 1 0 -5.985713 -1.458015 0.934640 41 1 0 -5.191609 -0.294698 -3.127264 42 1 0 -3.549871 2.263465 2.302361 43 1 0 3.086239 -1.324571 3.205401 44 1 0 -2.709243 4.503751 -1.108244 45 1 0 5.104870 -0.927539 2.283903 46 1 0 3.104454 -0.124689 -1.432845 47 1 0 7.241519 -0.238478 1.295505 48 1 0 5.261941 0.566275 -2.442019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435739 0.000000 3 F 8.746888 4.675410 0.000000 4 O 4.596747 4.267143 6.292400 0.000000 5 N 5.060930 3.609553 6.180221 2.932302 0.000000 6 N 2.560051 5.333121 8.709979 3.119527 4.812600 7 N 5.917343 4.730132 6.519643 2.773334 1.349547 8 N 7.141340 4.957817 6.344455 4.781126 2.187930 9 N 9.345189 12.849385 15.779666 9.543090 11.103836 10 C 3.851371 2.893549 5.668543 1.404488 2.473882 11 C 2.830738 3.088835 6.363006 2.390150 3.834946 12 C 3.658580 2.959514 6.378255 2.405294 1.448139 13 C 5.010635 2.369555 4.135210 2.417655 2.906257 14 C 3.916929 4.081849 6.373671 2.818773 5.020773 15 C 1.746989 4.144184 7.831940 3.015313 4.302466 16 C 5.225804 1.350336 3.589057 3.734646 3.463586 17 C 6.250372 3.613365 3.610194 2.745192 3.650929 18 C 2.535202 6.256336 9.967450 4.386039 5.657620 19 C 6.533574 2.332577 2.343207 4.864626 4.501655 20 C 7.397353 4.108293 2.353414 4.133955 4.648277 21 C 5.942972 3.803580 6.071182 4.200780 1.340849 22 C 1.710676 6.006309 10.144936 5.124335 5.863114 23 C 7.492347 3.588004 1.339263 4.990835 4.982236 24 C 3.975653 7.635764 11.125562 5.184714 6.618239 25 C 7.059034 5.359159 6.574861 4.014516 2.087976 26 C 4.698663 8.721526 12.427970 6.548473 7.739205 27 C 4.971590 8.067383 11.068769 4.912150 6.710605 28 C 6.072922 9.997774 13.532334 7.473308 8.762369 29 C 6.288574 9.430561 12.289864 6.083678 7.865031 30 C 6.760598 10.321047 13.474182 7.277430 8.822572 31 C 8.184902 11.711500 14.733435 8.503540 10.061780 32 H 2.768216 2.331939 6.071798 3.303141 4.098607 33 H 3.262131 3.890946 7.434998 2.590390 2.072583 34 H 3.397406 2.306692 6.346221 3.353589 2.058669 35 H 4.381560 4.941813 6.926647 2.531860 5.190789 36 H 4.785903 3.889341 5.436635 3.107225 5.164563 37 H 3.827523 4.588359 7.058546 3.847476 5.932749 38 H 5.195275 4.596594 6.378364 0.976589 2.439788 39 H 6.458071 4.491102 4.495509 2.324153 3.848944 40 H 6.937586 2.570065 2.608097 5.837294 5.204502 41 H 8.352570 5.192188 2.596907 4.754473 5.444041 42 H 5.848596 3.431243 6.101442 4.875700 2.130542 43 H 2.446177 6.816686 11.104779 6.167399 6.684248 44 H 7.993411 6.359857 7.064493 4.608192 3.129192 45 H 4.429056 8.691126 12.663302 7.040210 7.974901 46 H 4.902671 7.451727 10.147868 3.991085 6.063765 47 H 6.771970 10.853053 14.524464 8.509888 9.663707 48 H 7.112568 9.911290 12.411416 6.244404 8.179007 6 7 8 9 10 6 N 0.000000 7 N 5.092672 0.000000 8 N 6.964076 2.252700 0.000000 9 N 7.608025 10.713871 12.711750 0.000000 10 C 3.229262 2.968663 4.488207 10.382777 0.000000 11 C 2.494055 4.447271 5.929777 10.045255 1.559937 12 C 3.586107 2.425759 3.605275 10.440222 1.545827 13 C 4.667834 3.407694 4.386110 11.821846 1.533418 14 C 3.018665 5.376371 7.009969 10.089487 2.550029 15 C 1.298436 4.884793 6.488837 8.867052 2.553320 16 C 5.519080 4.293285 4.657988 12.922853 2.574585 17 C 5.492606 3.688404 4.702666 12.211503 2.546869 18 C 1.376379 5.989568 7.757703 6.861171 4.435283 19 C 6.848242 5.212247 5.201106 14.217664 3.864169 20 C 6.827480 4.712938 5.238895 13.563529 3.841986 21 C 6.058195 2.196933 1.323572 12.296611 3.595188 22 C 2.314110 6.463082 7.935896 7.768630 4.805938 23 C 7.389427 5.362114 5.450695 14.485861 4.329281 24 C 2.452817 6.712896 8.613866 5.391840 5.547231 25 C 6.402124 1.322783 1.352540 11.757773 4.116556 26 C 3.741410 7.885331 9.676486 4.830572 6.832106 27 C 2.829698 6.533556 8.613759 4.831137 5.613959 28 C 4.875835 8.750097 10.609100 3.509185 7.933098 29 C 4.214248 7.549187 9.645686 3.509357 6.907106 30 C 5.069359 8.603648 10.598974 2.590988 7.970171 31 C 6.463716 9.738457 11.740202 1.162657 9.288349 32 H 3.327848 4.958601 6.081958 10.933865 2.142326 33 H 2.972356 2.731608 4.162213 9.467949 2.159703 34 H 4.067071 3.300842 3.916486 11.121887 2.193671 35 H 2.788286 5.287441 7.161914 9.306007 2.828524 36 H 4.056843 5.498671 6.959072 11.054487 2.764630 37 H 3.251134 6.381017 7.969245 10.128430 3.498837 38 H 3.787116 1.921476 4.051783 9.725540 1.931939 39 H 5.264895 3.538985 4.943207 11.508920 2.709109 40 H 7.580900 6.048436 5.755200 15.057984 4.726897 41 H 7.568559 5.289369 5.826151 13.971315 4.712045 42 H 6.409369 3.226025 2.152580 12.901974 4.004794 43 H 3.358051 7.318993 8.674946 7.739063 5.824117 44 H 7.104880 2.102355 2.149521 11.921679 4.950181 45 H 4.104165 8.286104 9.919624 5.632087 7.120019 46 H 2.449747 5.799513 7.959719 5.650629 4.836472 47 H 5.842129 9.694891 11.478028 3.491993 8.910482 48 H 4.843961 7.696944 9.853589 3.492391 7.237459 11 12 13 14 15 11 C 0.000000 12 C 2.543898 0.000000 13 C 2.523913 2.526809 0.000000 14 C 1.529586 3.901811 3.065980 0.000000 15 C 1.504680 2.906329 3.870870 2.485921 0.000000 16 C 3.155560 3.098441 1.395205 3.813421 4.487357 17 C 3.569564 3.636202 1.396240 3.626648 4.914858 18 C 3.671972 4.450896 5.905040 4.274326 2.218491 19 C 4.435581 4.400206 2.450280 4.832115 5.825121 20 C 4.743502 4.800989 2.441083 4.679792 6.167901 21 C 4.896087 2.530903 3.609925 6.111106 5.431541 22 C 3.911164 4.574597 6.188380 4.755889 2.436489 23 C 5.069179 5.083159 2.795958 5.173035 6.525862 24 C 4.937730 5.577406 7.042660 5.325463 3.582112 25 C 5.633937 3.475006 4.212189 6.560352 6.143250 26 C 6.166292 6.709954 8.335850 6.600618 4.726830 27 C 5.219639 5.837905 7.059718 5.369276 4.121021 28 C 7.358122 7.841461 9.440547 7.674996 5.974357 29 C 6.581716 7.106807 8.330097 6.640614 5.505961 30 C 7.541270 8.019407 9.442846 7.696830 6.304657 31 C 8.915496 9.342752 10.742245 9.002212 7.714867 32 H 1.094343 2.812048 2.633835 2.149717 2.107605 33 H 2.798981 1.093063 3.463491 4.149788 2.579728 34 H 2.762473 1.089948 2.830670 4.230402 3.124637 35 H 2.165177 4.185027 3.536775 1.091002 2.743465 36 H 2.170651 4.234977 2.691416 1.092983 3.440871 37 H 2.162958 4.699318 4.007782 1.093019 2.718661 38 H 3.220305 2.410219 2.725954 3.781733 3.746095 39 H 3.760764 3.870283 2.130328 3.643339 4.941926 40 H 5.145556 5.084750 3.426313 5.607193 6.465716 41 H 5.628006 5.708788 3.426361 5.388355 7.025724 42 H 5.086496 2.870387 3.920865 6.387425 5.615979 43 H 4.945518 5.449838 7.189599 5.797468 3.496550 44 H 6.480888 4.457987 5.008798 7.274977 6.979619 45 H 6.351682 6.879034 8.601432 6.908280 4.856224 46 H 4.567925 5.243886 6.215951 4.608240 3.714346 47 H 8.297116 8.740917 10.423626 8.650353 6.870660 48 H 7.045955 7.543709 8.581430 6.969366 6.137463 16 17 18 19 20 16 C 0.000000 17 C 2.371217 0.000000 18 C 6.640850 6.812481 0.000000 19 C 1.384588 2.782707 7.999123 0.000000 20 C 2.758258 1.391183 8.147361 2.424709 0.000000 21 C 3.744118 4.288819 6.827768 4.501349 4.970561 22 C 6.657090 7.289208 1.372927 8.010044 8.556181 23 C 2.367566 2.385216 8.644343 1.386562 1.385643 24 C 7.916236 7.793281 1.469559 9.265838 9.161323 25 C 4.874480 4.315113 7.254204 5.539728 5.040444 26 C 9.127162 9.150189 2.509305 10.491562 10.515283 27 C 8.118626 7.576453 2.480868 9.417458 8.946157 28 C 10.323619 10.145179 3.778069 11.680046 11.522682 29 C 9.439906 8.745216 3.760200 10.721355 10.104039 30 C 10.469015 9.968942 4.270215 11.789664 11.341337 31 C 11.814547 11.186646 5.698526 13.120480 12.548929 32 H 2.737775 3.856035 4.305683 3.968377 4.822853 33 H 4.135543 4.487725 3.630253 5.466220 5.743268 34 H 2.891901 4.125000 4.788615 4.168291 5.118900 35 H 4.547578 3.836749 4.087713 5.565168 4.985616 36 H 3.346701 3.000475 5.341050 4.127547 3.840043 37 H 4.527774 4.628698 4.293088 5.488799 5.571958 38 H 4.014095 2.892697 4.928609 5.067597 4.212184 39 H 3.351939 1.084166 6.603353 3.866811 2.148152 40 H 2.152432 3.866097 8.651723 1.083443 3.410867 41 H 3.842299 2.165477 8.915196 3.400483 1.084126 42 H 3.677013 4.785183 7.100950 4.362962 5.347070 43 H 7.575628 8.328188 2.219521 8.918207 9.582180 44 H 5.759854 4.862165 7.958660 6.319797 5.492088 45 H 9.248503 9.540416 2.742879 10.616224 10.880397 46 H 7.357441 6.618255 2.668443 8.610632 7.975679 47 H 11.254117 11.174569 4.653656 12.619690 12.551102 48 H 9.780974 8.829127 4.627987 11.007034 10.153877 21 22 23 24 25 21 C 0.000000 22 C 6.869247 0.000000 23 C 5.040972 8.846445 0.000000 24 C 7.827327 2.536875 9.798175 0.000000 25 C 2.089208 7.657765 5.588191 7.954967 0.000000 26 C 8.875463 3.024460 11.099119 1.402816 9.077716 27 C 7.991320 3.773744 9.757988 1.402349 7.765058 28 C 9.916554 4.407121 12.203593 2.424186 9.906573 29 C 9.130804 4.955119 10.992196 2.425013 8.714239 30 C 10.036511 5.214282 12.160114 2.800853 9.744946 31 C 11.264990 6.618891 13.430267 4.229183 10.824380 32 H 4.931336 4.211190 4.841461 5.685513 6.023061 33 H 3.200990 3.817145 6.125714 4.661065 3.870969 34 H 2.644161 4.599566 5.108709 6.056062 4.134290 35 H 6.395264 4.864992 5.721179 4.888820 6.515797 36 H 6.130201 5.779840 4.310189 6.389497 6.560314 37 H 6.992230 4.636871 5.927939 5.349728 7.579570 38 H 3.677204 5.657743 5.114461 5.623842 3.139521 39 H 4.677290 7.270825 3.372215 7.414779 4.261027 40 H 5.011935 8.512344 2.162146 9.982229 6.287989 41 H 5.756440 9.428015 2.144631 9.832486 5.506567 42 H 1.081202 6.936501 5.140775 8.215404 3.148973 43 H 7.603026 1.080709 9.818041 2.946380 8.461007 44 H 3.134990 8.477032 6.173765 8.519116 1.081466 45 H 9.027448 2.727670 11.342334 2.164449 9.456410 46 H 7.383112 4.038633 8.853066 2.146445 7.049454 47 H 10.771336 5.067058 13.193796 3.407375 10.822130 48 H 9.457404 5.897116 11.145677 3.408523 8.814793 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.384404 2.788254 0.000000 29 C 2.789261 1.385297 2.427023 0.000000 30 C 2.410996 2.410253 1.402409 1.401243 0.000000 31 C 3.716341 3.716563 2.451590 2.451477 1.428331 32 H 6.803731 6.139882 8.071643 7.518479 8.388857 33 H 5.738425 4.976879 6.843014 6.216149 7.053317 34 H 7.081447 6.520178 8.303509 7.829024 8.638485 35 H 6.225331 4.677489 7.165234 5.863700 7.014507 36 H 7.682174 6.357216 8.740761 7.596782 8.707932 37 H 6.507258 5.541011 7.603402 6.790869 7.731395 38 H 6.946793 5.284756 7.804604 6.363183 7.554402 39 H 8.801317 7.018730 9.688412 8.095083 9.378464 40 H 11.149181 10.242059 12.386529 11.573345 12.585810 41 H 11.211849 9.486427 12.146144 10.566197 11.856718 42 H 9.194834 8.540095 10.315983 9.735138 10.566405 43 H 2.917016 4.319094 4.251816 5.318534 5.294551 44 H 9.641486 8.179316 10.359162 9.007832 10.071999 45 H 1.084895 3.403943 2.130328 3.874056 3.387765 46 H 3.392753 1.084139 3.872316 2.147003 3.396769 47 H 2.146380 3.872961 1.084718 3.409579 2.159086 48 H 3.874109 2.147986 3.409739 1.084857 2.157901 31 32 33 34 35 31 C 0.000000 32 H 9.788855 0.000000 33 H 8.371518 3.255707 0.000000 34 H 10.000855 2.599947 1.779362 0.000000 35 H 8.255818 3.058783 4.262614 4.741688 0.000000 36 H 9.986537 2.497318 4.715356 4.521960 1.776244 37 H 9.039492 2.474267 4.856473 4.870863 1.774274 38 H 8.723093 4.031811 2.596171 3.461422 3.485588 39 H 10.527462 4.315768 4.525246 4.584442 3.533527 40 H 13.943348 4.493581 6.144235 4.648516 6.435859 41 H 13.001171 5.802581 6.596504 6.119295 5.546989 42 H 11.840950 4.892298 3.583906 2.543366 6.828456 43 H 6.628382 5.144251 4.653771 5.378498 5.922520 44 H 11.055115 6.954486 4.765431 5.186495 7.110838 45 H 4.579919 6.834253 5.925204 7.088927 6.693213 46 H 4.595523 5.574082 4.503565 6.022883 3.815439 47 H 2.674533 8.948599 7.723760 9.137565 8.186252 48 H 2.674473 8.048748 6.717039 8.360699 6.078179 36 37 38 39 40 36 H 0.000000 37 H 1.772507 0.000000 38 H 3.983096 4.816960 0.000000 39 H 3.160025 4.701139 2.406994 0.000000 40 H 4.930697 6.133723 6.046211 4.950165 0.000000 41 H 4.511598 6.279272 4.761427 2.499051 4.299183 42 H 6.394502 7.165974 4.507848 5.348475 4.653321 43 H 6.816504 5.599678 6.650289 8.330840 9.352779 44 H 7.243577 8.325676 3.662801 4.642152 7.102907 45 H 7.994611 6.724258 7.462972 9.303676 11.184943 46 H 5.524121 4.924767 4.386842 6.004268 9.487565 47 H 9.727525 8.519286 8.830283 10.744484 13.288234 48 H 7.841094 7.200568 6.460235 8.073135 11.916766 41 42 43 44 45 41 H 0.000000 42 H 6.222566 0.000000 43 H 10.473111 7.597858 0.000000 44 H 5.767469 4.166265 9.282483 0.000000 45 H 11.648979 9.224283 2.254255 10.102769 0.000000 46 H 8.469039 7.995942 4.790968 7.438205 4.296562 47 H 13.196467 11.123290 4.700389 11.282040 2.452958 48 H 10.511306 10.150745 6.340531 8.990131 4.958880 46 47 48 46 H 0.000000 47 H 4.957030 0.000000 48 H 2.480043 4.305281 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758459 0.0624408 0.0596331 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7684301683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41828268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2296 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2922 1148. Error on total polarization charges = 0.01046 SCF Done: E(RPBE1PBE) = -1793.75085382 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 0.000014625 -0.000001061 0.000016468 2 9 0.000002211 -0.000004979 0.000008611 3 9 -0.000007719 0.000002331 -0.000003467 4 8 -0.000046619 0.000012721 0.000005757 5 7 -0.000012182 0.000009175 0.000004876 6 7 -0.000024409 0.000010121 0.000013982 7 7 -0.000005946 0.000001876 0.000004290 8 7 -0.000016670 -0.000017571 0.000000653 9 7 0.000002522 -0.000017728 0.000001206 10 6 0.000009744 0.000004936 -0.000013502 11 6 0.000004556 0.000016985 0.000004146 12 6 -0.000006316 -0.000010340 -0.000013070 13 6 0.000004613 -0.000009203 0.000034923 14 6 -0.000000655 0.000005717 0.000008916 15 6 0.000005068 -0.000005054 -0.000045327 16 6 0.000024283 0.000008580 -0.000028459 17 6 -0.000006889 0.000005003 -0.000008642 18 6 0.000032795 0.000005937 0.000010538 19 6 -0.000028937 -0.000000881 -0.000021946 20 6 0.000012761 0.000005713 -0.000004882 21 6 0.000010319 0.000000781 0.000020608 22 6 -0.000013599 -0.000013515 -0.000016928 23 6 0.000004997 -0.000007745 0.000030586 24 6 -0.000011128 -0.000008062 -0.000007555 25 6 0.000036543 0.000003254 -0.000008636 26 6 -0.000014221 0.000006089 -0.000007710 27 6 0.000003879 -0.000011484 0.000022942 28 6 0.000004273 0.000001834 -0.000021283 29 6 0.000005474 0.000003057 -0.000007424 30 6 0.000000931 -0.000019875 0.000014761 31 6 -0.000000233 0.000042870 -0.000011334 32 1 -0.000008174 -0.000002128 -0.000000220 33 1 0.000001580 0.000004114 -0.000000245 34 1 0.000007016 -0.000004997 0.000003177 35 1 -0.000000627 0.000001174 -0.000003546 36 1 -0.000002742 -0.000003704 -0.000006696 37 1 0.000004720 -0.000003058 -0.000006753 38 1 0.000019603 -0.000011655 0.000013756 39 1 -0.000002966 0.000005122 0.000001492 40 1 0.000005217 0.000000041 0.000001349 41 1 0.000000370 0.000003924 0.000004133 42 1 0.000000307 -0.000009155 0.000006094 43 1 -0.000002124 -0.000007630 -0.000001037 44 1 -0.000003728 0.000003416 0.000006956 45 1 0.000002655 0.000001871 0.000002160 46 1 -0.000004570 0.000003633 -0.000003445 47 1 -0.000001971 -0.000002019 -0.000003618 48 1 0.000001365 0.000001569 0.000003346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046619 RMS 0.000012779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032987 RMS 0.000007025 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= -1.81D-07 DEPred=-1.79D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.25D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00144 0.00361 0.00449 0.00685 0.00717 Eigenvalues --- 0.00938 0.01016 0.01282 0.01502 0.01647 Eigenvalues --- 0.01703 0.01785 0.01846 0.01981 0.02054 Eigenvalues --- 0.02066 0.02106 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 0.02649 Eigenvalues --- 0.02890 0.03857 0.03999 0.04906 0.04935 Eigenvalues --- 0.05392 0.05621 0.05696 0.05816 0.05883 Eigenvalues --- 0.06783 0.07919 0.08742 0.09365 0.12775 Eigenvalues --- 0.14631 0.15824 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16008 Eigenvalues --- 0.16016 0.16063 0.16126 0.16322 0.16870 Eigenvalues --- 0.17758 0.18938 0.19594 0.21996 0.22270 Eigenvalues --- 0.22619 0.22934 0.23508 0.23695 0.24074 Eigenvalues --- 0.24279 0.24747 0.24893 0.24932 0.24990 Eigenvalues --- 0.25019 0.25183 0.25358 0.25802 0.26015 Eigenvalues --- 0.27392 0.27873 0.28994 0.29429 0.30288 Eigenvalues --- 0.31917 0.33047 0.33403 0.34032 0.34438 Eigenvalues --- 0.34455 0.34494 0.34650 0.34800 0.35048 Eigenvalues --- 0.35383 0.35402 0.35409 0.35478 0.35486 Eigenvalues --- 0.35549 0.35626 0.35834 0.35884 0.36016 Eigenvalues --- 0.36416 0.41314 0.41692 0.41836 0.42415 Eigenvalues --- 0.42873 0.43033 0.44898 0.45427 0.46395 Eigenvalues --- 0.46770 0.46874 0.47447 0.47623 0.47711 Eigenvalues --- 0.48185 0.48269 0.48895 0.50599 0.52389 Eigenvalues --- 0.53271 0.53467 0.55688 0.57058 0.60963 Eigenvalues --- 0.63010 0.65686 1.26742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.64492892D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52299 -0.01902 -0.49550 -0.14647 0.00420 RFO-DIIS coefs: 0.07206 0.04570 0.02176 -0.00641 0.00069 Iteration 1 RMS(Cart)= 0.00153308 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000168 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 3.30133 0.00002 0.00017 0.00003 0.00020 3.30153 R2 3.23271 -0.00001 -0.00022 0.00016 -0.00007 3.23264 R3 2.55177 0.00001 -0.00007 0.00012 0.00004 2.55181 R4 2.53084 0.00001 0.00007 -0.00011 -0.00004 2.53080 R5 2.65410 -0.00003 0.00002 -0.00013 -0.00011 2.65399 R6 1.84549 -0.00002 -0.00001 -0.00002 -0.00004 1.84545 R7 2.55027 0.00000 -0.00013 0.00009 -0.00004 2.55023 R8 2.73659 -0.00001 0.00005 -0.00008 -0.00003 2.73656 R9 2.53384 -0.00001 0.00003 0.00001 0.00003 2.53387 R10 2.45369 -0.00002 0.00011 -0.00015 -0.00004 2.45365 R11 2.60098 0.00002 0.00014 -0.00006 0.00008 2.60106 R12 2.49970 -0.00002 -0.00001 -0.00002 -0.00003 2.49967 R13 2.50119 0.00000 0.00010 -0.00010 -0.00000 2.50119 R14 2.55593 0.00002 0.00013 -0.00006 0.00007 2.55600 R15 2.19710 -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 2.84343 -0.00000 -0.00002 0.00001 -0.00001 2.84342 R21 2.06801 0.00001 -0.00010 0.00008 -0.00002 2.06799 R22 2.06559 0.00000 -0.00001 0.00001 0.00000 2.06559 R23 2.05970 0.00000 -0.00007 0.00005 -0.00002 2.05968 R24 2.63656 -0.00002 -0.00000 -0.00006 -0.00006 2.63649 R25 2.63851 0.00001 0.00013 -0.00006 0.00007 2.63858 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 2.61649 0.00002 0.00001 0.00001 0.00001 2.61651 R30 2.62895 -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 2.04224 -0.00000 0.00001 -0.00001 -0.00000 2.04224 R40 2.65094 -0.00001 0.00013 -0.00011 0.00002 2.65096 R41 2.65006 -0.00002 0.00009 -0.00007 0.00002 2.65007 R42 2.04367 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 2.04873 0.00000 -0.00004 0.00003 -0.00000 2.04872 R47 2.65017 -0.00001 0.00006 -0.00007 -0.00000 2.65017 R48 2.04982 -0.00000 -0.00003 0.00002 -0.00001 2.04981 R49 2.64797 -0.00001 0.00009 -0.00007 0.00002 2.64798 R50 2.05008 -0.00000 -0.00003 0.00001 -0.00001 2.05007 R51 2.69915 0.00001 -0.00015 0.00012 -0.00003 2.69913 A1 1.56379 0.00000 -0.00004 0.00001 -0.00004 1.56375 A2 1.86904 0.00000 -0.00010 0.00012 0.00002 1.86906 A3 2.09782 -0.00002 0.00009 -0.00007 0.00001 2.09784 A4 1.91093 0.00001 0.00005 -0.00002 0.00003 1.91096 A5 2.27373 0.00001 -0.00011 0.00009 -0.00002 2.27371 A6 1.95549 0.00001 -0.00014 0.00017 0.00003 1.95552 A7 1.79351 0.00000 -0.00015 0.00015 -0.00000 1.79351 A8 1.79144 0.00001 -0.00036 0.00035 -0.00001 1.79142 A9 1.87364 0.00001 -0.00015 0.00020 0.00005 1.87369 A10 1.90475 -0.00000 0.00020 -0.00018 0.00002 1.90476 A11 1.93172 -0.00001 -0.00001 -0.00001 -0.00002 1.93171 A12 1.91963 -0.00001 -0.00032 0.00025 -0.00007 1.91955 A13 1.90857 -0.00000 0.00016 -0.00016 -0.00000 1.90856 A14 1.92489 0.00001 0.00011 -0.00008 0.00003 1.92492 A15 1.94168 0.00001 0.00021 -0.00015 0.00006 1.94174 A16 1.96938 -0.00000 -0.00009 0.00010 0.00001 1.96939 A17 1.85538 -0.00000 -0.00013 0.00005 -0.00008 1.85531 A18 1.92027 -0.00000 -0.00016 0.00007 -0.00009 1.92017 A19 1.90055 -0.00000 -0.00000 0.00002 0.00002 1.90058 A20 1.87306 0.00000 0.00018 -0.00010 0.00008 1.87314 A21 1.94425 -0.00001 0.00004 -0.00010 -0.00006 1.94419 A22 1.89341 -0.00000 -0.00001 -0.00002 -0.00003 1.89338 A23 1.87748 0.00001 -0.00007 0.00013 0.00006 1.87754 A24 1.89607 0.00001 0.00015 -0.00011 0.00003 1.89611 A25 1.94592 0.00000 -0.00000 -0.00001 -0.00001 1.94591 A26 1.90579 -0.00000 -0.00012 0.00013 0.00001 1.90580 A27 2.14678 0.00001 0.00018 -0.00004 0.00014 2.14692 A28 2.10648 -0.00001 -0.00007 -0.00000 -0.00008 2.10641 A29 2.02992 -0.00000 -0.00010 0.00004 -0.00006 2.02985 A30 1.92515 -0.00000 0.00034 -0.00030 0.00004 1.92518 A31 1.93067 0.00001 -0.00001 0.00005 0.00004 1.93071 A32 1.92000 0.00000 -0.00015 0.00012 -0.00003 1.91997 A33 1.89962 -0.00000 -0.00005 0.00005 0.00000 1.89962 A34 1.89647 -0.00000 -0.00007 0.00005 -0.00003 1.89645 A35 1.89119 -0.00000 -0.00007 0.00006 -0.00001 1.89117 A36 1.98262 -0.00001 0.00005 -0.00008 -0.00003 1.98259 A37 2.10948 -0.00001 -0.00009 0.00009 -0.00000 2.10948 A38 2.19078 0.00002 0.00003 0.00000 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 2.15789 0.00001 0.00008 -0.00002 0.00006 2.15795 A42 2.13397 0.00000 0.00007 -0.00004 0.00002 2.13399 A43 2.05652 0.00000 0.00018 -0.00017 0.00001 2.05653 A44 2.09266 -0.00000 -0.00024 0.00021 -0.00003 2.09263 A45 2.00087 -0.00001 0.00001 -0.00005 -0.00005 2.00082 A46 2.07724 -0.00001 0.00012 -0.00011 0.00000 2.07725 A47 2.20506 0.00001 -0.00012 0.00017 0.00005 2.20511 A48 2.04865 -0.00000 -0.00003 0.00003 0.00000 2.04865 A49 2.11060 -0.00000 0.00000 0.00000 0.00000 2.11060 A50 2.12394 0.00001 0.00003 -0.00003 -0.00000 2.12394 A51 2.06652 0.00000 -0.00004 0.00006 0.00002 2.06654 A52 2.12154 -0.00000 -0.00002 0.00004 0.00001 2.12155 A53 2.09513 -0.00000 0.00006 -0.00010 -0.00003 2.09509 A54 1.92687 -0.00001 0.00017 -0.00018 -0.00002 1.92685 A55 2.14395 0.00000 -0.00023 0.00013 -0.00010 2.14385 A56 2.21233 0.00001 0.00007 0.00005 0.00012 2.21246 A57 1.92198 0.00001 0.00013 -0.00004 0.00009 1.92207 A58 2.10715 -0.00001 -0.00021 0.00011 -0.00010 2.10705 A59 2.25405 0.00000 0.00008 -0.00007 0.00001 2.25406 A60 2.06892 0.00001 0.00003 0.00001 0.00005 2.06897 A61 2.08484 -0.00000 -0.00006 0.00006 -0.00000 2.08483 A62 2.12943 -0.00000 0.00003 -0.00007 -0.00005 2.12938 A63 2.12480 0.00001 -0.00009 0.00012 0.00003 2.12483 A64 2.08536 -0.00000 0.00009 -0.00010 -0.00001 2.08535 A65 2.07302 -0.00001 -0.00000 -0.00002 -0.00002 2.07300 A66 2.00199 -0.00001 0.00030 -0.00030 0.00000 2.00199 A67 2.12290 0.00001 -0.00018 0.00018 0.00000 2.12290 A68 2.15829 0.00000 -0.00012 0.00012 -0.00001 2.15828 A69 2.10937 0.00000 -0.00000 0.00001 0.00000 2.10937 A70 2.10125 0.00000 0.00011 -0.00006 0.00006 2.10131 A71 2.07254 -0.00000 -0.00011 0.00005 -0.00006 2.07248 A72 2.11003 0.00001 0.00009 -0.00006 0.00004 2.11007 A73 2.07361 -0.00000 0.00009 -0.00012 -0.00003 2.07358 A74 2.09954 -0.00000 -0.00018 0.00018 -0.00000 2.09954 A75 2.09085 0.00000 -0.00012 0.00011 -0.00001 2.09084 A76 2.09904 -0.00000 -0.00007 0.00007 -0.00001 2.09904 A77 2.09328 -0.00000 0.00020 -0.00017 0.00002 2.09331 A78 2.09013 0.00000 -0.00018 0.00014 -0.00003 2.09010 A79 2.10018 0.00000 0.00000 0.00002 0.00002 2.10020 A80 2.09287 -0.00000 0.00018 -0.00017 0.00001 2.09288 A81 2.09295 -0.00001 0.00022 -0.00018 0.00003 2.09298 A82 2.09448 0.00001 -0.00012 0.00008 -0.00003 2.09445 A83 2.09575 -0.00000 -0.00010 0.00010 0.00000 2.09575 A84 3.14167 -0.00002 0.00089 -0.00079 0.00010 3.14177 A85 3.14084 0.00003 -0.00013 0.00116 0.00103 3.14187 D1 0.00676 -0.00000 0.00005 -0.00011 -0.00005 0.00670 D2 3.12312 -0.00000 -0.00027 0.00023 -0.00004 3.12308 D3 -0.00452 0.00000 -0.00007 0.00012 0.00005 -0.00446 D4 3.13303 0.00000 0.00013 0.00013 0.00026 3.13330 D5 -2.81263 0.00001 0.00013 0.00039 0.00053 -2.81210 D6 -0.73267 0.00001 -0.00022 0.00070 0.00047 -0.73220 D7 1.38878 0.00001 0.00004 0.00048 0.00051 1.38929 D8 3.10528 0.00000 0.00077 -0.00028 0.00049 3.10577 D9 0.00013 0.00000 0.00001 -0.00019 -0.00018 -0.00005 D10 -0.98370 -0.00000 0.00015 0.00001 0.00016 -0.98354 D11 1.10250 -0.00000 0.00035 -0.00021 0.00015 1.10265 D12 -3.12120 -0.00000 0.00018 0.00000 0.00018 -3.12102 D13 2.11286 -0.00000 0.00110 -0.00010 0.00099 2.11385 D14 -2.08412 -0.00000 0.00130 -0.00032 0.00098 -2.08315 D15 -0.02464 -0.00000 0.00112 -0.00011 0.00101 -0.02363 D16 -0.00539 0.00001 0.00003 0.00024 0.00027 -0.00511 D17 -3.13946 -0.00000 -0.00003 -0.00008 -0.00012 -3.13957 D18 -3.10569 0.00001 -0.00084 0.00035 -0.00049 -3.10618 D19 0.04342 -0.00000 -0.00090 0.00002 -0.00087 0.04255 D20 -0.00695 0.00000 -0.00002 0.00006 0.00004 -0.00691 D21 -3.12193 0.00000 0.00033 -0.00030 0.00002 -3.12191 D22 0.00341 -0.00000 -0.00004 0.00004 0.00000 0.00341 D23 -3.13465 -0.00000 -0.00005 -0.00009 -0.00013 -3.13478 D24 0.00522 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-3.11733 0.00000 -0.00015 -0.00002 -0.00017 -3.11750 D61 1.06325 -0.00000 -0.00031 0.00009 -0.00022 1.06304 D62 -1.02551 -0.00000 -0.00012 -0.00008 -0.00020 -1.02571 D63 1.92102 -0.00000 -0.00019 0.00006 -0.00012 1.92090 D64 -1.24899 -0.00000 -0.00055 0.00045 -0.00011 -1.24909 D65 -2.18238 0.00000 -0.00010 -0.00001 -0.00011 -2.18249 D66 0.93080 0.00001 -0.00046 0.00037 -0.00009 0.93071 D67 -0.11702 0.00000 -0.00009 0.00000 -0.00009 -0.11710 D68 2.99617 0.00000 -0.00045 0.00038 -0.00007 2.99610 D69 -0.00143 0.00000 0.00008 0.00003 0.00011 -0.00132 D70 3.14110 0.00000 0.00014 -0.00003 0.00011 3.14121 D71 3.13589 -0.00000 -0.00001 0.00004 0.00004 3.13593 D72 -0.00476 0.00000 0.00005 -0.00002 0.00003 -0.00473 D73 3.14134 -0.00000 -0.00001 -0.00008 -0.00009 3.14125 D74 0.00813 -0.00000 -0.00001 -0.00008 -0.00009 0.00803 D75 0.00391 -0.00000 0.00007 -0.00009 -0.00001 0.00389 D76 -3.12930 -0.00000 0.00007 -0.00009 -0.00002 -3.12932 D77 -3.13853 0.00000 -0.00004 0.00002 -0.00002 -3.13855 D78 0.00304 0.00000 0.00000 0.00000 0.00001 0.00304 D79 0.00214 0.00000 -0.00010 0.00009 -0.00001 0.00213 D80 -3.13947 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 0.00013 -0.00001 3.13245 D84 -0.00778 0.00000 0.00006 -0.00005 0.00001 -0.00776 D85 0.00172 -0.00000 0.00008 -0.00012 -0.00004 0.00168 D86 -3.13538 -0.00000 -0.00014 -0.00014 -0.00028 -3.13566 D87 3.13947 -0.00000 0.00009 0.00002 0.00011 3.13958 D88 0.00236 -0.00000 -0.00013 0.00000 -0.00013 0.00224 D89 -3.04856 -0.00001 -0.00199 -0.00040 -0.00238 -3.05095 D90 0.09335 -0.00001 -0.00216 -0.00025 -0.00240 0.09095 D91 0.09702 -0.00001 -0.00199 -0.00054 -0.00254 0.09449 D92 -3.04425 -0.00001 -0.00217 -0.00039 -0.00256 -3.04681 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 0.00006 D96 -3.14002 -0.00000 -0.00002 -0.00003 -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 -0.00212 -0.00000 0.00003 -0.00004 -0.00001 -0.00214 D100 3.13798 0.00000 -0.00010 0.00011 0.00001 3.13799 D101 -3.13687 -0.00000 -0.00024 0.00008 -0.00016 -3.13704 D102 0.01167 -0.00000 -0.00044 0.00010 -0.00035 0.01133 D103 0.00440 -0.00000 -0.00007 -0.00007 -0.00014 0.00426 D104 -3.13024 -0.00000 -0.00027 -0.00005 -0.00032 -3.13056 D105 3.13782 0.00000 0.00022 -0.00009 0.00013 3.13794 D106 -0.00188 0.00000 0.00021 -0.00010 0.00011 -0.00177 D107 -0.00346 0.00000 0.00005 0.00005 0.00011 -0.00336 D108 3.14002 0.00000 0.00004 0.00005 0.00009 3.14011 D109 -0.00233 0.00000 0.00003 0.00005 0.00009 -0.00225 D110 -3.14054 -0.00000 -0.00003 0.00001 -0.00002 -3.14055 D111 3.13242 0.00000 0.00023 0.00004 0.00027 3.13268 D112 -0.00579 0.00000 0.00017 -0.00000 0.00017 -0.00562 D113 0.00048 -0.00000 0.00001 -0.00003 -0.00002 0.00046 D114 -3.13986 -0.00000 -0.00003 -0.00000 -0.00004 -3.13989 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 0.00002 -0.00003 -0.00000 -0.00073 D118 -3.14096 -0.00000 0.00002 -0.00009 -0.00006 -3.14102 D119 3.13749 0.00000 0.00009 0.00002 0.00010 3.13759 D120 -0.00275 -0.00000 0.00009 -0.00004 0.00004 -0.00271 D121 0.00165 0.00000 -0.00004 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 -0.00092 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.009750 0.000006 NO RMS Displacement 0.001533 0.000004 NO Predicted change in Energy=-1.196181D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751633 -1.690075 2.573294 2 9 0 -3.567276 -1.121187 1.734065 3 9 0 -6.996084 -1.101650 -1.444334 4 8 0 -0.861608 0.285357 -1.250930 5 7 0 -2.133989 2.035422 0.727837 6 7 0 1.550153 -1.021700 0.234542 7 7 0 -1.831812 2.734896 -0.386005 8 7 0 -3.511869 3.734968 0.732936 9 7 0 8.650403 0.929207 -1.679042 10 6 0 -1.553710 -0.209744 -0.133657 11 6 0 -0.884712 -1.560865 0.266946 12 6 0 -1.433253 0.803973 1.027105 13 6 0 -3.028484 -0.454479 -0.475002 14 6 0 -0.802745 -2.514265 -0.926335 15 6 0 0.479248 -1.379274 0.875781 16 6 0 -3.962899 -0.894278 0.463056 17 6 0 -3.503918 -0.246505 -1.771267 18 6 0 2.651106 -0.965193 1.058705 19 6 0 -5.297210 -1.118987 0.169415 20 6 0 -4.834569 -0.458555 -2.117273 21 6 0 -3.137112 2.642088 1.378699 22 6 0 2.403512 -1.295801 2.368014 23 6 0 -5.710187 -0.891727 -1.134554 24 6 0 3.946817 -0.567090 0.491054 25 6 0 -2.688005 3.742126 -0.339755 26 6 0 5.125196 -0.593262 1.251750 27 6 0 4.015362 -0.148399 -0.845586 28 6 0 6.335340 -0.209104 0.699853 29 6 0 5.220545 0.237354 -1.409289 30 6 0 6.389699 0.209920 -0.637386 31 6 0 7.635972 0.606551 -1.211474 32 1 0 -1.526818 -2.006317 1.033001 33 1 0 -0.376038 1.035365 1.180542 34 1 0 -1.850377 0.404200 1.951308 35 1 0 -0.147194 -2.102868 -1.695296 36 1 0 -1.793728 -2.677264 -1.357595 37 1 0 -0.403410 -3.480153 -0.606515 38 1 0 -1.063666 1.238685 -1.314380 39 1 0 -2.796159 0.084249 -2.522992 40 1 0 -5.985945 -1.459019 0.933531 41 1 0 -5.191180 -0.294075 -3.127773 42 1 0 -3.549706 2.263348 2.303531 43 1 0 3.086297 -1.324919 3.205203 44 1 0 -2.709017 4.504373 -1.106633 45 1 0 5.104170 -0.922379 2.285294 46 1 0 3.105237 -0.129295 -1.434364 47 1 0 7.240825 -0.234006 1.296571 48 1 0 5.262763 0.561173 -2.443822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436318 0.000000 3 F 8.747268 4.675396 0.000000 4 O 4.596692 4.267224 6.292296 0.000000 5 N 5.060815 3.609846 6.180576 2.932098 0.000000 6 N 2.560102 5.333530 8.709947 3.119554 4.812716 7 N 5.917094 4.730318 6.519881 2.773018 1.349526 8 N 7.141111 4.958586 6.346111 4.781153 2.187930 9 N 9.345244 12.850102 15.779482 9.543385 11.104949 10 C 3.851438 2.893711 5.668580 1.404432 2.473796 11 C 2.830824 3.088997 6.363036 2.390192 3.834892 12 C 3.658511 2.959745 6.378440 2.405241 1.448123 13 C 5.010798 2.369552 4.135249 2.417597 2.906295 14 C 3.916987 4.081792 6.373480 2.818992 5.020772 15 C 1.747096 4.144589 7.832024 3.015260 4.302446 16 C 5.226204 1.350359 3.589060 3.734607 3.463837 17 C 6.250506 3.613370 3.610177 2.745074 3.650948 18 C 2.535238 6.256894 9.967552 4.386052 5.657764 19 C 6.534009 2.332553 2.343216 4.864579 4.502011 20 C 7.397548 4.108275 2.353416 4.133808 4.648410 21 C 5.942813 3.804414 6.072623 4.200839 1.340866 22 C 1.710642 6.006887 10.145151 5.124239 5.863116 23 C 7.492704 3.587993 1.339240 4.990770 4.982559 24 C 3.975678 7.636340 11.125581 5.184798 6.618560 25 C 7.058737 5.359633 6.575850 4.014376 2.087948 26 C 4.698673 8.721835 12.427903 6.548069 7.738232 27 C 4.971663 8.068290 11.068836 4.912971 6.712618 28 C 6.072959 9.998164 13.532222 7.473026 8.761747 29 C 6.288651 9.431443 12.289841 6.084404 7.866990 30 C 6.760639 10.321675 13.474070 7.277608 8.823239 31 C 8.184930 11.712132 14.733270 8.503740 10.062541 32 H 2.768366 2.332041 6.071942 3.303122 4.098467 33 H 3.261814 3.891157 7.435174 2.590433 2.072545 34 H 3.397545 2.306890 6.346358 3.353523 2.058689 35 H 4.381683 4.941779 6.926234 2.532088 5.190797 36 H 4.785948 3.889114 5.436413 3.107628 5.164709 37 H 3.827492 4.588364 7.058510 3.847633 5.932703 38 H 5.194897 4.596747 6.378686 0.976568 2.439474 39 H 6.458110 4.491129 4.495468 2.324020 3.848823 40 H 6.938095 2.570008 2.608129 5.837254 5.204900 41 H 8.352725 5.192172 2.596887 4.754311 5.444145 42 H 5.848405 3.432154 6.103050 4.875706 2.130497 43 H 2.446079 6.817316 11.105064 6.167339 6.684356 44 H 7.993069 6.360276 7.065442 4.608019 3.129163 45 H 4.429094 8.691222 12.663270 7.039461 7.972778 46 H 4.902735 7.452867 10.148017 3.992674 6.067174 47 H 6.771984 10.853273 14.524288 8.509344 9.662344 48 H 7.112655 9.912349 12.411417 6.245558 8.181978 6 7 8 9 10 6 N 0.000000 7 N 5.092619 0.000000 8 N 6.964076 2.252724 0.000000 9 N 7.607983 10.714910 12.712624 0.000000 10 C 3.229367 2.968489 4.488444 10.383129 0.000000 11 C 2.494057 4.447123 5.930004 10.045186 1.559990 12 C 3.586356 2.425736 3.605262 10.441218 1.545801 13 C 4.667881 3.407647 4.386826 11.822044 1.533417 14 C 3.018529 5.376302 7.010382 10.088910 2.550118 15 C 1.298416 4.884618 6.488828 8.867017 2.553367 16 C 5.519257 4.293407 4.658990 12.923199 2.574654 17 C 5.492525 3.688312 4.703534 12.211402 2.546847 18 C 1.376422 5.989524 7.757571 6.861165 4.435416 19 C 6.848364 5.212475 5.202488 14.217870 3.864242 20 C 6.827360 4.712958 5.240121 13.563274 3.841962 21 C 6.058291 2.196953 1.323571 12.297531 3.595460 22 C 2.314099 6.462902 7.935606 7.768718 4.805984 23 C 7.389441 5.362323 5.452195 14.485814 4.329341 24 C 2.452849 6.713039 8.613838 5.391841 5.547410 25 C 6.402018 1.322769 1.352579 11.758644 4.116598 26 C 3.741552 7.884088 9.674794 4.830584 6.831854 27 C 2.829591 6.535598 8.615769 4.831097 5.614728 28 C 4.875945 8.749205 10.607748 3.509190 7.932960 29 C 4.214164 7.551196 9.647668 3.509324 6.907798 30 C 5.069354 8.604181 10.599283 2.590986 7.970421 31 C 6.463695 9.739105 11.740617 1.162669 9.288611 32 H 3.327876 4.958396 6.082172 10.933815 2.142309 33 H 2.972650 2.731620 4.161928 9.469168 2.159706 34 H 4.067442 3.300836 3.916504 11.123015 2.193631 35 H 2.788222 5.287357 7.162240 9.305453 2.828590 36 H 4.056764 5.498810 6.959817 11.053952 2.764830 37 H 3.250811 6.380892 7.969606 10.127404 3.498908 38 H 3.786891 1.921088 4.051745 9.725837 1.931890 39 H 5.264745 3.538730 4.943790 11.508692 2.709064 40 H 7.581068 6.048712 5.756630 15.058282 4.726973 41 H 7.568366 5.289359 5.827380 13.970851 4.712009 42 H 6.409432 3.226008 2.152642 12.902849 4.005006 43 H 3.358051 7.318925 8.674696 7.739264 5.824197 44 H 7.104700 2.102343 2.149551 11.922496 4.950184 45 H 4.104447 8.283679 9.916493 5.632061 7.119448 46 H 2.449473 5.803197 7.963405 5.650590 4.837778 47 H 5.842270 9.693203 11.475665 3.492027 8.910107 48 H 4.843820 7.700174 9.856924 3.492341 7.238472 11 12 13 14 15 11 C 0.000000 12 C 2.543855 0.000000 13 C 2.523953 2.526814 0.000000 14 C 1.529578 3.901816 3.065997 0.000000 15 C 1.504674 2.906394 3.870923 2.485827 0.000000 16 C 3.155635 3.098599 1.395173 3.813310 4.487564 17 C 3.569607 3.636213 1.396278 3.626704 4.914839 18 C 3.672018 4.451172 5.905153 4.274237 2.218533 19 C 4.435640 4.400406 2.450298 4.831944 5.825304 20 C 4.743517 4.801046 2.441109 4.679731 6.167880 21 C 4.896337 2.530893 3.610642 6.111500 5.431605 22 C 3.911159 4.574696 6.188469 4.755783 2.436497 23 C 5.069236 5.083339 2.796019 5.172907 6.525967 24 C 4.937761 5.577841 7.042782 5.325300 3.582135 25 C 5.633974 3.474975 4.212566 6.560542 6.143106 26 C 6.166449 6.709395 8.335673 6.601121 4.726944 27 C 5.219532 5.839639 7.060225 5.368240 4.120953 28 C 7.358248 7.841202 9.440429 7.675319 5.974450 29 C 6.581605 7.108453 8.330547 6.639630 5.505899 30 C 7.541257 8.020100 9.442985 7.696488 6.304652 31 C 8.915463 9.343503 10.742383 9.001819 7.714844 32 H 1.094334 2.811853 2.633871 2.149718 2.107653 33 H 2.798896 1.093063 3.463514 4.149805 2.579705 34 H 2.762438 1.089936 2.830591 4.230343 3.124851 35 H 2.165201 4.185109 3.536685 1.091007 2.743438 36 H 2.170666 4.235062 2.691536 1.092978 3.440809 37 H 2.162926 4.699258 4.007869 1.093019 2.718451 38 H 3.220263 2.410005 2.726145 3.781969 3.745811 39 H 3.760822 3.870233 2.130367 3.643527 4.941846 40 H 5.145608 5.084967 3.426315 5.606978 6.465942 41 H 5.628014 5.708830 3.426394 5.388315 7.025657 42 H 5.086696 2.870264 3.921543 6.387755 5.616016 43 H 4.945497 5.450011 7.189724 5.797310 3.496551 44 H 6.480889 4.457957 5.009115 7.275140 6.979420 45 H 6.352015 6.877588 8.601060 6.909436 4.856478 46 H 4.567663 5.246685 6.216804 4.606354 3.714166 47 H 8.297291 8.740117 10.423329 8.651007 6.870781 48 H 7.045762 7.546053 8.582108 6.967889 6.137354 16 17 18 19 20 16 C 0.000000 17 C 2.371176 0.000000 18 C 6.641151 6.812458 0.000000 19 C 1.384596 2.782691 7.999389 0.000000 20 C 2.758217 1.391157 8.147322 2.424696 0.000000 21 C 3.745158 4.289616 6.827763 4.502674 4.971637 22 C 6.657422 7.289197 1.372914 8.010382 8.556202 23 C 2.367568 2.385233 8.644478 1.386555 1.385670 24 C 7.916530 7.793223 1.469551 9.266071 9.161217 25 C 4.875049 4.315567 7.254009 5.540544 5.041134 26 C 9.127219 9.149890 2.509327 10.491634 10.515008 27 C 8.119207 7.576680 2.480861 9.417869 8.946209 28 C 10.323723 10.144892 3.778098 11.680131 11.522382 29 C 9.440440 8.745365 3.760204 10.721714 10.104002 30 C 10.469313 9.968835 4.270210 11.789858 11.341125 31 C 11.814836 11.186520 5.698507 13.120653 12.548678 32 H 2.737875 3.856136 4.305769 3.968500 4.822967 33 H 4.135683 4.487761 3.630521 5.466401 5.743333 34 H 2.892004 4.124946 4.789084 4.168440 5.118896 35 H 4.547393 3.836594 4.087702 5.564875 4.985310 36 H 3.346507 3.000744 5.340997 4.127272 3.840116 37 H 4.527769 4.628852 4.292790 5.488757 5.572038 38 H 4.014270 2.892986 4.928300 5.067856 4.212478 39 H 3.351907 1.084164 6.603225 3.866794 2.148106 40 H 2.152439 3.866080 8.652062 1.083443 3.410865 41 H 3.842262 2.165462 8.915069 3.400467 1.084129 42 H 3.678135 4.785963 7.100926 4.364449 5.348191 43 H 7.576014 8.328215 2.219515 8.918610 9.582247 44 H 5.760345 4.862556 7.958377 6.320540 5.492724 45 H 9.248409 9.540004 2.742968 10.616228 10.880085 46 H 7.358257 6.618774 2.668399 8.611197 7.975920 47 H 11.254072 11.174135 4.653680 12.619667 12.550693 48 H 9.781672 8.829460 4.627985 11.007496 10.153945 21 22 23 24 25 21 C 0.000000 22 C 6.869077 0.000000 23 C 5.042321 8.846658 0.000000 24 C 7.827438 2.536885 9.798250 0.000000 25 C 2.089226 7.657432 5.589086 7.954901 0.000000 26 C 8.874083 3.024429 11.099056 1.402826 9.076045 27 C 7.993256 3.773832 9.758193 1.402357 7.767057 28 C 9.915517 4.407146 12.203513 2.424210 9.905239 29 C 9.132692 4.955225 10.992325 2.425040 8.716221 30 C 10.036940 5.214337 12.160100 2.800856 9.745243 31 C 11.265511 6.618936 13.430216 4.229172 10.824797 32 H 4.931553 4.211245 4.841609 5.685574 6.023073 33 H 3.200680 3.817110 6.125887 4.661581 3.870794 34 H 2.644184 4.599915 5.108826 6.056666 4.134288 35 H 6.395597 4.864971 5.720855 4.888728 6.515917 36 H 6.130864 5.779743 4.310050 6.389382 6.560816 37 H 6.992570 4.636596 5.927955 5.349305 7.579699 38 H 3.677145 5.657293 5.114797 5.623642 3.139362 39 H 4.677818 7.270698 3.372217 7.414609 4.261254 40 H 5.013292 8.512776 2.162137 9.982538 6.288844 41 H 5.757477 9.427962 2.144639 9.832265 5.507255 42 H 1.081200 6.936318 5.142238 8.215492 3.149012 43 H 7.602900 1.080708 9.818313 2.946422 8.460747 44 H 3.135004 8.476623 6.174601 8.518948 1.081464 45 H 9.024747 2.727607 11.342249 2.164484 9.453384 46 H 7.386529 4.038716 8.853410 2.146428 7.053207 47 H 10.769412 5.067050 13.193622 3.407388 10.819836 48 H 9.460432 5.897239 11.145884 3.408547 8.818179 26 27 28 29 30 26 C 0.000000 27 C 2.414219 0.000000 28 C 1.384419 2.788255 0.000000 29 C 2.789291 1.385292 2.427050 0.000000 30 C 2.410997 2.410232 1.402407 1.401252 0.000000 31 C 3.716318 3.716536 2.451552 2.451474 1.428317 32 H 6.803960 6.139764 8.071833 7.518361 8.388870 33 H 5.737690 4.979045 6.842687 6.218183 7.054178 34 H 7.081168 6.521876 8.303508 7.830670 8.639325 35 H 6.225920 4.676411 7.165635 5.862684 7.014209 36 H 7.682660 6.356323 8.741090 7.595901 8.707641 37 H 6.507901 5.539249 7.603756 6.789195 7.730712 38 H 6.945723 5.285858 7.803750 6.364195 7.554424 39 H 8.800884 7.018876 9.687985 8.095141 9.378234 40 H 11.149361 10.242515 12.386724 11.573759 12.586091 41 H 11.211484 9.486307 12.145724 10.565966 11.856340 42 H 9.193498 8.541880 10.314986 9.736889 10.566803 43 H 2.916917 4.319288 4.251834 5.318763 5.294684 44 H 9.639645 8.181302 10.357638 9.009829 10.072197 45 H 1.084884 3.403962 2.130297 3.874076 3.387735 46 H 3.392744 1.084136 3.872314 2.146996 3.396753 47 H 2.146383 3.872955 1.084710 3.409603 2.159092 48 H 3.874132 2.147990 3.409757 1.084850 2.157909 31 32 33 34 35 31 C 0.000000 32 H 9.788844 0.000000 33 H 8.372450 3.255440 0.000000 34 H 10.001747 2.599724 1.779361 0.000000 35 H 8.255465 3.058805 4.262783 4.741724 0.000000 36 H 9.986193 2.497271 4.715464 4.521888 1.776246 37 H 9.038738 2.474319 4.856359 4.870767 1.774261 38 H 8.723181 4.031717 2.595921 3.461214 3.485828 39 H 10.527213 4.315875 4.525236 4.584346 3.533494 40 H 13.943609 4.493689 6.144429 4.648696 6.435549 41 H 13.000737 5.802703 6.596558 6.119282 5.546668 42 H 11.841437 4.892480 3.583464 2.543268 6.828730 43 H 6.628510 5.144278 4.653812 5.378927 5.922462 44 H 11.055442 6.954474 4.765288 5.186491 7.110915 45 H 4.579851 6.834702 5.923337 7.087812 6.694435 46 H 4.595510 5.573781 4.507044 6.025405 3.813316 47 H 2.674503 8.948861 7.722783 9.137065 8.186986 48 H 2.674484 8.048522 6.719892 8.362928 6.076597 36 37 38 39 40 36 H 0.000000 37 H 1.772494 0.000000 38 H 3.983656 4.817098 0.000000 39 H 3.160534 4.701392 2.407279 0.000000 40 H 4.930320 6.133630 6.046448 4.950147 0.000000 41 H 4.511740 6.279377 4.761735 2.499004 4.299178 42 H 6.395073 7.166265 4.507729 5.348984 4.654908 43 H 6.816349 5.599311 6.649879 8.330742 9.353291 44 H 7.244077 8.325779 3.662658 4.642323 7.103701 45 H 7.995703 6.725935 7.461236 9.303123 11.185074 46 H 5.522490 4.921806 4.389250 6.004763 9.488133 47 H 9.728169 8.520184 8.828956 10.743900 13.288337 48 H 7.839734 7.198161 6.462071 8.073409 11.917261 41 42 43 44 45 41 H 0.000000 42 H 6.223658 0.000000 43 H 10.473102 7.597711 0.000000 44 H 5.768124 4.166314 9.282146 0.000000 45 H 11.648618 9.221646 2.253903 10.099540 0.000000 46 H 8.469081 7.999054 4.791185 7.442032 4.296576 47 H 13.195954 11.121435 4.700326 11.279495 2.452902 48 H 10.511145 10.153540 6.340806 8.993675 4.958893 46 47 48 46 H 0.000000 47 H 4.957021 0.000000 48 H 2.480055 4.305297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758008 0.0624352 0.0596345 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7153347243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= -0.000027 -0.000098 -0.000066 Rot= 1.000000 -0.000035 -0.000003 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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3534 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2629 2176. Error on total polarization charges = 0.01046 SCF Done: E(RPBE1PBE) = -1793.75085391 A.U. after 7 cycles NFock= 7 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 -0.000006779 -0.000001098 -0.000024303 2 9 0.000007294 -0.000002947 -0.000002594 3 9 -0.000022450 -0.000000832 -0.000004410 4 8 -0.000015404 -0.000009116 -0.000012630 5 7 -0.000009759 0.000032617 0.000052898 6 7 -0.000000945 0.000004680 0.000021203 7 7 -0.000011909 0.000005337 0.000005304 8 7 0.000014715 -0.000011328 -0.000010068 9 7 -0.000025148 0.000010363 0.000026533 10 6 0.000013367 -0.000029188 0.000014896 11 6 -0.000001666 0.000038218 -0.000010843 12 6 -0.000004254 -0.000013414 -0.000025389 13 6 -0.000003284 -0.000003306 -0.000011977 14 6 -0.000003276 0.000002461 0.000003455 15 6 0.000004946 -0.000003074 0.000002238 16 6 0.000023060 0.000000075 0.000010412 17 6 0.000010101 0.000004908 0.000008457 18 6 0.000004634 0.000008975 -0.000006174 19 6 -0.000034468 0.000001160 -0.000028925 20 6 -0.000014410 -0.000003626 0.000000567 21 6 0.000006207 -0.000029143 -0.000020347 22 6 0.000001475 -0.000010516 -0.000000589 23 6 0.000036412 0.000003167 0.000023392 24 6 -0.000000542 -0.000006842 -0.000009261 25 6 0.000005347 0.000012497 0.000003760 26 6 -0.000004478 0.000009148 -0.000022341 27 6 -0.000001848 -0.000014454 0.000023008 28 6 -0.000023427 0.000001397 -0.000019507 29 6 0.000011978 0.000003175 0.000011509 30 6 -0.000002923 0.000010185 0.000025051 31 6 0.000039738 -0.000015300 -0.000057213 32 1 -0.000005001 -0.000009664 0.000007425 33 1 0.000004519 -0.000000986 0.000000995 34 1 0.000001522 -0.000004012 0.000010401 35 1 -0.000002540 0.000003364 -0.000000130 36 1 -0.000006451 -0.000001885 -0.000007603 37 1 0.000004106 -0.000004201 -0.000008142 38 1 0.000008205 0.000009773 0.000001742 39 1 0.000000744 0.000005086 0.000004224 40 1 0.000006984 -0.000000689 0.000002424 41 1 0.000002357 0.000004546 0.000005063 42 1 -0.000002776 0.000002279 0.000011589 43 1 0.000000672 -0.000006194 -0.000003651 44 1 -0.000003900 0.000005120 0.000008200 45 1 0.000001186 -0.000003124 0.000008660 46 1 -0.000004706 0.000002989 -0.000005041 47 1 0.000001932 -0.000000456 -0.000001961 48 1 0.000000844 0.000003873 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057213 RMS 0.000014122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034945 RMS 0.000007837 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= -9.30D-08 DEPred=-1.20D-07 R= 7.77D-01 Trust test= 7.77D-01 RLast= 5.70D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00099 0.00359 0.00450 0.00540 0.00718 Eigenvalues --- 0.00842 0.01009 0.01288 0.01505 0.01685 Eigenvalues --- 0.01702 0.01801 0.01845 0.01987 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 --- 0.02391 0.02500 0.02510 0.02597 0.02853 Eigenvalues --- 0.02897 0.03893 0.04866 0.04918 0.05209 Eigenvalues --- 0.05441 0.05622 0.05694 0.05844 0.05889 Eigenvalues --- 0.06780 0.07980 0.08773 0.09364 0.12746 Eigenvalues --- 0.14666 0.15866 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16009 Eigenvalues --- 0.16035 0.16083 0.16182 0.16329 0.17018 Eigenvalues --- 0.17799 0.18942 0.19788 0.21989 0.22293 Eigenvalues --- 0.22664 0.23034 0.23492 0.23823 0.24163 Eigenvalues --- 0.24297 0.24774 0.24887 0.24928 0.24994 Eigenvalues --- 0.25031 0.25213 0.25447 0.25982 0.25995 Eigenvalues --- 0.27732 0.28145 0.29334 0.29596 0.30352 Eigenvalues --- 0.31941 0.33245 0.33482 0.34331 0.34455 Eigenvalues --- 0.34466 0.34493 0.34697 0.34801 0.35159 Eigenvalues --- 0.35401 0.35405 0.35456 0.35478 0.35509 Eigenvalues --- 0.35581 0.35646 0.35827 0.35874 0.36003 Eigenvalues --- 0.36584 0.41332 0.41686 0.42346 0.42623 Eigenvalues --- 0.43031 0.43085 0.45255 0.45878 0.46403 Eigenvalues --- 0.46785 0.46934 0.47437 0.47633 0.47790 Eigenvalues --- 0.48082 0.48501 0.48864 0.50705 0.52552 Eigenvalues --- 0.53305 0.54133 0.56774 0.58082 0.61035 Eigenvalues --- 0.63308 0.66400 1.27664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.78132351D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.26899 0.27725 -0.28272 -0.52052 0.06892 RFO-DIIS coefs: 0.16484 -0.00207 0.02531 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00096807 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30153 -0.00002 0.00025 -0.00016 0.00009 3.30163 R2 3.23264 0.00000 -0.00013 0.00009 -0.00004 3.23261 R3 2.55181 -0.00000 0.00002 0.00001 0.00003 2.55184 R4 2.53080 0.00002 -0.00002 0.00001 -0.00000 2.53079 R5 2.65399 0.00001 -0.00006 -0.00001 -0.00006 2.65393 R6 1.84545 0.00001 -0.00005 0.00003 -0.00002 1.84543 R7 2.55023 0.00001 -0.00006 0.00004 -0.00002 2.55022 R8 2.73656 0.00002 -0.00002 0.00003 0.00000 2.73656 R9 2.53387 -0.00002 0.00004 -0.00004 0.00000 2.53387 R10 2.45365 -0.00001 0.00000 -0.00004 -0.00003 2.45362 R11 2.60106 -0.00001 0.00010 -0.00006 0.00004 2.60110 R12 2.49967 -0.00001 -0.00001 -0.00001 -0.00002 2.49965 R13 2.50119 0.00000 0.00005 -0.00005 -0.00000 2.50119 R14 2.55600 -0.00001 0.00010 -0.00007 0.00003 2.55604 R15 2.19713 -0.00003 0.00005 -0.00005 0.00000 2.19713 R16 2.94795 -0.00003 0.00006 -0.00006 -0.00000 2.94795 R17 2.92114 0.00000 -0.00002 0.00001 -0.00001 2.92113 R18 2.89774 -0.00001 -0.00002 0.00000 -0.00002 2.89772 R19 2.89048 0.00000 -0.00003 0.00003 -0.00000 2.89048 R20 2.84342 -0.00000 -0.00003 0.00001 -0.00002 2.84340 R21 2.06799 0.00001 -0.00003 0.00003 0.00000 2.06800 R22 2.06559 0.00000 -0.00001 0.00002 0.00000 2.06560 R23 2.05968 0.00001 -0.00004 0.00004 -0.00000 2.05968 R24 2.63649 -0.00001 -0.00009 0.00004 -0.00005 2.63645 R25 2.63858 -0.00001 0.00011 -0.00007 0.00003 2.63862 R26 2.06171 -0.00000 0.00003 -0.00003 0.00000 2.06171 R27 2.06543 0.00001 -0.00003 0.00004 0.00001 2.06544 R28 2.06551 0.00000 -0.00000 0.00001 0.00001 2.06552 R29 2.61651 0.00002 0.00002 0.00002 0.00003 2.61654 R30 2.62891 0.00001 -0.00006 0.00004 -0.00003 2.62888 R31 2.04877 -0.00000 -0.00001 0.00000 -0.00000 2.04877 R32 2.59443 0.00000 -0.00002 0.00000 -0.00002 2.59442 R33 2.77705 -0.00001 -0.00003 0.00001 -0.00002 2.77703 R34 2.62021 -0.00002 -0.00001 -0.00002 -0.00004 2.62017 R35 2.04741 -0.00000 0.00000 -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 -0.00001 -0.00000 2.04870 R38 2.04317 0.00001 -0.00003 0.00003 0.00000 2.04318 R39 2.04224 -0.00000 -0.00000 0.00000 -0.00000 2.04224 R40 2.65096 -0.00001 0.00006 -0.00006 -0.00000 2.65095 R41 2.65007 -0.00002 0.00002 -0.00004 -0.00002 2.65006 R42 2.04367 0.00000 -0.00001 0.00000 -0.00000 2.04367 R43 2.61617 -0.00000 0.00006 -0.00004 0.00002 2.61619 R44 2.05013 0.00001 -0.00006 0.00006 0.00000 2.05014 R45 2.61782 0.00001 -0.00001 0.00002 0.00001 2.61783 R46 2.04872 0.00001 -0.00001 0.00002 0.00001 2.04873 R47 2.65017 -0.00001 0.00000 -0.00002 -0.00002 2.65014 R48 2.04981 0.00000 -0.00003 0.00002 -0.00001 2.04980 R49 2.64798 -0.00001 0.00004 -0.00005 -0.00000 2.64798 R50 2.05007 -0.00000 -0.00003 0.00002 -0.00001 2.05006 R51 2.69913 0.00002 -0.00007 0.00008 0.00001 2.69914 A1 1.56375 0.00000 -0.00006 0.00004 -0.00001 1.56373 A2 1.86906 0.00001 0.00016 -0.00009 0.00007 1.86913 A3 2.09784 -0.00001 0.00004 -0.00008 -0.00004 2.09780 A4 1.91096 -0.00000 -0.00002 0.00003 0.00001 1.91097 A5 2.27371 0.00001 -0.00001 0.00004 0.00003 2.27374 A6 1.95552 0.00001 -0.00004 0.00007 0.00003 1.95555 A7 1.79351 0.00001 0.00001 -0.00001 0.00001 1.79352 A8 1.79142 0.00001 -0.00011 0.00011 -0.00000 1.79142 A9 1.87369 0.00000 0.00008 -0.00005 0.00003 1.87372 A10 1.90476 0.00001 0.00022 -0.00015 0.00007 1.90483 A11 1.93171 -0.00000 -0.00003 0.00001 -0.00002 1.93169 A12 1.91955 -0.00000 -0.00027 0.00022 -0.00006 1.91950 A13 1.90856 -0.00000 -0.00001 -0.00001 -0.00002 1.90854 A14 1.92492 0.00000 0.00002 -0.00001 0.00000 1.92492 A15 1.94174 -0.00000 0.00014 -0.00012 0.00002 1.94176 A16 1.96939 -0.00000 -0.00003 0.00004 0.00002 1.96941 A17 1.85531 0.00001 -0.00013 0.00011 -0.00002 1.85528 A18 1.92017 0.00001 -0.00016 0.00014 -0.00002 1.92015 A19 1.90058 -0.00000 0.00002 -0.00003 -0.00001 1.90057 A20 1.87314 -0.00001 0.00016 -0.00015 0.00001 1.87315 A21 1.94419 0.00002 -0.00001 0.00004 0.00003 1.94422 A22 1.89338 -0.00001 -0.00002 -0.00003 -0.00005 1.89333 A23 1.87754 -0.00000 0.00005 -0.00001 0.00003 1.87757 A24 1.89611 -0.00000 0.00004 -0.00001 0.00003 1.89614 A25 1.94591 -0.00001 -0.00002 -0.00002 -0.00004 1.94587 A26 1.90580 0.00000 -0.00004 0.00002 -0.00002 1.90578 A27 2.14692 -0.00002 0.00016 -0.00010 0.00006 2.14698 A28 2.10641 0.00001 -0.00009 0.00005 -0.00004 2.10637 A29 2.02985 0.00001 -0.00008 0.00005 -0.00003 2.02982 A30 1.92518 -0.00001 0.00013 -0.00012 0.00000 1.92519 A31 1.93071 0.00000 0.00004 0.00000 0.00004 1.93074 A32 1.91997 0.00001 -0.00008 0.00009 0.00001 1.91998 A33 1.89962 -0.00000 -0.00001 -0.00000 -0.00001 1.89961 A34 1.89645 -0.00000 -0.00005 0.00002 -0.00003 1.89642 A35 1.89117 -0.00000 -0.00003 0.00002 -0.00001 1.89116 A36 1.98259 -0.00000 -0.00000 -0.00002 -0.00002 1.98256 A37 2.10948 -0.00001 -0.00005 0.00001 -0.00004 2.10944 A38 2.19082 0.00002 0.00004 0.00002 0.00006 2.19088 A39 2.08243 -0.00001 -0.00001 0.00001 -0.00000 2.08242 A40 2.04281 0.00001 -0.00007 0.00004 -0.00003 2.04278 A41 2.15795 -0.00000 0.00008 -0.00005 0.00003 2.15798 A42 2.13399 -0.00001 0.00003 -0.00003 0.00000 2.13399 A43 2.05653 -0.00000 0.00006 -0.00006 -0.00000 2.05653 A44 2.09263 0.00001 -0.00009 0.00009 -0.00000 2.09263 A45 2.00082 -0.00001 -0.00002 -0.00001 -0.00004 2.00079 A46 2.07725 -0.00001 0.00001 -0.00003 -0.00001 2.07723 A47 2.20511 0.00001 0.00001 0.00004 0.00005 2.20516 A48 2.04865 -0.00000 -0.00001 0.00001 -0.00001 2.04864 A49 2.11060 -0.00001 -0.00000 -0.00002 -0.00002 2.11058 A50 2.12394 0.00001 0.00001 0.00002 0.00003 2.12397 A51 2.06654 0.00000 0.00001 0.00001 0.00002 2.06655 A52 2.12155 -0.00000 0.00000 -0.00000 -0.00000 2.12155 A53 2.09509 0.00000 -0.00001 -0.00000 -0.00001 2.09508 A54 1.92685 -0.00000 0.00006 -0.00007 -0.00001 1.92684 A55 2.14385 0.00001 -0.00019 0.00015 -0.00004 2.14381 A56 2.21246 -0.00000 0.00013 -0.00008 0.00005 2.21250 A57 1.92207 -0.00001 0.00012 -0.00007 0.00005 1.92212 A58 2.10705 0.00000 -0.00015 0.00009 -0.00006 2.10700 A59 2.25406 0.00000 0.00003 -0.00002 0.00001 2.25407 A60 2.06897 -0.00000 0.00006 -0.00003 0.00003 2.06900 A61 2.08483 -0.00000 -0.00002 0.00001 -0.00001 2.08482 A62 2.12938 0.00000 -0.00004 0.00002 -0.00002 2.12936 A63 2.12483 0.00001 0.00001 0.00002 0.00003 2.12486 A64 2.08535 -0.00000 0.00000 -0.00001 -0.00001 2.08535 A65 2.07300 -0.00001 -0.00001 -0.00002 -0.00003 2.07298 A66 2.00199 -0.00002 0.00005 -0.00006 -0.00001 2.00199 A67 2.12290 0.00001 -0.00002 0.00005 0.00003 2.12293 A68 2.15828 0.00000 -0.00003 0.00001 -0.00002 2.15826 A69 2.10937 0.00000 0.00000 0.00000 0.00001 2.10938 A70 2.10131 -0.00000 0.00006 -0.00003 0.00003 2.10134 A71 2.07248 -0.00000 -0.00006 0.00002 -0.00004 2.07245 A72 2.11007 0.00000 0.00005 -0.00003 0.00003 2.11010 A73 2.07358 -0.00000 -0.00001 -0.00001 -0.00002 2.07356 A74 2.09954 -0.00000 -0.00005 0.00003 -0.00001 2.09953 A75 2.09084 0.00001 -0.00006 0.00007 0.00001 2.09085 A76 2.09904 -0.00000 -0.00001 -0.00000 -0.00002 2.09902 A77 2.09331 -0.00001 0.00007 -0.00007 0.00000 2.09331 A78 2.09010 0.00001 -0.00008 0.00008 -0.00001 2.09009 A79 2.10020 -0.00000 0.00003 -0.00001 0.00001 2.10022 A80 2.09288 -0.00001 0.00005 -0.00006 -0.00001 2.09288 A81 2.09298 -0.00002 0.00010 -0.00011 -0.00001 2.09297 A82 2.09445 0.00002 -0.00007 0.00007 0.00000 2.09445 A83 2.09575 -0.00000 -0.00003 0.00004 0.00001 2.09576 A84 3.14177 -0.00003 0.00035 -0.00040 -0.00005 3.14172 A85 3.14187 -0.00003 0.00001 -0.00061 -0.00060 3.14127 D1 0.00670 -0.00000 0.00005 -0.00011 -0.00006 0.00665 D2 3.12308 0.00000 -0.00022 0.00025 0.00003 3.12311 D3 -0.00446 0.00000 0.00001 0.00004 0.00005 -0.00442 D4 3.13330 0.00000 0.00009 0.00007 0.00016 3.13346 D5 -2.81210 0.00000 0.00095 -0.00017 0.00078 -2.81132 D6 -0.73220 0.00000 0.00079 -0.00003 0.00076 -0.73143 D7 1.38929 0.00001 0.00094 -0.00013 0.00080 1.39009 D8 3.10577 0.00000 0.00041 -0.00028 0.00013 3.10590 D9 -0.00005 0.00000 0.00009 -0.00011 -0.00002 -0.00008 D10 -0.98354 -0.00001 -0.00048 0.00004 -0.00045 -0.98398 D11 1.10265 -0.00000 -0.00045 0.00003 -0.00042 1.10223 D12 -3.12102 -0.00001 -0.00048 0.00004 -0.00044 -3.12146 D13 2.11385 -0.00001 -0.00008 -0.00018 -0.00026 2.11359 D14 -2.08315 -0.00001 -0.00005 -0.00018 -0.00023 -2.08337 D15 -0.02363 -0.00001 -0.00008 -0.00017 -0.00025 -0.02389 D16 -0.00511 -0.00000 -0.00009 0.00019 0.00010 -0.00501 D17 -3.13957 -0.00000 -0.00015 0.00010 -0.00006 -3.13963 D18 -3.10618 0.00000 -0.00046 0.00039 -0.00007 -3.10625 D19 0.04255 0.00000 -0.00052 0.00029 -0.00023 0.04232 D20 -0.00691 -0.00000 -0.00009 0.00014 0.00005 -0.00686 D21 -3.12191 -0.00000 0.00019 -0.00023 -0.00004 -3.12195 D22 0.00341 0.00000 0.00010 -0.00011 -0.00001 0.00340 D23 -3.13478 -0.00000 0.00002 -0.00012 -0.00010 -3.13488 D24 0.00525 -0.00001 -0.00006 -0.00000 -0.00006 0.00519 D25 -3.14118 -0.00000 -0.00003 0.00007 0.00004 -3.14114 D26 0.00772 0.00000 0.00005 -0.00018 -0.00013 0.00759 D27 -3.14136 -0.00000 0.00011 -0.00008 0.00004 -3.14133 D28 -0.00821 0.00000 0.00001 0.00011 0.00012 -0.00809 D29 3.13833 -0.00000 -0.00002 0.00004 0.00002 3.13835 D30 -0.92492 0.00000 0.00024 0.00006 0.00030 -0.92462 D31 1.24309 0.00001 0.00011 0.00019 0.00030 1.24339 D32 -2.99155 0.00000 0.00021 0.00010 0.00031 -2.99124 D33 -2.99530 -0.00000 0.00007 0.00016 0.00023 -2.99507 D34 -0.82729 0.00000 -0.00005 0.00028 0.00023 -0.82706 D35 1.22126 -0.00000 0.00005 0.00019 0.00024 1.22149 D36 1.17166 -0.00000 0.00023 0.00004 0.00028 1.17193 D37 -2.94352 0.00001 0.00011 0.00017 0.00027 -2.94324 D38 -0.89497 0.00000 0.00021 0.00008 0.00028 -0.89469 D39 1.16741 -0.00000 -0.00001 -0.00033 -0.00034 1.16707 D40 -0.91715 -0.00000 -0.00001 -0.00031 -0.00032 -0.91747 D41 -3.01815 0.00000 0.00003 -0.00033 -0.00030 -3.01845 D42 -3.06460 0.00000 0.00006 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-3.11750 0.00000 -0.00028 0.00003 -0.00025 -3.11775 D61 1.06304 0.00000 -0.00038 0.00011 -0.00027 1.06277 D62 -1.02571 -0.00000 -0.00031 0.00003 -0.00028 -1.02599 D63 1.92090 0.00000 0.00029 -0.00004 0.00025 1.92115 D64 -1.24909 0.00000 -0.00002 0.00036 0.00034 -1.24875 D65 -2.18249 0.00000 0.00033 -0.00005 0.00027 -2.18221 D66 0.93071 0.00000 0.00002 0.00034 0.00036 0.93108 D67 -0.11710 0.00000 0.00036 -0.00010 0.00026 -0.11684 D68 2.99610 0.00000 0.00005 0.00030 0.00035 2.99645 D69 -0.00132 -0.00000 0.00017 -0.00012 0.00005 -0.00126 D70 3.14121 -0.00000 0.00023 -0.00021 0.00002 3.14123 D71 3.13593 -0.00000 -0.00002 0.00008 0.00006 3.13599 D72 -0.00473 -0.00000 0.00004 -0.00001 0.00003 -0.00470 D73 3.14125 0.00000 -0.00014 0.00012 -0.00003 3.14122 D74 0.00803 -0.00000 -0.00015 0.00010 -0.00005 0.00798 D75 0.00389 -0.00000 0.00004 -0.00008 -0.00004 0.00386 D76 -3.12932 -0.00000 0.00003 -0.00009 -0.00006 -3.12938 D77 -3.13855 0.00000 0.00000 -0.00003 -0.00003 -3.13858 D78 0.00304 0.00000 0.00004 -0.00005 -0.00001 0.00303 D79 0.00213 0.00000 -0.00006 0.00006 -0.00000 0.00213 D80 -3.13946 0.00000 -0.00002 0.00004 0.00002 -3.13945 D81 -0.00059 0.00000 -0.00010 0.00011 0.00001 -0.00058 D82 -3.14081 -0.00000 0.00002 -0.00002 -0.00000 -3.14081 D83 3.13245 0.00000 -0.00009 0.00013 0.00003 3.13249 D84 -0.00776 0.00000 0.00003 -0.00001 0.00002 -0.00775 D85 0.00168 -0.00000 -0.00006 0.00003 -0.00003 0.00165 D86 -3.13566 -0.00000 -0.00015 -0.00001 -0.00016 -3.13582 D87 3.13958 0.00000 0.00002 0.00004 0.00006 3.13964 D88 0.00224 -0.00000 -0.00007 0.00001 -0.00007 0.00217 D89 -3.05095 -0.00001 -0.00125 -0.00026 -0.00151 -3.05246 D90 0.09095 -0.00001 -0.00136 -0.00013 -0.00149 0.08946 D91 0.09449 -0.00001 -0.00133 -0.00028 -0.00161 0.09288 D92 -3.04681 -0.00001 -0.00144 -0.00014 -0.00159 -3.04839 D93 -3.14153 0.00000 -0.00005 0.00005 0.00001 -3.14152 D94 0.00152 0.00000 -0.00001 -0.00002 -0.00002 0.00150 D95 0.00006 0.00000 -0.00009 0.00007 -0.00001 0.00005 D96 -3.14007 0.00000 -0.00004 0.00000 -0.00004 -3.14011 D97 3.14081 -0.00000 0.00013 -0.00014 -0.00001 3.14080 D98 -0.00225 -0.00000 0.00008 -0.00006 0.00002 -0.00223 D99 -0.00214 0.00000 0.00001 -0.00001 0.00000 -0.00213 D100 3.13799 0.00000 -0.00003 0.00007 0.00003 3.13802 D101 -3.13704 -0.00000 -0.00016 0.00008 -0.00008 -3.13712 D102 0.01133 -0.00000 -0.00029 0.00009 -0.00019 0.01113 D103 0.00426 -0.00000 -0.00005 -0.00005 -0.00010 0.00416 D104 -3.13056 -0.00000 -0.00018 -0.00004 -0.00022 -3.13078 D105 3.13794 -0.00000 0.00014 -0.00008 0.00006 3.13801 D106 -0.00177 -0.00000 0.00013 -0.00008 0.00005 -0.00172 D107 -0.00336 0.00000 0.00003 0.00005 0.00008 -0.00328 D108 3.14011 0.00000 0.00003 0.00005 0.00007 3.14018 D109 -0.00225 -0.00000 0.00002 0.00002 0.00004 -0.00221 D110 -3.14055 0.00000 -0.00001 0.00001 -0.00000 -3.14056 D111 3.13268 0.00000 0.00015 0.00000 0.00015 3.13284 D112 -0.00562 0.00000 0.00011 -0.00000 0.00011 -0.00551 D113 0.00046 0.00000 0.00001 -0.00002 -0.00000 0.00045 D114 -3.13989 -0.00000 -0.00002 -0.00001 -0.00003 -3.13993 D115 3.14015 0.00000 0.00002 -0.00001 0.00001 3.14015 D116 -0.00021 -0.00000 -0.00002 -0.00001 -0.00002 -0.00023 D117 -0.00073 0.00000 0.00002 0.00002 0.00004 -0.00069 D118 -3.14102 0.00000 0.00002 0.00000 0.00002 -3.14100 D119 3.13759 0.00000 0.00006 0.00003 0.00008 3.13767 D120 -0.00271 0.00000 0.00006 0.00001 0.00007 -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 -3.14132 D123 -3.14121 -0.00000 -0.00000 -0.00003 -0.00003 -3.14124 D124 -0.00092 -0.00000 -0.00001 -0.00001 -0.00001 -0.00093 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005573 0.000006 NO RMS Displacement 0.000968 0.000004 NO Predicted change in Energy=-8.014923D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751448 -1.691033 2.572893 2 9 0 -3.566987 -1.121959 1.734032 3 9 0 -6.996511 -1.101497 -1.443604 4 8 0 -0.861976 0.285084 -1.251342 5 7 0 -2.133364 2.035387 0.727696 6 7 0 1.549965 -1.021702 0.234402 7 7 0 -1.830575 2.735065 -0.385842 8 7 0 -3.510671 3.735389 0.732816 9 7 0 8.650101 0.930294 -1.678518 10 6 0 -1.553823 -0.209949 -0.133923 11 6 0 -0.884863 -1.561125 0.266550 12 6 0 -1.433039 0.803682 1.026873 13 6 0 -3.028678 -0.454587 -0.474939 14 6 0 -0.802871 -2.514420 -0.926810 15 6 0 0.479081 -1.379650 0.875433 16 6 0 -3.962878 -0.894684 0.463156 17 6 0 -3.504432 -0.246178 -1.771035 18 6 0 2.650912 -0.965394 1.058626 19 6 0 -5.297272 -1.119328 0.169761 20 6 0 -4.835146 -0.458143 -2.116799 21 6 0 -3.136452 2.642241 1.378437 22 6 0 2.403275 -1.296544 2.367781 23 6 0 -5.710551 -0.891669 -1.134024 24 6 0 3.946594 -0.567033 0.491122 25 6 0 -2.686401 3.742593 -0.339584 26 6 0 5.124692 -0.591655 1.252302 27 6 0 4.015418 -0.149632 -0.845898 28 6 0 6.334825 -0.207355 0.700461 29 6 0 5.220583 0.236267 -1.409548 30 6 0 6.389464 0.210294 -0.637185 31 6 0 7.635738 0.607035 -1.211214 32 1 0 -1.527016 -2.006631 1.032536 33 1 0 -0.375758 1.034764 1.180335 34 1 0 -1.850268 0.403958 1.951049 35 1 0 -0.147477 -2.102854 -1.695818 36 1 0 -1.793866 -2.677593 -1.357989 37 1 0 -0.403304 -3.480261 -0.607122 38 1 0 -1.063358 1.238570 -1.314379 39 1 0 -2.796865 0.084874 -2.522807 40 1 0 -5.985800 -1.459593 0.933954 41 1 0 -5.191996 -0.293322 -3.127157 42 1 0 -3.549477 2.263322 2.303006 43 1 0 3.086034 -1.326054 3.204977 44 1 0 -2.706926 4.505059 -1.106257 45 1 0 5.103480 -0.919555 2.286231 46 1 0 3.105503 -0.131659 -1.435042 47 1 0 7.240078 -0.231058 1.297574 48 1 0 5.263007 0.559050 -2.444391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435811 0.000000 3 F 8.747037 4.675406 0.000000 4 O 4.597059 4.267237 6.292224 0.000000 5 N 5.060939 3.610654 6.181001 2.931992 0.000000 6 N 2.560112 5.333118 8.710013 3.119710 4.812073 7 N 5.917035 4.731346 6.521117 2.773028 1.349518 8 N 7.141260 4.959782 6.346916 4.780907 2.187923 9 N 9.345297 12.849688 15.779728 9.543500 11.103792 10 C 3.851589 2.893760 5.668595 1.404398 2.473821 11 C 2.830832 3.088716 6.363028 2.390189 3.834881 12 C 3.658656 2.960051 6.378494 2.405269 1.448123 13 C 5.010732 2.369539 4.135275 2.417543 2.906525 14 C 3.916860 4.081589 6.373744 2.818872 5.020791 15 C 1.747145 4.144185 7.831972 3.015451 4.302229 16 C 5.225900 1.350374 3.589071 3.734561 3.464451 17 C 6.250587 3.613364 3.610179 2.744976 3.650893 18 C 2.535256 6.256433 9.967570 4.386346 5.657163 19 C 6.533674 2.332560 2.343219 4.864540 4.502647 20 C 7.397517 4.108257 2.353422 4.133700 4.648490 21 C 5.943042 3.805393 6.072853 4.200615 1.340866 22 C 1.710621 6.006342 10.144982 5.124594 5.862827 23 C 7.492506 3.587986 1.339238 4.990710 4.982963 24 C 3.975690 7.635881 11.125662 5.185040 6.617737 25 C 7.058726 5.360894 6.577318 4.014249 2.087939 26 C 4.698708 8.721157 12.427848 6.548061 7.736662 27 C 4.971675 8.068106 11.069141 4.913485 6.712528 28 C 6.073007 9.997533 13.532222 7.473017 8.760186 29 C 6.288680 9.431239 12.290165 6.084813 7.866714 30 C 6.760687 10.321265 13.474251 7.277786 8.822271 31 C 8.184989 11.711744 14.733492 8.503906 10.061557 32 H 2.768339 2.331572 6.071730 3.303080 4.098597 33 H 3.261868 3.891270 7.435256 2.590653 2.072513 34 H 3.397735 2.307086 6.346170 3.353529 2.058713 35 H 4.381730 4.941567 6.926442 2.531860 5.190588 36 H 4.785788 3.889030 5.436812 3.107611 5.165029 37 H 3.827178 4.588190 7.058937 3.847495 5.932724 38 H 5.194900 4.597072 6.379257 0.976558 2.439242 39 H 6.458369 4.491126 4.495462 2.323898 3.848442 40 H 6.937593 2.569976 2.608170 5.837207 5.205640 41 H 8.352765 5.192153 2.596877 4.754188 5.444079 42 H 5.848736 3.432807 6.102551 4.875395 2.130477 43 H 2.446023 6.816746 11.104838 6.167765 6.684184 44 H 7.993001 6.361626 7.067377 4.607937 3.129159 45 H 4.429169 8.690391 12.663118 7.039336 7.970736 46 H 4.902731 7.452909 10.148465 3.993534 6.067887 47 H 6.772023 10.852505 14.524193 8.509211 9.660381 48 H 7.112678 9.912306 12.411880 6.246106 8.182176 6 7 8 9 10 6 N 0.000000 7 N 5.091764 0.000000 8 N 6.963359 2.252724 0.000000 9 N 7.607988 10.713205 12.710919 0.000000 10 C 3.229258 2.968698 4.488450 10.382966 0.000000 11 C 2.494072 4.447161 5.930036 10.045197 1.559988 12 C 3.585854 2.425704 3.605264 10.440540 1.545796 13 C 4.667843 3.408412 4.387127 11.822029 1.533407 14 C 3.018685 5.376423 7.010467 10.089093 2.550134 15 C 1.298399 4.884282 6.488612 8.867021 2.553370 16 C 5.519049 4.294484 4.659912 12.923024 2.574667 17 C 5.492736 3.688953 4.703423 12.211688 2.546826 18 C 1.376444 5.988623 7.756843 6.861185 4.435388 19 C 6.848238 5.213735 5.203580 14.217815 3.864272 20 C 6.827546 4.713834 5.240252 13.563617 3.841936 21 C 6.057706 2.196955 1.323570 12.296282 3.595405 22 C 2.314083 6.462337 7.935251 7.768795 4.806021 23 C 7.389492 5.363506 5.452910 14.486005 4.329357 24 C 2.452847 6.711825 8.612784 5.391874 5.547322 25 C 6.401153 1.322758 1.352596 11.756617 4.116748 26 C 3.741621 7.882025 9.672780 4.830584 6.831536 27 C 2.829490 6.535194 8.615552 4.831126 5.614890 28 C 4.875988 8.747094 10.605662 3.509172 7.932653 29 C 4.214083 7.550550 9.647195 3.509360 6.907888 30 C 5.069342 8.602714 10.597918 2.590994 7.970301 31 C 6.463685 9.737599 11.739177 1.162669 9.288490 32 H 3.327900 4.958592 6.082394 10.933849 2.142291 33 H 2.971910 2.731378 4.161890 9.468372 2.159728 34 H 4.067059 3.300835 3.916562 11.122433 2.193597 35 H 2.788539 5.287185 7.162012 9.305786 2.828501 36 H 4.056956 5.499390 6.960260 11.054231 2.765000 37 H 3.250836 6.380936 7.969740 10.127439 3.498935 38 H 3.786425 1.921015 4.051475 9.725169 1.931901 39 H 5.265135 3.538905 4.943163 11.509152 2.709029 40 H 7.580823 6.050035 5.758000 15.058093 4.726986 41 H 7.568663 5.290093 5.827242 13.971379 4.711974 42 H 6.408964 3.225999 2.152669 12.901907 4.004788 43 H 3.358042 7.318450 8.674462 7.739410 5.824278 44 H 7.103773 2.102348 2.149555 11.920088 4.950392 45 H 4.104620 8.281144 9.913889 5.632024 7.119015 46 H 2.449269 5.803774 7.964133 5.650627 4.838218 47 H 5.842332 9.690641 11.473023 3.491994 8.909676 48 H 4.843696 7.700102 9.857038 3.492390 7.238701 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.523921 2.526805 0.000000 14 C 1.529576 3.901767 3.066157 0.000000 15 C 1.504664 2.906214 3.870869 2.485796 0.000000 16 C 3.155468 3.098759 1.395147 3.813292 4.487334 17 C 3.569731 3.636092 1.396296 3.627130 4.914970 18 C 3.672054 4.450763 5.905124 4.274348 2.218562 19 C 4.435528 4.400557 2.450313 4.832017 5.825118 20 C 4.743591 4.800959 2.441114 4.680127 6.167952 21 C 4.896349 2.530912 3.610674 6.111540 5.431455 22 C 3.911141 4.574526 6.188381 4.755725 2.436499 23 C 5.069225 5.083385 2.796047 5.173160 6.525917 24 C 4.937775 5.577306 7.042751 5.325436 3.582134 25 C 5.634036 3.474956 4.213288 6.560696 6.142794 26 C 6.166549 6.708324 8.335442 6.601633 4.727014 27 C 5.219444 5.839671 7.060446 5.367930 4.120874 28 C 7.358320 7.840182 9.440227 7.675759 5.974498 29 C 6.581519 7.108361 8.330732 6.639376 5.505831 30 C 7.541253 8.019523 9.442976 7.696599 6.304646 31 C 8.915455 9.342934 10.742389 9.001916 7.714840 32 H 1.094336 2.811890 2.633688 2.149714 2.107656 33 H 2.798720 1.093066 3.463537 4.149602 2.579363 34 H 2.762444 1.089936 2.830401 4.230371 3.124752 35 H 2.165201 4.184933 3.536757 1.091010 2.743525 36 H 2.170695 4.235214 2.691895 1.092983 3.440802 37 H 2.162934 4.699198 4.008087 1.093024 2.718297 38 H 3.220169 2.409825 2.726523 3.781931 3.745594 39 H 3.761060 3.870005 2.130380 3.644112 4.942134 40 H 5.145416 5.085143 3.426308 5.606948 6.465641 41 H 5.628140 5.708690 3.426399 5.388805 7.025806 42 H 5.086621 2.870257 3.921127 6.387674 5.615915 43 H 4.945466 5.449947 7.189641 5.797194 3.496548 44 H 6.480980 4.457940 5.010008 7.275350 6.979079 45 H 6.352242 6.876163 8.600713 6.910297 4.856656 46 H 4.567472 5.247309 6.217255 4.605566 3.714010 47 H 8.297395 8.738817 10.423010 8.651628 6.870848 48 H 7.045611 7.546294 8.582438 6.967363 6.137241 16 17 18 19 20 16 C 0.000000 17 C 2.371148 0.000000 18 C 6.640919 6.812673 0.000000 19 C 1.384613 2.782688 7.999212 0.000000 20 C 2.758185 1.391143 8.147495 2.424681 0.000000 21 C 3.745739 4.289237 6.827217 4.503270 4.971380 22 C 6.657101 7.289312 1.372906 8.010063 8.556231 23 C 2.367563 2.385247 8.644490 1.386536 1.385686 24 C 7.916305 7.793465 1.469539 9.265924 9.161444 25 C 4.876281 4.316077 7.253071 5.542053 5.042001 26 C 9.126801 9.149957 2.509338 10.491314 10.515086 27 C 8.119232 7.577160 2.480837 9.417965 8.946667 28 C 10.323344 10.144989 3.778111 11.679855 11.522504 29 C 9.440447 8.745818 3.760197 10.721806 10.104459 30 C 10.469132 9.969111 4.270222 11.789778 11.341426 31 C 11.814676 11.186812 5.698526 13.120601 12.549009 32 H 2.737525 3.856084 4.305803 3.968188 4.822846 33 H 4.135764 4.487761 3.629900 5.466505 5.743344 34 H 2.891958 4.124663 4.788754 4.168360 5.118603 35 H 4.547321 3.836933 4.088002 5.564899 4.985633 36 H 3.346632 3.001404 5.341133 4.127477 3.840720 37 H 4.527833 4.629360 4.292728 5.488941 5.572570 38 H 4.014676 2.893416 4.927921 5.068371 4.212968 39 H 3.351879 1.084162 6.603635 3.866789 2.148092 40 H 2.152438 3.866074 8.651738 1.083441 3.410865 41 H 3.842227 2.165447 8.915361 3.400446 1.084127 42 H 3.678172 4.785126 7.100557 4.364383 5.347335 43 H 7.575673 8.328329 2.219511 8.918244 9.582257 44 H 5.761744 4.863353 7.957324 6.322329 5.493987 45 H 9.247869 9.539969 2.743029 10.615790 10.880067 46 H 7.358490 6.619460 2.668361 8.611475 7.976546 47 H 11.253572 11.174126 4.653686 12.619276 12.550719 48 H 9.781826 8.830050 4.627969 11.007735 10.154540 21 22 23 24 25 21 C 0.000000 22 C 6.868872 0.000000 23 C 5.042516 8.846509 0.000000 24 C 7.826641 2.536901 9.798313 0.000000 25 C 2.089239 7.656861 5.590439 7.953588 0.000000 26 C 8.872457 3.024446 11.098966 1.402824 9.073752 27 C 7.993214 3.773876 9.758489 1.402349 7.766605 28 C 9.913876 4.407196 12.203472 2.424219 9.902843 29 C 9.132448 4.955295 10.992628 2.425054 8.715477 30 C 10.035944 5.214412 12.160245 2.800880 9.743564 31 C 11.264477 6.619025 13.430395 4.229204 10.823032 32 H 4.931729 4.211210 4.841393 5.685594 6.023327 33 H 3.200728 3.816811 6.125963 4.660847 3.870602 34 H 2.644251 4.599782 5.108631 6.056221 4.134320 35 H 6.395385 4.865111 5.721047 4.889056 6.515732 36 H 6.131167 5.779676 4.310465 6.389567 6.561445 37 H 6.992680 4.636330 5.928347 5.349267 7.579823 38 H 3.676856 5.657088 5.115355 5.623136 3.139207 39 H 4.677088 7.271012 3.372228 7.415052 4.261170 40 H 5.014120 8.512287 2.162136 9.982245 6.290523 41 H 5.757010 9.428092 2.144644 9.832634 5.507919 42 H 1.081202 6.936288 5.141730 8.214920 3.149036 43 H 7.602824 1.080707 9.818122 2.946469 8.460266 44 H 3.135010 8.475948 6.176343 8.517457 1.081464 45 H 9.022581 2.727615 11.342054 2.164503 9.450544 46 H 7.387299 4.038755 8.853871 2.146415 7.053793 47 H 10.767301 5.067077 13.193479 3.407387 10.816893 48 H 9.460687 5.897313 11.146328 3.408555 8.818063 26 27 28 29 30 26 C 0.000000 27 C 2.414191 0.000000 28 C 1.384427 2.788227 0.000000 29 C 2.789283 1.385296 2.427030 0.000000 30 C 2.411003 2.410229 1.402396 1.401250 0.000000 31 C 3.716332 3.716547 2.451552 2.451485 1.428324 32 H 6.804092 6.139669 8.071940 7.518276 8.388885 33 H 5.736320 4.979040 6.841423 6.218048 7.053464 34 H 7.080223 6.521936 8.302616 7.830624 8.638845 35 H 6.226628 4.676230 7.166262 5.862551 7.014482 36 H 7.683177 6.356147 8.741563 7.595771 8.707833 37 H 6.508475 5.538520 7.604215 6.788562 7.730641 38 H 6.944749 5.285882 7.802781 6.364086 7.553840 39 H 8.801148 7.019560 9.688273 8.095786 9.378696 40 H 11.148888 10.242472 12.386300 11.573719 12.585872 41 H 11.211722 9.486899 12.146014 10.566572 11.856804 42 H 9.192175 8.541989 10.313672 9.736836 10.566088 43 H 2.916917 4.319411 4.251909 5.318928 5.294830 44 H 9.637092 8.180700 10.354919 9.008883 10.070221 45 H 1.084886 3.403952 2.130283 3.874070 3.387724 46 H 3.392719 1.084140 3.872290 2.146995 3.396750 47 H 2.146378 3.872924 1.084707 3.409584 2.159081 48 H 3.874119 2.147996 3.409731 1.084845 2.157900 31 32 33 34 35 31 C 0.000000 32 H 9.788857 0.000000 33 H 8.371769 3.255354 0.000000 34 H 10.001273 2.599827 1.779353 0.000000 35 H 8.255712 3.058807 4.262513 4.741650 0.000000 36 H 9.986379 2.497200 4.715476 4.522043 1.776246 37 H 9.038646 2.474427 4.856049 4.870842 1.774248 38 H 8.722600 4.031665 2.595752 3.461044 3.485606 39 H 10.527684 4.315944 4.525186 4.584021 3.534024 40 H 13.943422 4.493298 6.144518 4.648648 6.435488 41 H 13.001240 5.802633 6.596548 6.118947 5.547099 42 H 11.840695 4.892540 3.583607 2.543309 6.828447 43 H 6.628679 5.144212 4.653669 5.378880 5.922567 44 H 11.053340 6.954764 4.765060 5.186523 7.110758 45 H 4.579839 6.834981 5.921522 7.086512 6.695481 46 H 4.595520 5.573571 4.507761 6.025957 3.812544 47 H 2.674503 8.949014 7.721205 9.135900 8.187795 48 H 2.674488 8.048363 6.720164 8.363171 6.076136 36 37 38 39 40 36 H 0.000000 37 H 1.772495 0.000000 38 H 3.983953 4.816975 0.000000 39 H 3.161334 4.702038 2.407563 0.000000 40 H 4.930400 6.133700 6.046944 4.950140 0.000000 41 H 4.512426 6.280025 4.762196 2.498984 4.299178 42 H 6.395131 7.166310 4.507370 5.347947 4.655112 43 H 6.816211 5.598945 6.649761 8.331070 9.352729 44 H 7.244829 8.325932 3.662592 4.642493 7.105671 45 H 7.996526 6.727063 7.460013 9.303289 11.184473 46 H 5.521914 4.920398 4.389930 6.005669 9.488274 47 H 9.728808 8.520944 8.827749 10.744085 13.287791 48 H 7.839361 7.197129 6.462319 8.074189 11.917374 41 42 43 44 45 41 H 0.000000 42 H 6.222617 0.000000 43 H 10.473214 7.597840 0.000000 44 H 5.769235 4.166336 9.281541 0.000000 45 H 11.648767 9.219797 2.253758 10.096428 0.000000 46 H 8.469821 7.999856 4.791319 7.442552 4.296576 47 H 13.196158 11.119682 4.700350 11.276175 2.452860 48 H 10.511888 10.153925 6.340993 8.993410 4.958882 46 47 48 46 H 0.000000 47 H 4.956994 0.000000 48 H 2.480058 4.305274 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757775 0.0624402 0.0596357 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7088597921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= -0.000003 -0.000071 0.000027 Rot= 1.000000 -0.000031 -0.000004 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1273 575. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3534 230. Error on total polarization charges = 0.01046 SCF Done: E(RPBE1PBE) = -1793.75085400 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000017520 -0.000003446 -0.000041285 2 9 0.000004952 -0.000001169 -0.000008496 3 9 -0.000022354 -0.000001897 -0.000003013 4 8 0.000003994 -0.000005385 -0.000018711 5 7 -0.000002273 0.000027909 0.000062552 6 7 0.000014442 0.000000744 0.000014768 7 7 -0.000003373 0.000004097 0.000000474 8 7 0.000031963 -0.000002010 -0.000006766 9 7 -0.000023727 -0.000011071 0.000018829 10 6 0.000008714 -0.000039048 0.000030093 11 6 -0.000003489 0.000030913 -0.000010566 12 6 -0.000004278 -0.000007973 -0.000024236 13 6 -0.000007760 0.000004792 -0.000039881 14 6 -0.000003659 -0.000001783 -0.000003802 15 6 0.000004838 -0.000001622 0.000031910 16 6 0.000009476 -0.000005495 0.000033132 17 6 0.000015425 0.000004539 0.000016315 18 6 -0.000016856 0.000007716 -0.000015043 19 6 -0.000020620 0.000001399 -0.000018298 20 6 -0.000026423 -0.000006448 0.000004298 21 6 -0.000003648 -0.000039974 -0.000032423 22 6 0.000011850 -0.000008413 0.000009725 23 6 0.000041823 0.000010265 0.000007009 24 6 0.000005874 -0.000004019 -0.000006808 25 6 -0.000021237 0.000011041 0.000007606 26 6 0.000005011 0.000011612 -0.000019233 27 6 -0.000004593 -0.000007985 0.000008236 28 6 -0.000029652 -0.000006161 -0.000009341 29 6 0.000010706 -0.000001704 0.000016314 30 6 0.000002882 -0.000003796 0.000009043 31 6 0.000030568 0.000024739 -0.000038851 32 1 0.000002990 -0.000010747 0.000006865 33 1 0.000002496 -0.000002370 -0.000000090 34 1 -0.000001413 -0.000004133 0.000011127 35 1 -0.000002866 0.000004111 0.000000902 36 1 -0.000005789 0.000001714 -0.000005393 37 1 0.000000848 -0.000002121 -0.000006857 38 1 0.000003382 0.000017998 -0.000003867 39 1 0.000002729 0.000003290 0.000003946 40 1 0.000005211 -0.000001717 0.000002584 41 1 0.000001869 0.000004657 0.000003490 42 1 -0.000003274 0.000007790 0.000011844 43 1 0.000002448 -0.000005944 -0.000005211 44 1 -0.000002097 0.000004751 0.000007831 45 1 0.000001130 -0.000003519 0.000007600 46 1 -0.000001839 0.000003094 -0.000003643 47 1 0.000003913 -0.000001118 -0.000000845 48 1 -0.000000791 0.000003897 -0.000003833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062552 RMS 0.000015230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034374 RMS 0.000007725 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= -9.54D-08 DEPred=-8.01D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 4.06D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00095 0.00315 0.00373 0.00463 0.00720 Eigenvalues --- 0.00816 0.01005 0.01292 0.01510 0.01685 Eigenvalues --- 0.01730 0.01800 0.01966 0.02003 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 0.02887 Eigenvalues --- 0.03575 0.03899 0.04886 0.04949 0.05390 Eigenvalues --- 0.05622 0.05695 0.05826 0.05901 0.06113 Eigenvalues --- 0.06802 0.08032 0.08667 0.09375 0.12766 Eigenvalues --- 0.14683 0.15880 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16047 0.16081 0.16220 0.16348 0.17103 Eigenvalues --- 0.17789 0.18925 0.20711 0.21990 0.22333 Eigenvalues --- 0.22667 0.23397 0.23549 0.23855 0.24185 Eigenvalues --- 0.24345 0.24776 0.24837 0.24988 0.24996 Eigenvalues --- 0.25044 0.25189 0.25506 0.25962 0.26249 Eigenvalues --- 0.27576 0.27954 0.29240 0.29969 0.30918 Eigenvalues --- 0.31855 0.33419 0.33719 0.34376 0.34455 Eigenvalues --- 0.34487 0.34501 0.34723 0.34785 0.35194 Eigenvalues --- 0.35396 0.35405 0.35470 0.35480 0.35535 Eigenvalues --- 0.35616 0.35644 0.35855 0.35926 0.36017 Eigenvalues --- 0.36399 0.41211 0.41682 0.42376 0.42837 Eigenvalues --- 0.43096 0.43383 0.45351 0.46306 0.46487 Eigenvalues --- 0.46767 0.47101 0.47557 0.47638 0.47795 Eigenvalues --- 0.48121 0.48792 0.49408 0.50200 0.52496 Eigenvalues --- 0.53349 0.54797 0.56932 0.60597 0.61079 Eigenvalues --- 0.64048 0.66059 1.27862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.04109670D-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: 2.41798 -1.03019 -0.25282 -0.13497 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00198414 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000274 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 3.30163 -0.00003 0.00024 -0.00013 0.00011 3.30173 R2 3.23261 0.00001 -0.00009 0.00004 -0.00005 3.23255 R3 2.55184 -0.00001 0.00006 -0.00002 0.00004 2.55187 R4 2.53079 0.00002 -0.00003 0.00004 0.00001 2.53080 R5 2.65393 0.00003 -0.00014 0.00008 -0.00006 2.65387 R6 1.84543 0.00002 -0.00005 0.00004 -0.00001 1.84541 R7 2.55022 0.00002 -0.00004 0.00002 -0.00002 2.55020 R8 2.73656 0.00001 -0.00002 0.00003 0.00001 2.73657 R9 2.53387 -0.00002 0.00002 -0.00002 -0.00000 2.53386 R10 2.45362 -0.00000 -0.00006 0.00001 -0.00005 2.45357 R11 2.60110 -0.00002 0.00010 -0.00005 0.00005 2.60116 R12 2.49965 0.00000 -0.00004 0.00002 -0.00002 2.49963 R13 2.50119 0.00000 -0.00000 -0.00000 -0.00000 2.50118 R14 2.55604 -0.00003 0.00008 -0.00006 0.00003 2.55606 R15 2.19713 -0.00003 0.00001 -0.00002 -0.00000 2.19712 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 0.00001 -0.00002 2.89770 R19 2.89048 0.00000 -0.00002 0.00001 -0.00001 2.89047 R20 2.84340 -0.00000 -0.00003 0.00000 -0.00003 2.84337 R21 2.06800 0.00001 -0.00000 0.00001 0.00001 2.06800 R22 2.06560 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 0.00001 -0.00010 0.00004 -0.00006 2.63638 R25 2.63862 -0.00002 0.00008 -0.00005 0.00004 2.63865 R26 2.06171 -0.00000 0.00001 -0.00001 0.00001 2.06171 R27 2.06544 0.00001 0.00001 0.00001 0.00002 2.06545 R28 2.06552 0.00000 0.00001 -0.00000 0.00001 2.06553 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 2.59440 R33 2.77703 0.00000 -0.00004 0.00002 -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 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04224 -0.00000 -0.00000 -0.00000 -0.00001 2.04223 R40 2.65095 -0.00001 0.00001 -0.00000 0.00000 2.65096 R41 2.65006 -0.00001 -0.00001 -0.00000 -0.00002 2.65004 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 2.05014 0.00001 -0.00001 0.00002 0.00001 2.05015 R45 2.61783 0.00001 0.00000 0.00000 0.00001 2.61784 R46 2.04873 0.00000 0.00001 -0.00000 0.00001 2.04873 R47 2.65014 -0.00001 -0.00003 0.00000 -0.00003 2.65012 R48 2.04980 0.00000 -0.00002 0.00001 -0.00000 2.04979 R49 2.64798 -0.00001 0.00001 -0.00001 -0.00001 2.64797 R50 2.05006 0.00000 -0.00002 0.00001 -0.00001 2.05005 R51 2.69914 0.00002 0.00000 0.00002 0.00002 2.69916 A1 1.56373 0.00000 -0.00004 0.00001 -0.00003 1.56371 A2 1.86913 0.00001 0.00012 0.00005 0.00017 1.86931 A3 2.09780 -0.00001 -0.00004 -0.00003 -0.00007 2.09773 A4 1.91097 -0.00001 0.00003 -0.00003 -0.00000 1.91097 A5 2.27374 0.00002 0.00003 0.00004 0.00008 2.27381 A6 1.95555 0.00000 0.00006 -0.00001 0.00004 1.95560 A7 1.79352 0.00001 0.00001 0.00001 0.00002 1.79353 A8 1.79142 0.00002 -0.00001 0.00000 -0.00001 1.79141 A9 1.87372 -0.00000 0.00007 -0.00002 0.00005 1.87377 A10 1.90483 0.00000 0.00011 0.00003 0.00014 1.90497 A11 1.93169 0.00000 -0.00004 0.00001 -0.00003 1.93166 A12 1.91950 0.00001 -0.00012 0.00006 -0.00006 1.91943 A13 1.90854 -0.00000 -0.00004 -0.00002 -0.00005 1.90848 A14 1.92492 -0.00001 0.00002 -0.00006 -0.00005 1.92488 A15 1.94176 -0.00002 0.00006 -0.00008 -0.00001 1.94175 A16 1.96941 0.00000 0.00003 0.00002 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0.00001 -0.00003 0.00002 D96 -3.14011 0.00000 -0.00008 0.00005 -0.00003 -3.14015 D97 3.14080 -0.00000 -0.00000 0.00002 0.00002 3.14081 D98 -0.00223 -0.00000 0.00005 -0.00003 0.00002 -0.00221 D99 -0.00213 0.00000 -0.00000 0.00003 0.00003 -0.00210 D100 3.13802 0.00000 0.00005 -0.00002 0.00003 3.13805 D101 -3.13712 -0.00000 -0.00020 0.00001 -0.00019 -3.13731 D102 0.01113 -0.00000 -0.00045 0.00001 -0.00044 0.01070 D103 0.00416 -0.00000 -0.00021 0.00000 -0.00021 0.00395 D104 -3.13078 -0.00000 -0.00046 0.00001 -0.00046 -3.13123 D105 3.13801 0.00000 0.00016 -0.00001 0.00015 3.13815 D106 -0.00172 0.00000 0.00013 -0.00001 0.00012 -0.00160 D107 -0.00328 0.00000 0.00017 -0.00000 0.00016 -0.00311 D108 3.14018 0.00000 0.00014 -0.00000 0.00014 3.14032 D109 -0.00221 0.00000 0.00010 0.00002 0.00011 -0.00209 D110 -3.14056 -0.00000 -0.00001 -0.00001 -0.00002 -3.14058 D111 3.13284 0.00000 0.00035 0.00001 0.00036 3.13319 D112 -0.00551 0.00000 0.00024 -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 3.14015 -0.00000 0.00002 -0.00001 0.00000 3.14016 D116 -0.00023 -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 3.13767 0.00000 0.00017 -0.00001 0.00016 3.13784 D120 -0.00264 0.00000 0.00012 -0.00002 0.00010 -0.00254 D121 0.00156 0.00000 -0.00011 0.00003 -0.00008 0.00148 D122 -3.14132 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 0.000034 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.012518 0.000006 NO RMS Displacement 0.001984 0.000004 NO Predicted change in Energy=-9.513529D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751271 -1.692884 2.572099 2 9 0 -3.566511 -1.123357 1.733836 3 9 0 -6.997040 -1.101195 -1.442732 4 8 0 -0.862451 0.284986 -1.251791 5 7 0 -2.132677 2.035279 0.727796 6 7 0 1.549744 -1.021678 0.234118 7 7 0 -1.828999 2.735342 -0.385243 8 7 0 -3.508947 3.736119 0.733223 9 7 0 8.649901 0.930949 -1.678059 10 6 0 -1.553969 -0.210138 -0.134248 11 6 0 -0.885047 -1.561423 0.265886 12 6 0 -1.432895 0.803205 1.026755 13 6 0 -3.028917 -0.454660 -0.474890 14 6 0 -0.803113 -2.514419 -0.927711 15 6 0 0.478892 -1.380214 0.874819 16 6 0 -3.962798 -0.895347 0.463194 17 6 0 -3.505111 -0.245460 -1.770718 18 6 0 2.650680 -0.965739 1.058430 19 6 0 -5.297298 -1.119903 0.170101 20 6 0 -4.835909 -0.457285 -2.116174 21 6 0 -3.135779 2.642317 1.378340 22 6 0 2.402998 -1.297936 2.367304 23 6 0 -5.711001 -0.891481 -1.133386 24 6 0 3.946320 -0.566946 0.491167 25 6 0 -2.684267 3.743323 -0.338880 26 6 0 5.123777 -0.587978 1.253446 27 6 0 4.015795 -0.152745 -0.846805 28 6 0 6.333897 -0.203524 0.701668 29 6 0 5.220941 0.233323 -1.410390 30 6 0 6.389192 0.210788 -0.636974 31 6 0 7.635461 0.607706 -1.210919 32 1 0 -1.527220 -2.007116 1.031754 33 1 0 -0.375550 1.033875 1.180422 34 1 0 -1.850374 0.403391 1.950784 35 1 0 -0.147957 -2.102545 -1.696761 36 1 0 -1.794158 -2.677714 -1.358751 37 1 0 -0.403266 -3.480261 -0.608360 38 1 0 -1.062839 1.238719 -1.314152 39 1 0 -2.797810 0.086133 -2.522498 40 1 0 -5.985515 -1.460656 0.934354 41 1 0 -5.193096 -0.291844 -3.126309 42 1 0 -3.549464 2.263079 2.302486 43 1 0 3.085745 -1.328285 3.204475 44 1 0 -2.703995 4.506241 -1.105122 45 1 0 5.102127 -0.912940 2.288299 46 1 0 3.106371 -0.137410 -1.436788 47 1 0 7.238623 -0.224433 1.299679 48 1 0 5.263838 0.553557 -2.446000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435119 0.000000 3 F 8.746730 4.675427 0.000000 4 O 4.597630 4.267240 6.292149 0.000000 5 N 5.061404 3.611782 6.181479 2.931853 0.000000 6 N 2.560123 5.332500 8.710091 3.119933 4.811334 7 N 5.917166 4.732758 6.522725 2.772970 1.349506 8 N 7.141779 4.961758 6.348321 4.780642 2.187923 9 N 9.345411 12.849199 15.780106 9.543784 11.102778 10 C 3.851880 2.893792 5.668610 1.404367 2.473847 11 C 2.830801 3.088207 6.362990 2.390205 3.834867 12 C 3.659116 2.960392 6.378465 2.405354 1.448129 13 C 5.010704 2.369522 4.135303 2.417483 2.906801 14 C 3.916593 4.081085 6.373945 2.818726 5.020776 15 C 1.747201 4.143570 7.831887 3.015719 4.302034 16 C 5.225513 1.350394 3.589088 3.734503 3.465245 17 C 6.250751 3.613361 3.610184 2.744870 3.650742 18 C 2.535289 6.255755 9.967580 4.386743 5.656494 19 C 6.533230 2.332575 2.343225 4.864500 4.503445 20 C 7.397513 4.108236 2.353429 4.133582 4.648495 21 C 5.943752 3.806863 6.073028 4.200311 1.340864 22 C 1.710593 6.005564 10.144743 5.125100 5.862649 23 C 7.492251 3.587976 1.339243 4.990645 4.983405 24 C 3.975720 7.635211 11.125759 5.185361 6.616779 25 C 7.058971 5.362749 6.579350 4.014039 2.087933 26 C 4.698774 8.720007 12.427670 6.547764 7.733946 27 C 4.971725 8.068033 11.069653 4.914560 6.713458 28 C 6.073090 9.996476 13.532116 7.472755 8.757614 29 C 6.288755 9.431121 12.290690 6.085678 7.867312 30 C 6.760789 10.320692 13.474485 7.278037 8.821203 31 C 8.185109 11.711205 14.733776 8.504135 10.060472 32 H 2.768199 2.330807 6.071467 3.303063 4.098771 33 H 3.262163 3.891291 7.435294 2.591055 2.072481 34 H 3.398376 2.307195 6.345699 3.353580 2.058749 35 H 4.381734 4.941085 6.926556 2.531562 5.190296 36 H 4.785466 3.888619 5.437136 3.107590 5.165325 37 H 3.826615 4.587700 7.059320 3.847329 5.932735 38 H 5.195021 4.597609 6.380162 0.976550 2.438978 39 H 6.458777 4.491119 4.495462 2.323759 3.847854 40 H 6.936888 2.569927 2.608244 5.837147 5.206590 41 H 8.352860 5.192130 2.596862 4.754055 5.443877 42 H 5.849671 3.433890 6.101703 4.875015 2.130452 43 H 2.445936 6.815958 11.104534 6.168404 6.684268 44 H 7.993121 6.363646 7.070187 4.607796 3.129161 45 H 4.429312 8.688900 12.662775 7.038711 7.966778 46 H 4.902771 7.453341 10.149277 3.995521 6.070719 47 H 6.772085 10.851150 14.523899 8.508637 9.656843 48 H 7.112740 9.912524 12.412650 6.247374 8.183943 6 7 8 9 10 6 N 0.000000 7 N 5.090650 0.000000 8 N 6.962478 2.252720 0.000000 9 N 7.607983 10.711422 12.709086 0.000000 10 C 3.229137 2.968920 4.488584 10.382889 0.000000 11 C 2.494102 4.447156 5.930195 10.045202 1.559979 12 C 3.585332 2.425652 3.605294 10.440072 1.545784 13 C 4.667798 3.409391 4.387778 11.822111 1.533395 14 C 3.018950 5.376495 7.010668 10.089255 2.550114 15 C 1.298372 4.883842 6.488434 8.867020 2.553393 16 C 5.518746 4.295910 4.661478 12.922867 2.574666 17 C 5.493036 3.689725 4.703478 12.212160 2.546810 18 C 1.376473 5.987462 7.755916 6.861228 4.435367 19 C 6.848047 5.215402 5.205406 14.217808 3.864301 20 C 6.827810 4.714923 5.240661 13.564152 3.841907 21 C 6.057081 2.196942 1.323569 12.295227 3.595350 22 C 2.314053 6.461706 7.934925 7.768957 4.806106 23 C 7.389550 5.365026 5.454168 14.486319 4.329368 24 C 2.452841 6.710254 8.611386 5.391930 5.547218 25 C 6.400032 1.322746 1.352611 11.754412 4.116952 26 C 3.741769 7.878506 9.669146 4.830571 6.830867 27 C 2.829283 6.535725 8.616350 4.831182 5.615451 28 C 4.876074 8.743637 10.602046 3.509132 7.932038 29 C 4.213920 7.550674 9.647570 3.509429 6.908299 30 C 5.069322 8.600895 10.596158 2.591003 7.970176 31 C 6.463665 9.735737 11.737312 1.162667 9.288364 32 H 3.327915 4.958816 6.082854 10.933851 2.142290 33 H 2.971119 2.731082 4.161765 9.467855 2.159767 34 H 4.066764 3.300829 3.916681 11.122167 2.193543 35 H 2.789042 5.286883 7.161779 9.306167 2.828343 36 H 4.057262 5.500010 6.960899 11.054537 2.765147 37 H 3.250945 6.380925 7.970021 10.127333 3.498943 38 H 3.785780 1.920873 4.051197 9.724427 1.931985 39 H 5.265682 3.539034 4.942452 11.509860 2.708996 40 H 7.580446 6.051806 5.760235 15.057884 4.726977 41 H 7.569084 5.290978 5.827249 13.972159 4.711938 42 H 6.408565 3.225976 2.152691 12.901311 4.004556 43 H 3.358024 7.318050 8.674402 7.739710 5.824454 44 H 7.102518 2.102363 2.149546 11.917295 4.950695 45 H 4.104985 8.276370 9.908714 5.631929 7.118024 46 H 2.448865 5.806576 7.967158 5.650693 4.839490 47 H 5.842461 9.686124 11.468091 3.491925 8.908760 48 H 4.843438 7.701638 9.858900 3.492504 7.239469 11 12 13 14 15 11 C 0.000000 12 C 2.543722 0.000000 13 C 2.523856 2.526746 0.000000 14 C 1.529571 3.901690 3.066244 0.000000 15 C 1.504649 2.906085 3.870799 2.485774 0.000000 16 C 3.155176 3.098885 1.395113 3.813085 4.486997 17 C 3.569909 3.635882 1.396315 3.627620 4.915162 18 C 3.672102 4.450364 5.905090 4.274559 2.218595 19 C 4.435321 4.400661 2.450330 4.831932 5.824840 20 C 4.743695 4.800765 2.441115 4.680565 6.168059 21 C 4.896404 2.530960 3.610699 6.111556 5.431402 22 C 3.911090 4.574488 6.188286 4.755639 2.436486 23 C 5.069183 5.083342 2.796070 5.173354 6.525835 24 C 4.937798 5.576748 7.042712 5.325691 3.582129 25 C 5.634116 3.474937 4.214301 6.560853 6.142415 26 C 6.166753 6.706469 8.334947 6.602776 4.727151 27 C 5.219263 5.840572 7.060979 5.367115 4.120722 28 C 7.358462 7.838510 9.439790 7.676720 5.974585 29 C 6.581346 7.109006 8.331184 6.638697 5.505698 30 C 7.541249 8.018977 9.442979 7.696787 6.304637 31 C 8.915444 9.342402 10.742407 9.002078 7.714830 32 H 1.094340 2.811908 2.633475 2.149695 2.107633 33 H 2.798488 1.093069 3.463545 4.149388 2.579009 34 H 2.762468 1.089940 2.830037 4.230379 3.124809 35 H 2.165202 4.184732 3.536725 1.091012 2.743670 36 H 2.170722 4.235322 2.692176 1.092992 3.440799 37 H 2.162951 4.699129 4.008256 1.093030 2.718128 38 H 3.220082 2.409660 2.727151 3.781909 3.745309 39 H 3.761408 3.869675 2.130391 3.644864 4.942541 40 H 5.145073 5.085268 3.426292 5.606692 6.465182 41 H 5.628331 5.708431 3.426399 5.389399 7.026025 42 H 5.086616 2.870294 3.920573 6.387574 5.616001 43 H 4.945387 5.450121 7.189579 5.796991 3.496524 44 H 6.481110 4.457923 5.011317 7.275609 6.978631 45 H 6.352711 6.873366 8.599948 6.912259 4.857013 46 H 4.567092 5.249641 6.218331 4.603628 3.713722 47 H 8.297607 8.736460 10.422306 8.653024 6.870975 48 H 7.045300 7.547753 8.583213 6.966030 6.137020 16 17 18 19 20 16 C 0.000000 17 C 2.371116 0.000000 18 C 6.640583 6.812976 0.000000 19 C 1.384637 2.782690 7.998953 0.000000 20 C 2.758145 1.391127 8.147739 2.424665 0.000000 21 C 3.746534 4.288617 6.826676 4.504032 4.970876 22 C 6.656656 7.289492 1.372899 8.009617 8.556287 23 C 2.367551 2.385264 8.644494 1.386508 1.385707 24 C 7.915982 7.793799 1.469526 9.265707 9.161758 25 C 4.878035 4.316750 7.251854 5.544182 5.043158 26 C 9.126052 9.149897 2.509372 10.490729 10.515074 27 C 8.119451 7.578010 2.480810 9.418237 8.947441 28 C 10.322665 10.144976 3.778140 11.679342 11.522552 29 C 9.440618 8.746603 3.760194 10.722058 10.105212 30 C 10.468887 9.969492 4.270255 11.789663 11.341836 31 C 11.814458 11.187207 5.698571 13.120522 12.549453 32 H 2.737030 3.856078 4.305812 3.967756 4.822743 33 H 4.135778 4.487770 3.629242 5.466545 5.743336 34 H 2.891708 4.124165 4.788559 4.168038 5.118040 35 H 4.547059 3.837280 4.088492 5.564753 4.985949 36 H 3.346538 3.002156 5.341367 4.127489 3.841386 37 H 4.527722 4.629952 4.292737 5.488975 5.573169 38 H 4.015340 2.894120 4.927373 5.069196 4.213754 39 H 3.351844 1.084160 6.604205 3.866789 2.148081 40 H 2.152429 3.866073 8.651254 1.083438 3.410876 41 H 3.842185 2.165427 8.915772 3.400421 1.084125 42 H 3.678246 4.783903 7.100332 4.364236 5.346015 43 H 7.575224 8.328532 2.219512 8.917750 9.582305 44 H 5.763797 4.864511 7.955882 6.324943 5.495805 45 H 9.246847 9.539691 2.743166 10.614973 10.879870 46 H 7.359181 6.620791 2.668313 8.612145 7.977700 47 H 11.252629 11.173880 4.653703 12.618523 12.550562 48 H 9.782307 8.831132 4.627946 11.008272 10.155564 21 22 23 24 25 21 C 0.000000 22 C 6.868893 0.000000 23 C 5.042645 8.846300 0.000000 24 C 7.825762 2.536942 9.798385 0.000000 25 C 2.089240 7.656238 5.592295 7.951859 0.000000 26 C 8.869649 3.024460 11.098717 1.402825 9.069798 27 C 7.994288 3.773999 9.759017 1.402340 7.767120 28 C 9.911178 4.407272 12.203290 2.424234 9.898870 29 C 9.133183 4.955454 10.993147 2.425079 8.715535 30 C 10.034883 5.214563 12.160431 2.800927 9.741423 31 C 11.263370 6.619200 13.430622 4.229263 10.820782 32 H 4.932019 4.211086 4.841126 5.685592 6.023698 33 H 3.200800 3.816590 6.125989 4.660070 3.870344 34 H 2.644379 4.599911 5.108154 6.055881 4.134378 35 H 6.395079 4.865325 5.721148 4.889601 6.515434 36 H 6.131423 5.779567 4.310810 6.389885 6.562175 37 H 6.992822 4.635972 5.928700 5.349323 7.579956 38 H 3.676504 5.656834 5.116233 5.622391 3.138984 39 H 4.675985 7.271466 3.372246 7.415658 4.260999 40 H 5.015228 8.511579 2.162144 9.981807 6.292913 41 H 5.756190 9.428290 2.144653 9.833145 5.508771 42 H 1.081204 6.936630 5.140886 8.214419 3.149048 43 H 7.603144 1.080704 9.817871 2.946569 8.459882 44 H 3.135002 8.475116 6.178858 8.515401 1.081462 45 H 9.018368 2.727593 11.341610 2.164552 9.445146 46 H 7.390281 4.038894 8.854757 2.146398 7.056697 47 H 10.763487 5.067099 13.193086 3.407384 10.811646 48 H 9.462666 5.897484 11.147115 3.408567 8.819689 26 27 28 29 30 26 C 0.000000 27 C 2.414148 0.000000 28 C 1.384433 2.788180 0.000000 29 C 2.789265 1.385299 2.426993 0.000000 30 C 2.411014 2.410228 1.402381 1.401246 0.000000 31 C 3.716357 3.716564 2.451561 2.451501 1.428336 32 H 6.804327 6.139436 8.072116 7.518065 8.388880 33 H 5.733964 4.980122 6.839374 6.218834 7.052810 34 H 7.078692 6.522862 8.301261 7.831342 8.638520 35 H 6.228067 4.675572 7.167508 5.862026 7.014910 36 H 7.684296 6.355557 8.742553 7.595289 8.708135 37 H 6.509979 5.536905 7.605428 6.787169 7.730598 38 H 6.942882 5.286502 7.800981 6.364431 7.553011 39 H 8.801348 7.020699 9.688510 8.096840 9.379325 40 H 11.148083 10.242527 12.385574 11.573766 12.585554 41 H 11.211951 9.487843 12.146308 10.567514 11.857438 42 H 9.189893 8.543265 10.311526 9.737831 10.565472 43 H 2.916872 4.319694 4.252014 5.319273 5.295114 44 H 9.632650 8.180981 10.350356 9.008642 10.067578 45 H 1.084891 3.403952 2.130241 3.874058 3.387701 46 H 3.392683 1.084143 3.872246 2.146986 3.396742 47 H 2.146363 3.872874 1.084704 3.409553 2.159068 48 H 3.874096 2.147999 3.409694 1.084840 2.157890 31 32 33 34 35 31 C 0.000000 32 H 9.788850 0.000000 33 H 8.371166 3.255161 0.000000 34 H 10.000959 2.599921 1.779347 0.000000 35 H 8.256094 3.058801 4.262289 4.741574 0.000000 36 H 9.986669 2.497093 4.715479 4.522101 1.776246 37 H 9.038566 2.474550 4.855711 4.870943 1.774233 38 H 8.721769 4.031671 2.595617 3.460895 3.485318 39 H 10.528315 4.316109 4.525171 4.583507 3.534668 40 H 13.943145 4.492717 6.144505 4.648353 6.435206 41 H 13.001915 5.802611 6.596531 6.118334 5.547583 42 H 11.840051 4.892729 3.583811 2.543430 6.828096 43 H 6.629003 5.144023 4.653725 5.379193 5.922704 44 H 11.050526 6.955204 4.764735 5.186579 7.110515 45 H 4.579810 6.835522 5.917975 7.084061 6.697704 46 H 4.595527 5.573119 4.510595 6.028053 3.810510 47 H 2.674517 8.949287 7.718367 9.133891 8.189476 48 H 2.674500 8.047998 6.721929 8.364584 6.074846 36 37 38 39 40 36 H 0.000000 37 H 1.772498 0.000000 38 H 3.984378 4.816840 0.000000 39 H 3.162353 4.702864 2.408044 0.000000 40 H 4.930217 6.133537 6.047739 4.950136 0.000000 41 H 4.513250 6.280808 4.762936 2.498970 4.299191 42 H 6.395091 7.166417 4.506960 5.346452 4.655355 43 H 6.815970 5.598385 6.649681 8.331568 9.351937 44 H 7.245781 8.326124 3.662484 4.642748 7.108565 45 H 7.998384 6.729868 7.457486 9.303275 11.183424 46 H 5.520364 4.917163 4.392162 6.007336 9.488713 47 H 9.730209 8.522880 8.825373 10.744090 13.286818 48 H 7.838273 7.194767 6.463542 8.075550 11.917709 41 42 43 44 45 41 H 0.000000 42 H 6.221011 0.000000 43 H 10.473407 7.598518 0.000000 44 H 5.770826 4.166340 9.280917 0.000000 45 H 11.648835 9.216145 2.253373 10.090509 0.000000 46 H 8.471097 8.002790 4.791652 7.445391 4.296598 47 H 13.196270 11.116481 4.700333 11.270226 2.452758 48 H 10.513087 10.156026 6.341395 8.994889 4.958865 46 47 48 46 H 0.000000 47 H 4.956948 0.000000 48 H 2.480042 4.305247 0.000000 Symmetry turned off 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 0.0624455 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6890921479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= 0.000026 -0.000177 0.000025 Rot= 1.000000 -0.000069 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3421 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3062 1958. Error on total polarization charges = 0.01046 SCF Done: E(RPBE1PBE) = -1793.75085410 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 -0.000030523 0.000006844 -0.000059034 2 9 -0.000001547 0.000001761 -0.000015027 3 9 -0.000019168 -0.000001594 0.000000395 4 8 0.000031582 -0.000005479 -0.000019742 5 7 -0.000006352 0.000010819 0.000057104 6 7 0.000032394 0.000010118 0.000006893 7 7 0.000004556 0.000006102 -0.000012943 8 7 0.000009509 -0.000029624 -0.000035242 9 7 -0.000022873 -0.000003833 0.000013858 10 6 -0.000001787 -0.000045708 0.000044814 11 6 -0.000004870 0.000018866 -0.000015111 12 6 -0.000010119 -0.000003198 -0.000025194 13 6 -0.000012262 0.000016767 -0.000073357 14 6 -0.000001664 -0.000009920 -0.000014026 15 6 0.000002289 -0.000015761 0.000064228 16 6 -0.000010603 -0.000015718 0.000057683 17 6 0.000021202 0.000005309 0.000026802 18 6 -0.000042928 0.000001993 -0.000024795 19 6 0.000001750 0.000002748 0.000000081 20 6 -0.000039675 -0.000009962 0.000009342 21 6 0.000019378 -0.000024584 -0.000005109 22 6 0.000028442 -0.000010414 0.000021310 23 6 0.000042524 0.000016322 -0.000018302 24 6 0.000014601 -0.000000063 -0.000002668 25 6 -0.000019113 0.000034951 0.000031940 26 6 0.000014908 0.000009884 -0.000014089 27 6 -0.000008012 -0.000001739 -0.000010349 28 6 -0.000032425 -0.000010151 0.000005648 29 6 0.000008193 -0.000003114 0.000021275 30 6 0.000004660 0.000005466 -0.000006819 31 6 0.000024971 0.000009432 -0.000025883 32 1 0.000010797 -0.000008646 0.000003862 33 1 -0.000000045 -0.000001327 -0.000001661 34 1 -0.000002041 -0.000003114 0.000008887 35 1 -0.000002994 0.000004821 0.000002064 36 1 -0.000003280 0.000005600 -0.000002386 37 1 -0.000003001 0.000000483 -0.000005131 38 1 -0.000009678 0.000020391 -0.000002233 39 1 0.000004858 0.000001509 0.000003578 40 1 0.000001382 -0.000002901 0.000001300 41 1 0.000000767 0.000004532 0.000001607 42 1 -0.000002564 0.000013704 0.000013065 43 1 0.000004467 -0.000006169 -0.000007254 44 1 -0.000000454 0.000002223 0.000004483 45 1 0.000000422 -0.000003803 0.000004632 46 1 0.000001443 0.000002510 -0.000001348 47 1 0.000005495 -0.000000882 -0.000000258 48 1 -0.000002615 0.000004547 -0.000006889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073357 RMS 0.000019093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050653 RMS 0.000008976 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= -9.15D-08 DEPred=-9.51D-08 R= 9.62D-01 Trust test= 9.62D-01 RLast= 8.05D-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 0.00290 0.00368 0.00462 0.00737 Eigenvalues --- 0.00811 0.01008 0.01294 0.01510 0.01703 Eigenvalues --- 0.01722 0.01799 0.01992 0.02013 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 0.02586 0.02750 0.02895 Eigenvalues --- 0.03883 0.04416 0.04889 0.04930 0.05451 Eigenvalues --- 0.05623 0.05701 0.05814 0.05925 0.06250 Eigenvalues --- 0.06792 0.08067 0.08596 0.09375 0.12770 Eigenvalues --- 0.14642 0.15938 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16009 Eigenvalues --- 0.16043 0.16082 0.16201 0.16533 0.17197 Eigenvalues --- 0.17798 0.18887 0.20468 0.21997 0.22355 Eigenvalues --- 0.22680 0.23377 0.23617 0.23902 0.24174 Eigenvalues --- 0.24360 0.24726 0.24828 0.24993 0.25007 Eigenvalues --- 0.25119 0.25199 0.25581 0.25886 0.26281 Eigenvalues --- 0.27137 0.27873 0.29166 0.29815 0.31184 Eigenvalues --- 0.31839 0.33483 0.33794 0.34423 0.34461 Eigenvalues --- 0.34502 0.34561 0.34752 0.34802 0.35120 Eigenvalues --- 0.35387 0.35405 0.35450 0.35486 0.35517 Eigenvalues --- 0.35551 0.35623 0.35852 0.35957 0.36240 Eigenvalues --- 0.36291 0.41187 0.41685 0.42386 0.42871 Eigenvalues --- 0.43047 0.43529 0.45352 0.45993 0.46441 Eigenvalues --- 0.46752 0.47129 0.47614 0.47680 0.47712 Eigenvalues --- 0.48291 0.48700 0.49701 0.51006 0.52643 Eigenvalues --- 0.53358 0.55377 0.56900 0.59422 0.61643 Eigenvalues --- 0.63592 0.65525 1.27111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.20616321D-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: 1.13764 0.60740 -0.74504 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00100465 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30173 -0.00005 0.00008 -0.00014 -0.00006 3.30167 R2 3.23255 0.00002 -0.00004 0.00003 -0.00001 3.23255 R3 2.55187 -0.00002 0.00003 -0.00004 -0.00001 2.55186 R4 2.53080 0.00002 -0.00000 0.00004 0.00004 2.53084 R5 2.65387 0.00003 -0.00006 0.00008 0.00003 2.65389 R6 1.84541 0.00002 -0.00002 0.00002 0.00001 1.84542 R7 2.55020 0.00003 -0.00001 0.00004 0.00002 2.55022 R8 2.73657 0.00001 0.00000 0.00001 0.00001 2.73658 R9 2.53386 -0.00002 -0.00000 -0.00003 -0.00003 2.53384 R10 2.45357 0.00001 -0.00003 0.00003 -0.00000 2.45357 R11 2.60116 -0.00003 0.00004 -0.00005 -0.00001 2.60115 R12 2.49963 0.00001 -0.00002 0.00002 0.00000 2.49963 R13 2.50118 0.00000 -0.00000 0.00001 0.00001 2.50120 R14 2.55606 -0.00003 0.00003 -0.00004 -0.00002 2.55605 R15 2.19712 -0.00003 0.00000 -0.00001 -0.00001 2.19711 R16 2.94793 -0.00001 -0.00001 -0.00004 -0.00005 2.94788 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 2.84337 0.00001 -0.00002 0.00001 -0.00000 2.84337 R21 2.06800 0.00000 0.00000 0.00000 0.00001 2.06801 R22 2.06560 -0.00000 0.00000 -0.00001 -0.00000 2.06560 R23 2.05969 0.00001 0.00000 0.00002 0.00002 2.05970 R24 2.63638 0.00003 -0.00005 0.00005 0.00000 2.63639 R25 2.63865 -0.00003 0.00003 -0.00005 -0.00002 2.63863 R26 2.06171 -0.00000 0.00000 -0.00001 -0.00000 2.06171 R27 2.06545 0.00000 0.00001 0.00000 0.00001 2.06547 R28 2.06553 -0.00000 0.00001 -0.00000 0.00000 2.06553 R29 2.61659 -0.00001 0.00003 -0.00001 0.00002 2.61660 R30 2.62885 0.00002 -0.00002 0.00003 0.00001 2.62886 R31 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R32 2.59440 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 2.04319 R39 2.04223 -0.00000 -0.00000 -0.00001 -0.00001 2.04223 R40 2.65096 -0.00000 -0.00000 0.00001 0.00000 2.65096 R41 2.65004 0.00000 -0.00001 -0.00000 -0.00002 2.65002 R42 2.04367 0.00000 -0.00000 0.00000 0.00000 2.04367 R43 2.61620 -0.00002 0.00001 -0.00002 -0.00001 2.61619 R44 2.05015 0.00001 0.00000 0.00001 0.00001 2.05016 R45 2.61784 -0.00000 0.00001 0.00001 0.00001 2.61785 R46 2.04873 -0.00000 0.00001 -0.00000 0.00000 2.04874 R47 2.65012 0.00001 -0.00002 0.00001 -0.00001 2.65010 R48 2.04979 0.00001 -0.00001 0.00001 0.00000 2.04980 R49 2.64797 -0.00001 -0.00000 -0.00001 -0.00001 2.64796 R50 2.05005 0.00001 -0.00001 0.00001 0.00000 2.05005 R51 2.69916 0.00001 0.00001 0.00001 0.00002 2.69918 A1 1.56371 0.00001 -0.00001 0.00002 0.00001 1.56371 A2 1.86931 -0.00000 0.00008 -0.00000 0.00007 1.86938 A3 2.09773 0.00000 -0.00004 -0.00002 -0.00005 2.09768 A4 1.91097 -0.00001 0.00001 -0.00002 -0.00001 1.91096 A5 2.27381 0.00001 0.00003 0.00002 0.00005 2.27387 A6 1.95560 0.00000 0.00003 -0.00002 0.00000 1.95560 A7 1.79353 0.00000 0.00001 0.00001 0.00002 1.79355 A8 1.79141 0.00002 -0.00000 0.00003 0.00003 1.79144 A9 1.87377 -0.00001 0.00003 -0.00000 0.00002 1.87380 A10 1.90497 -0.00000 0.00007 -0.00005 0.00002 1.90499 A11 1.93166 0.00001 -0.00002 -0.00000 -0.00002 1.93163 A12 1.91943 0.00001 -0.00005 0.00009 0.00003 1.91947 A13 1.90848 0.00000 -0.00003 0.00005 0.00002 1.90851 A14 1.92488 -0.00001 -0.00000 -0.00007 -0.00007 1.92481 A15 1.94175 -0.00002 0.00002 -0.00005 -0.00003 1.94172 A16 1.96946 0.00000 0.00002 0.00002 0.00004 1.96950 A17 1.85529 0.00001 -0.00002 0.00007 0.00005 1.85534 A18 1.92014 0.00002 -0.00002 0.00006 0.00004 1.92019 A19 1.90055 -0.00000 -0.00001 -0.00004 -0.00005 1.90050 A20 1.87314 -0.00001 0.00001 -0.00007 -0.00006 1.87308 A21 1.94426 0.00001 0.00003 -0.00003 -0.00000 1.94426 A22 1.89327 -0.00000 -0.00004 0.00001 -0.00003 1.89324 A23 1.87761 -0.00001 0.00003 -0.00000 0.00002 1.87763 A24 1.89620 -0.00000 0.00003 0.00000 0.00004 1.89624 A25 1.94580 -0.00000 -0.00004 0.00002 -0.00002 1.94578 A26 1.90576 0.00000 -0.00001 0.00001 -0.00001 1.90576 A27 2.14704 -0.00003 0.00006 -0.00009 -0.00003 2.14700 A28 2.10634 0.00002 -0.00003 0.00005 0.00002 2.10635 A29 2.02980 0.00001 -0.00002 0.00004 0.00002 2.02982 A30 1.92519 -0.00001 0.00000 -0.00001 -0.00000 1.92518 A31 1.93078 -0.00001 0.00003 -0.00004 -0.00001 1.93077 A32 1.92000 0.00000 0.00001 0.00002 0.00003 1.92003 A33 1.89959 0.00000 -0.00001 -0.00000 -0.00001 1.89958 A34 1.89638 0.00000 -0.00003 0.00002 -0.00000 1.89638 A35 1.89115 0.00000 -0.00001 0.00001 -0.00000 1.89115 A36 1.98254 0.00001 -0.00002 0.00003 0.00001 1.98255 A37 2.10936 -0.00001 -0.00004 -0.00003 -0.00007 2.10929 A38 2.19098 0.00000 0.00006 -0.00000 0.00006 2.19104 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 2.05652 -0.00000 -0.00000 0.00000 -0.00000 2.05652 A44 2.09264 0.00001 0.00000 0.00001 0.00001 2.09265 A45 2.00072 0.00000 -0.00004 0.00002 -0.00001 2.00071 A46 2.07721 -0.00000 -0.00001 -0.00001 -0.00002 2.07719 A47 2.20525 -0.00000 0.00005 -0.00002 0.00003 2.20529 A48 2.04863 -0.00000 -0.00001 -0.00000 -0.00001 2.04862 A49 2.11053 -0.00000 -0.00002 -0.00001 -0.00003 2.11050 A50 2.12403 0.00000 0.00003 0.00001 0.00004 2.12407 A51 2.06657 -0.00000 0.00001 -0.00002 -0.00001 2.06657 A52 2.12155 0.00000 -0.00000 -0.00001 -0.00001 2.12154 A53 2.09507 0.00000 -0.00001 0.00003 0.00001 2.09508 A54 1.92685 -0.00000 -0.00001 -0.00000 -0.00001 1.92684 A55 2.14377 0.00002 -0.00003 0.00007 0.00004 2.14381 A56 2.21254 -0.00001 0.00004 -0.00007 -0.00003 2.21251 A57 1.92219 -0.00002 0.00005 -0.00005 -0.00000 1.92218 A58 2.10690 0.00001 -0.00005 0.00004 -0.00002 2.10689 A59 2.25409 0.00000 0.00001 0.00001 0.00002 2.25411 A60 2.06904 -0.00001 0.00003 -0.00003 -0.00001 2.06903 A61 2.08480 -0.00000 -0.00001 -0.00000 -0.00001 2.08479 A62 2.12935 0.00001 -0.00002 0.00004 0.00002 2.12937 A63 2.12493 0.00000 0.00003 0.00000 0.00004 2.12496 A64 2.08534 0.00000 -0.00001 0.00000 -0.00001 2.08533 A65 2.07292 -0.00000 -0.00003 -0.00000 -0.00003 2.07289 A66 2.00198 -0.00001 -0.00001 -0.00002 -0.00003 2.00195 A67 2.12297 0.00001 0.00003 0.00001 0.00003 2.12300 A68 2.15823 0.00001 -0.00002 0.00002 -0.00000 2.15822 A69 2.10939 0.00000 0.00001 0.00001 0.00001 2.10940 A70 2.10141 -0.00000 0.00003 0.00000 0.00003 2.10145 A71 2.07236 -0.00000 -0.00004 -0.00001 -0.00004 2.07232 A72 2.11014 -0.00001 0.00003 -0.00001 0.00001 2.11015 A73 2.07354 0.00000 -0.00001 0.00002 0.00001 2.07355 A74 2.09950 0.00000 -0.00001 -0.00001 -0.00002 2.09948 A75 2.09088 0.00001 0.00001 0.00001 0.00002 2.09090 A76 2.09899 -0.00000 -0.00002 -0.00000 -0.00002 2.09897 A77 2.09331 -0.00000 0.00000 -0.00001 -0.00001 2.09331 A78 2.09009 0.00001 -0.00000 0.00002 0.00002 2.09011 A79 2.10022 -0.00001 0.00001 -0.00003 -0.00002 2.10020 A80 2.09287 -0.00000 -0.00001 0.00001 -0.00000 2.09287 A81 2.09294 -0.00001 -0.00001 -0.00002 -0.00004 2.09291 A82 2.09447 0.00001 0.00001 0.00002 0.00003 2.09450 A83 2.09577 -0.00000 0.00001 -0.00000 0.00001 2.09578 A84 3.14159 -0.00001 -0.00006 -0.00007 -0.00013 3.14146 A85 3.14142 -0.00000 -0.00042 0.00038 -0.00005 3.14137 D1 0.00673 -0.00000 -0.00003 -0.00002 -0.00005 0.00668 D2 3.12316 -0.00000 0.00003 -0.00005 -0.00002 3.12314 D3 -0.00444 0.00000 0.00003 0.00007 0.00010 -0.00434 D4 3.13378 0.00000 0.00017 0.00004 0.00021 3.13399 D5 -2.81018 -0.00001 0.00074 -0.00024 0.00049 -2.80969 D6 -0.73027 0.00000 0.00073 -0.00017 0.00056 -0.72971 D7 1.39128 -0.00001 0.00076 -0.00030 0.00047 1.39174 D8 3.10616 -0.00001 0.00013 -0.00027 -0.00014 3.10602 D9 -0.00000 -0.00000 -0.00001 0.00004 0.00003 0.00003 D10 -0.98452 -0.00000 -0.00041 0.00013 -0.00028 -0.98481 D11 1.10176 0.00000 -0.00038 0.00011 -0.00026 1.10150 D12 -3.12197 -0.00000 -0.00040 0.00012 -0.00028 -3.12225 D13 2.11328 -0.00001 -0.00024 -0.00026 -0.00050 2.11278 D14 -2.08362 -0.00000 -0.00020 -0.00027 -0.00048 -2.08410 D15 -0.02416 -0.00001 -0.00023 -0.00026 -0.00049 -0.02465 D16 -0.00525 0.00001 0.00004 0.00001 0.00006 -0.00519 D17 -3.13971 0.00000 -0.00005 0.00006 0.00001 -3.13970 D18 -3.10669 0.00001 -0.00011 0.00037 0.00025 -3.10644 D19 0.04203 0.00001 -0.00021 0.00042 0.00021 0.04224 D20 -0.00698 0.00000 0.00002 -0.00003 -0.00002 -0.00700 D21 -3.12203 -0.00000 -0.00004 -0.00000 -0.00004 -3.12208 D22 0.00350 0.00000 0.00001 0.00009 0.00010 0.00360 D23 -3.13500 0.00000 -0.00009 0.00003 -0.00006 -3.13506 D24 0.00530 -0.00001 -0.00003 -0.00008 -0.00011 0.00519 D25 -3.14123 0.00000 0.00002 -0.00001 0.00001 -3.14122 D26 0.00786 -0.00001 -0.00006 -0.00006 -0.00011 0.00775 D27 -3.14121 -0.00001 0.00004 -0.00011 -0.00006 -3.14127 D28 -0.00833 0.00001 0.00006 0.00009 0.00014 -0.00819 D29 3.13830 0.00000 0.00001 0.00001 0.00002 3.13832 D30 -0.92430 -0.00001 0.00027 -0.00006 0.00020 -0.92410 D31 1.24373 0.00000 0.00027 -0.00000 0.00027 1.24399 D32 -2.99090 -0.00000 0.00028 -0.00003 0.00024 -2.99065 D33 -2.99492 -0.00001 0.00019 -0.00004 0.00015 -2.99477 D34 -0.82689 0.00000 0.00019 0.00002 0.00021 -0.82668 D35 1.22168 -0.00000 0.00020 -0.00001 0.00019 1.22187 D36 1.17222 -0.00000 0.00024 -0.00004 0.00020 1.17242 D37 -2.94294 0.00001 0.00025 0.00002 0.00026 -2.94268 D38 -0.89438 0.00000 0.00025 -0.00001 0.00024 -0.89413 D39 1.16655 0.00000 -0.00032 0.00021 -0.00011 1.16644 D40 -0.91800 0.00000 -0.00031 0.00022 -0.00009 -0.91809 D41 -3.01895 0.00000 -0.00029 0.00020 -0.00009 -3.01904 D42 -3.06531 0.00000 -0.00028 0.00023 -0.00005 -3.06536 D43 1.13333 -0.00000 -0.00026 0.00023 -0.00003 1.13330 D44 -0.96762 -0.00000 -0.00024 0.00021 -0.00003 -0.96765 D45 -0.95910 0.00000 -0.00034 0.00030 -0.00005 -0.95915 D46 -3.04365 0.00000 -0.00033 0.00030 -0.00003 -3.04367 D47 1.13859 0.00000 -0.00031 0.00028 -0.00003 1.13856 D48 -3.09535 0.00000 -0.00032 0.00030 -0.00002 -3.09537 D49 0.05072 0.00000 -0.00033 0.00022 -0.00011 0.05061 D50 1.12717 0.00001 -0.00033 0.00028 -0.00005 1.12713 D51 -2.00994 0.00001 -0.00034 0.00020 -0.00014 -2.01008 D52 -0.98558 -0.00000 -0.00024 0.00019 -0.00006 -0.98564 D53 2.16049 -0.00001 -0.00026 0.00011 -0.00015 2.16034 D54 1.12596 -0.00000 -0.00022 0.00015 -0.00006 1.12590 D55 -0.97671 0.00000 -0.00023 0.00019 -0.00004 -0.97675 D56 -3.06549 0.00000 -0.00024 0.00019 -0.00005 -3.06554 D57 -1.06970 -0.00000 -0.00024 0.00011 -0.00013 -1.06983 D58 3.11081 0.00000 -0.00025 0.00014 -0.00011 3.11071 D59 1.02203 -0.00000 -0.00026 0.00015 -0.00012 1.02192 D60 -3.11807 0.00000 -0.00023 0.00018 -0.00005 -3.11812 D61 1.06245 0.00000 -0.00024 0.00021 -0.00003 1.06242 D62 -1.02633 0.00000 -0.00026 0.00022 -0.00004 -1.02637 D63 1.92168 0.00001 0.00026 0.00012 0.00037 1.92205 D64 -1.24825 0.00001 0.00032 0.00008 0.00041 -1.24784 D65 -2.18166 -0.00000 0.00028 0.00012 0.00040 -2.18127 D66 0.93159 -0.00000 0.00034 0.00009 0.00043 0.93202 D67 -0.11633 -0.00000 0.00026 0.00007 0.00033 -0.11600 D68 2.99692 -0.00000 0.00033 0.00003 0.00036 2.99728 D69 -0.00126 -0.00000 0.00004 -0.00010 -0.00006 -0.00132 D70 3.14124 -0.00000 0.00002 -0.00009 -0.00007 3.14117 D71 3.13604 0.00000 0.00005 -0.00003 0.00003 3.13606 D72 -0.00465 -0.00000 0.00003 -0.00001 0.00002 -0.00463 D73 3.14122 0.00000 -0.00002 0.00008 0.00006 3.14129 D74 0.00796 0.00000 -0.00004 0.00012 0.00007 0.00803 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 -3.13862 D78 0.00303 -0.00000 -0.00001 -0.00000 -0.00002 0.00301 D79 0.00210 0.00000 -0.00000 -0.00001 -0.00001 0.00209 D80 -3.13945 -0.00000 0.00001 -0.00002 -0.00001 -3.13946 D81 -0.00057 0.00000 0.00001 0.00000 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 0.00000 3.13253 D84 -0.00772 -0.00000 0.00002 -0.00003 -0.00001 -0.00773 D85 0.00161 -0.00000 -0.00003 -0.00011 -0.00013 0.00148 D86 -3.13624 -0.00000 -0.00018 -0.00007 -0.00025 -3.13649 D87 3.13985 -0.00000 0.00008 -0.00004 0.00003 3.13989 D88 0.00200 -0.00000 -0.00007 -0.00001 -0.00008 0.00191 D89 -3.05590 -0.00001 -0.00160 -0.00018 -0.00178 -3.05768 D90 0.08603 -0.00001 -0.00158 -0.00019 -0.00177 0.08426 D91 0.08918 -0.00001 -0.00171 -0.00025 -0.00196 0.08722 D92 -3.05208 -0.00001 -0.00169 -0.00026 -0.00195 -3.05402 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00148 0.00000 -0.00002 0.00002 0.00000 0.00149 D95 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00003 D96 -3.14015 0.00000 -0.00004 0.00004 0.00000 -3.14014 D97 3.14081 -0.00000 -0.00001 0.00000 -0.00001 3.14081 D98 -0.00221 -0.00000 0.00002 -0.00002 -0.00000 -0.00222 D99 -0.00210 -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 0.01070 -0.00000 -0.00021 -0.00001 -0.00021 0.01048 D103 0.00395 -0.00000 -0.00010 0.00000 -0.00010 0.00385 D104 -3.13123 -0.00000 -0.00022 -0.00000 -0.00023 -3.13146 D105 3.13815 0.00000 0.00007 0.00000 0.00007 3.13822 D106 -0.00160 -0.00000 0.00005 0.00000 0.00006 -0.00154 D107 -0.00311 0.00000 0.00008 -0.00000 0.00008 -0.00303 D108 3.14032 0.00000 0.00007 -0.00000 0.00007 3.14039 D109 -0.00209 0.00000 0.00004 0.00001 0.00005 -0.00204 D110 -3.14058 -0.00000 -0.00001 -0.00001 -0.00002 -3.14059 D111 3.13319 0.00000 0.00016 0.00001 0.00017 3.13337 D112 -0.00529 0.00000 0.00011 -0.00001 0.00011 -0.00518 D113 0.00043 -0.00000 -0.00001 -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 0.00001 -0.00003 -0.00001 -3.14104 D119 3.13784 0.00000 0.00009 0.00000 0.00009 3.13792 D120 -0.00254 0.00000 0.00006 -0.00001 0.00006 -0.00248 D121 0.00148 -0.00000 -0.00005 0.00002 -0.00004 0.00144 D122 -3.14133 0.00000 -0.00003 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 0.006201 0.000006 NO RMS Displacement 0.001005 0.000004 NO Predicted change in Energy=-5.323182D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751206 -1.694240 2.571496 2 9 0 -3.566074 -1.123528 1.733956 3 9 0 -6.997466 -1.100356 -1.441693 4 8 0 -0.862612 0.284808 -1.252179 5 7 0 -2.132244 2.035138 0.727692 6 7 0 1.549704 -1.021722 0.233924 7 7 0 -1.828345 2.735329 -0.385221 8 7 0 -3.508623 3.735876 0.732902 9 7 0 8.649847 0.931817 -1.677397 10 6 0 -1.553925 -0.210318 -0.134494 11 6 0 -0.885081 -1.561676 0.265425 12 6 0 -1.432574 0.802960 1.026520 13 6 0 -3.028975 -0.454624 -0.474828 14 6 0 -0.803283 -2.514488 -0.928331 15 6 0 0.478865 -1.380689 0.874404 16 6 0 -3.962669 -0.895288 0.463457 17 6 0 -3.505474 -0.245142 -1.770488 18 6 0 2.650608 -0.966110 1.058294 19 6 0 -5.297294 -1.119585 0.170684 20 6 0 -4.836405 -0.456704 -2.115616 21 6 0 -3.135512 2.642065 1.378052 22 6 0 2.402924 -1.299133 2.366964 23 6 0 -5.711291 -0.890900 -1.132651 24 6 0 3.946229 -0.566969 0.491235 25 6 0 -2.683638 3.743293 -0.338955 26 6 0 5.123352 -0.586259 1.254080 27 6 0 4.016045 -0.154179 -0.847145 28 6 0 6.333454 -0.201599 0.702418 29 6 0 5.221187 0.232100 -1.410608 30 6 0 6.389107 0.211233 -0.636659 31 6 0 7.635367 0.608378 -1.210494 32 1 0 -1.527238 -2.007494 1.031238 33 1 0 -0.375191 1.033532 1.180073 34 1 0 -1.849975 0.403140 1.950591 35 1 0 -0.148194 -2.102504 -1.697377 36 1 0 -1.794379 -2.677677 -1.359309 37 1 0 -0.403434 -3.480403 -0.609193 38 1 0 -1.062516 1.238666 -1.314230 39 1 0 -2.798314 0.086450 -2.522401 40 1 0 -5.985335 -1.460339 0.935092 41 1 0 -5.193832 -0.291044 -3.125627 42 1 0 -3.549417 2.262761 2.302076 43 1 0 3.085669 -1.330092 3.204111 44 1 0 -2.703241 4.506293 -1.105122 45 1 0 5.101473 -0.909897 2.289348 46 1 0 3.106892 -0.140115 -1.437580 47 1 0 7.237901 -0.221152 1.300899 48 1 0 5.264320 0.551203 -2.446558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434647 0.000000 3 F 8.746445 4.675440 0.000000 4 O 4.597992 4.267215 6.292140 0.000000 5 N 5.061834 3.611870 6.181257 2.931810 0.000000 6 N 2.560102 5.332133 8.710224 3.120063 4.810919 7 N 5.917545 4.733011 6.522916 2.772960 1.349517 8 N 7.142320 4.961776 6.347443 4.780355 2.187911 9 N 9.345469 12.848755 15.780484 9.543914 11.102038 10 C 3.852017 2.893752 5.668605 1.404381 2.473841 11 C 2.830720 3.088087 6.363043 2.390216 3.834863 12 C 3.659488 2.960346 6.378301 2.405371 1.448137 13 C 5.010640 2.369522 4.135301 2.417471 2.906733 14 C 3.916380 4.081122 6.374262 2.818591 5.020722 15 C 1.747171 4.143246 7.831884 3.015924 4.302010 16 C 5.225205 1.350389 3.589101 3.734486 3.465208 17 C 6.250762 3.613359 3.610195 2.744851 3.650525 18 C 2.535287 6.255272 9.967612 4.387003 5.656188 19 C 6.532876 2.332586 2.343228 4.864490 4.503340 20 C 7.397425 4.108235 2.353433 4.133569 4.648242 21 C 5.944277 3.806802 6.072180 4.200102 1.340849 22 C 1.710590 6.005038 10.144591 5.125504 5.862792 23 C 7.491991 3.587967 1.339263 4.990618 4.983186 24 C 3.975726 7.634711 11.125879 5.185554 6.616246 25 C 7.059436 5.362984 6.579216 4.013880 2.087957 26 C 4.698816 8.719235 12.427619 6.547660 7.732560 27 C 4.971727 8.067853 11.070058 4.915085 6.713768 28 C 6.073132 9.995734 13.532126 7.472644 8.756237 29 C 6.288774 9.430906 12.291131 6.086090 7.867416 30 C 6.760844 10.320224 13.474742 7.278166 8.820516 31 C 8.185179 11.710745 14.734077 8.504239 10.059743 32 H 2.768001 2.330678 6.071382 3.303086 4.098908 33 H 3.262755 3.891199 7.435164 2.591143 2.072462 34 H 3.398627 2.307085 6.345451 3.353600 2.058781 35 H 4.381653 4.941088 6.926919 2.531373 5.190134 36 H 4.785225 3.888775 5.437540 3.107408 5.165302 37 H 3.826272 4.587755 7.059670 3.847219 5.932726 38 H 5.195228 4.597739 6.380510 0.976554 2.438879 39 H 6.458927 4.491112 4.495477 2.323737 3.847615 40 H 6.936390 2.569912 2.608276 5.837121 5.206504 41 H 8.352822 5.192126 2.596867 4.754038 5.443574 42 H 5.850282 3.433655 6.100443 4.874828 2.130464 43 H 2.445919 6.815402 11.104318 6.168901 6.684612 44 H 7.993580 6.363940 7.070231 4.607654 3.129193 45 H 4.429404 8.687949 12.662593 7.038469 7.964839 46 H 4.902780 7.453470 10.149884 3.996485 6.071958 47 H 6.772121 10.850240 14.523791 8.508379 9.655001 48 H 7.112741 9.912482 12.413251 6.247944 8.184564 6 7 8 9 10 6 N 0.000000 7 N 5.090185 0.000000 8 N 6.962068 2.252693 0.000000 9 N 7.607989 10.710503 12.708291 0.000000 10 C 3.229028 2.969008 4.488393 10.382773 0.000000 11 C 2.494138 4.447172 5.930056 10.045244 1.559953 12 C 3.584920 2.425633 3.605300 10.439491 1.545773 13 C 4.667787 3.409596 4.387364 11.822152 1.533390 14 C 3.019228 5.376458 7.010393 10.089588 2.550066 15 C 1.298371 4.883797 6.488399 8.867036 2.553405 16 C 5.518598 4.296157 4.661162 12.922736 2.574641 17 C 5.493229 3.689842 4.702709 12.212523 2.546808 18 C 1.376469 5.987103 7.755687 6.861268 4.435319 19 C 6.847989 5.215649 5.204895 14.217819 3.864286 20 C 6.828028 4.715057 5.239731 13.564623 3.841903 21 C 6.056700 2.196933 1.323576 12.294527 3.595178 22 C 2.314044 6.461814 7.935229 7.769043 4.806190 23 C 7.389634 5.365208 5.453355 14.486591 4.329342 24 C 2.452823 6.709623 8.610905 5.391970 5.547110 25 C 6.399589 1.322746 1.352602 11.753454 4.116928 26 C 3.741832 7.876950 9.667650 4.830557 6.830483 27 C 2.829166 6.536018 8.616827 4.831234 5.615656 28 C 4.876101 8.742052 10.600525 3.509106 7.931661 29 C 4.213828 7.550727 9.647832 3.509485 6.908426 30 C 5.069311 8.600046 10.595464 2.591008 7.970046 31 C 6.463657 9.734825 11.736547 1.162662 9.288225 32 H 3.327917 4.958971 6.082861 10.933861 2.142308 33 H 2.970605 2.730918 4.161853 9.467143 2.159784 34 H 4.066325 3.300847 3.916760 11.121514 2.193526 35 H 2.789422 5.286708 7.161383 9.306612 2.828259 36 H 4.057520 5.500057 6.960577 11.054930 2.765112 37 H 3.251263 6.380898 7.969824 10.127717 3.498917 38 H 3.785476 1.920820 4.050956 9.723992 1.932050 39 H 5.265989 3.539059 4.941644 11.510389 2.708999 40 H 7.580292 6.052059 5.759829 15.057757 4.726940 41 H 7.569395 5.291054 5.826170 13.972837 4.711933 42 H 6.408285 3.225984 2.152682 12.900761 4.004370 43 H 3.358018 7.318365 8.674998 7.739860 5.824603 44 H 7.102080 2.102383 2.149538 11.916248 4.950704 45 H 4.105159 8.274259 9.906537 5.631868 7.117495 46 H 2.448671 5.807943 7.968647 5.650743 4.840060 47 H 5.842511 9.684038 11.465970 3.491873 8.908237 48 H 4.843290 7.702299 9.859799 3.492601 7.239753 11 12 13 14 15 11 C 0.000000 12 C 2.543721 0.000000 13 C 2.523850 2.526671 0.000000 14 C 1.529573 3.901655 3.066335 0.000000 15 C 1.504646 2.906038 3.870783 2.485811 0.000000 16 C 3.155128 3.098785 1.395115 3.813214 4.486837 17 C 3.569966 3.635751 1.396305 3.627808 4.915269 18 C 3.672116 4.450055 5.905061 4.274753 2.218594 19 C 4.435317 4.400533 2.450332 4.832154 5.824723 20 C 4.743762 4.800608 2.441104 4.680832 6.168148 21 C 4.896307 2.530984 3.610263 6.111361 5.431384 22 C 3.911058 4.574563 6.188256 4.755610 2.436472 23 C 5.069207 5.083169 2.796048 5.173618 6.525809 24 C 4.937813 5.576267 7.042683 5.325962 3.582119 25 C 5.634073 3.474945 4.214289 6.560710 6.142382 26 C 6.166859 6.705361 8.334680 6.603483 4.727212 27 C 5.219186 5.840735 7.061246 5.366897 4.120644 28 C 7.358535 7.837434 9.439546 7.677358 5.974618 29 C 6.581279 7.109009 8.331414 6.638568 5.505633 30 C 7.541271 8.018415 9.442977 7.697084 6.304640 31 C 8.915464 9.341822 10.742410 9.002373 7.714837 32 H 1.094345 2.812052 2.633412 2.149666 2.107589 33 H 2.798513 1.093069 3.463507 4.149347 2.579014 34 H 2.762482 1.089949 2.829922 4.230403 3.124695 35 H 2.165200 4.184611 3.536811 1.091011 2.743770 36 H 2.170723 4.235318 2.692303 1.092997 3.440826 37 H 2.162974 4.699137 4.008348 1.093032 2.718145 38 H 3.220048 2.409542 2.727415 3.781837 3.745263 39 H 3.761483 3.869558 2.130381 3.645009 4.942740 40 H 5.145028 5.085127 3.426281 5.606891 6.464975 41 H 5.628416 5.708260 3.426382 5.389687 7.026169 42 H 5.086546 2.870381 3.919979 6.387400 5.616051 43 H 4.945337 5.450351 7.189569 5.796880 3.496502 44 H 6.481076 4.457933 5.011394 7.275470 6.978601 45 H 6.352945 6.871854 8.599542 6.913343 4.857182 46 H 4.566937 5.250517 6.218897 4.602875 3.713599 47 H 8.297714 8.735057 10.421923 8.653873 6.871026 48 H 7.045158 7.548115 8.583598 6.965579 6.136903 16 17 18 19 20 16 C 0.000000 17 C 2.371123 0.000000 18 C 6.640352 6.813159 0.000000 19 C 1.384647 2.782699 7.998784 0.000000 20 C 2.758149 1.391132 8.147917 2.424664 0.000000 21 C 3.746136 4.287906 6.826445 4.503448 4.970022 22 C 6.656366 7.289621 1.372905 8.009322 8.556348 23 C 2.367543 2.385261 8.644492 1.386496 1.385703 24 C 7.915758 7.794026 1.469525 9.265573 9.162013 25 C 4.878136 4.316516 7.251548 5.544232 5.042906 26 C 9.125588 9.149918 2.509399 10.490378 10.515150 27 C 8.119532 7.578528 2.480796 9.418400 8.947984 28 C 10.322231 10.145032 3.778159 11.679030 11.522680 29 C 9.440675 8.747107 3.760195 10.722219 10.105773 30 C 10.468710 9.969783 4.270290 11.789607 11.342203 31 C 11.814294 11.187511 5.698616 13.120488 12.549850 32 H 2.736915 3.856030 4.305765 3.967651 4.822678 33 H 4.135684 4.487704 3.628892 5.466431 5.743239 34 H 2.891532 4.124000 4.788140 4.167825 5.117825 35 H 4.547174 3.837507 4.088815 5.564980 4.986271 36 H 3.346770 3.002355 5.341551 4.127825 3.841698 37 H 4.527864 4.630137 4.292942 5.489219 5.573445 38 H 4.015572 2.894461 4.927189 5.069483 4.214112 39 H 3.351847 1.084160 6.604545 3.866798 2.148093 40 H 2.152417 3.866080 8.650950 1.083436 3.410885 41 H 3.842186 2.165424 8.916060 3.400418 1.084122 42 H 3.677576 4.783020 7.100205 4.363275 5.344887 43 H 7.574912 8.328680 2.219525 8.917401 9.582356 44 H 5.763997 4.864404 7.955580 6.325131 5.495709 45 H 9.246229 9.539586 2.743245 10.614473 10.879821 46 H 7.359546 6.621574 2.668304 8.612561 7.978466 47 H 11.252046 11.173813 4.653717 12.618069 12.550575 48 H 9.782528 8.831791 4.627928 11.008595 10.156281 21 22 23 24 25 21 C 0.000000 22 C 6.869153 0.000000 23 C 5.041836 8.846155 0.000000 24 C 7.825305 2.536969 9.798450 0.000000 25 C 2.089260 7.656446 5.592171 7.951271 0.000000 26 C 8.868273 3.024471 11.098593 1.402826 9.068178 27 C 7.994702 3.774066 9.759372 1.402330 7.767516 28 C 9.909805 4.407308 12.203217 2.424240 9.897201 29 C 9.133399 4.955536 10.993520 2.425085 8.715685 30 C 10.034259 5.214653 12.160605 2.800963 9.740573 31 C 11.262694 6.619309 13.430829 4.229309 10.819848 32 H 4.932061 4.210952 4.841022 5.685557 6.023806 33 H 3.200929 3.816800 6.125854 4.659482 3.870294 34 H 2.644465 4.599810 5.107904 6.055313 4.134446 35 H 6.394784 4.865438 5.721446 4.890010 6.515146 36 H 6.131186 5.779520 4.311165 6.390163 6.562069 37 H 6.992711 4.635850 5.928986 5.349637 7.579851 38 H 3.676306 5.656933 5.116555 5.622059 3.138845 39 H 4.675298 7.271769 3.372247 7.416052 4.260644 40 H 5.014721 8.511119 2.162156 9.981537 6.293027 41 H 5.755253 9.428441 2.144655 9.833541 5.508401 42 H 1.081207 6.936978 5.139710 8.214087 3.149062 43 H 7.603657 1.080700 9.817682 2.946628 8.460345 44 H 3.135021 8.475333 6.178900 8.514798 1.081464 45 H 9.016364 2.727580 11.341353 2.164578 9.442886 46 H 7.391611 4.038991 8.855338 2.146396 7.058192 47 H 10.761583 5.067104 13.192888 3.407382 10.809388 48 H 9.463431 5.897570 11.147648 3.408563 8.820514 26 27 28 29 30 26 C 0.000000 27 C 2.414118 0.000000 28 C 1.384429 2.788150 0.000000 29 C 2.789238 1.385305 2.426956 0.000000 30 C 2.411021 2.410239 1.402374 1.401238 0.000000 31 C 3.716382 3.716585 2.451585 2.451508 1.428347 32 H 6.804404 6.139307 8.072166 7.517955 8.388870 33 H 5.732641 4.980284 6.838101 6.218792 7.052121 34 H 7.077523 6.522893 8.300131 7.831236 8.637891 35 H 6.228908 4.675442 7.168279 5.861985 7.015327 36 H 7.684974 6.355421 8.743189 7.595236 8.708471 37 H 6.511008 5.536442 7.606350 6.786849 7.730947 38 H 6.942011 5.286773 7.800103 6.364541 7.552575 39 H 8.801542 7.021388 9.688737 8.097512 9.379781 40 H 11.147587 10.242560 12.385117 11.573798 12.585363 41 H 11.212192 9.488522 12.146615 10.568235 11.857981 42 H 9.188695 8.543735 10.310340 9.738126 10.564997 43 H 2.916858 4.319843 4.252067 5.319447 5.295271 44 H 9.630964 8.181403 10.348589 9.008807 10.066666 45 H 1.084897 3.403946 2.130214 3.874038 3.387691 46 H 3.392666 1.084145 3.872218 2.146978 3.396741 47 H 2.146349 3.872846 1.084706 3.409523 2.159060 48 H 3.874070 2.147994 3.409664 1.084840 2.157883 31 32 33 34 35 31 C 0.000000 32 H 9.788844 0.000000 33 H 8.370460 3.255335 0.000000 34 H 10.000315 2.600101 1.779349 0.000000 35 H 8.256498 3.058780 4.262156 4.741517 0.000000 36 H 9.987012 2.497043 4.715467 4.522163 1.776243 37 H 9.038917 2.474553 4.855707 4.871025 1.774232 38 H 8.721306 4.031718 2.595389 3.460817 3.485140 39 H 10.528780 4.316085 4.525131 4.583373 3.534872 40 H 13.942978 4.492577 6.144357 4.648117 6.435408 41 H 13.002501 5.802554 6.596427 6.118109 5.547949 42 H 11.839532 4.892782 3.584076 2.543587 6.827846 43 H 6.629189 5.143847 4.654138 5.379218 5.922759 44 H 11.049509 6.955317 4.764661 5.186647 7.110219 45 H 4.579811 6.835742 5.916186 7.082475 6.698902 46 H 4.595529 5.572910 4.511592 6.028712 3.809731 47 H 2.674545 8.949380 7.716736 9.132433 8.190455 48 H 2.674506 8.047812 6.722290 8.364810 6.074434 36 37 38 39 40 36 H 0.000000 37 H 1.772504 0.000000 38 H 3.984395 4.816750 0.000000 39 H 3.162446 4.703005 2.408377 0.000000 40 H 4.930547 6.133766 6.047994 4.950143 0.000000 41 H 4.513554 6.281111 4.763291 2.498977 4.299205 42 H 6.394828 7.166354 4.506785 5.345658 4.654440 43 H 6.815838 5.598122 6.649914 8.331914 9.351391 44 H 7.245692 8.326006 3.662388 4.642492 7.108819 45 H 7.999407 6.731497 7.456330 9.303347 11.182768 46 H 5.519765 4.915907 4.393201 6.008297 9.489002 47 H 9.731049 8.524153 8.824222 10.744202 13.286210 48 H 7.837921 7.193970 6.464025 8.076374 11.917911 41 42 43 44 45 41 H 0.000000 42 H 6.219805 0.000000 43 H 10.473553 7.599119 0.000000 44 H 5.770609 4.166347 9.281398 0.000000 45 H 11.648958 9.214326 2.253180 10.088166 0.000000 46 H 8.471971 8.004079 4.791845 7.446965 4.296616 47 H 13.196477 11.114783 4.700319 11.267829 2.452698 48 H 10.513965 10.156816 6.341597 8.995789 4.958845 46 47 48 46 H 0.000000 47 H 4.956921 0.000000 48 H 2.480011 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): 0.2757557 0.0624488 0.0596371 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7086798983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= 0.000014 -0.000062 0.000047 Rot= 1.000000 -0.000041 -0.000004 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 5.33D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3529 229. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3377 2497. Error on total polarization charges = 0.01046 SCF Done: E(RPBE1PBE) = -1793.75085417 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 -0.000024946 0.000000839 -0.000048306 2 9 -0.000003305 0.000000327 -0.000011915 3 9 -0.000006212 0.000000326 0.000003882 4 8 0.000037915 -0.000008564 -0.000012855 5 7 0.000006949 0.000008726 0.000041218 6 7 0.000027871 0.000011271 0.000001100 7 7 0.000016357 0.000005868 -0.000010860 8 7 0.000015497 -0.000015274 -0.000013914 9 7 -0.000013502 -0.000001049 0.000003467 10 6 -0.000006273 -0.000027972 0.000032664 11 6 -0.000004794 0.000006429 -0.000013336 12 6 -0.000007073 0.000004448 -0.000010321 13 6 -0.000010914 0.000014119 -0.000064291 14 6 0.000000492 -0.000012234 -0.000016990 15 6 -0.000000679 -0.000011714 0.000057273 16 6 -0.000020844 -0.000016977 0.000046506 17 6 0.000014733 0.000002910 0.000019923 18 6 -0.000040879 -0.000007097 -0.000021475 19 6 0.000017756 0.000002717 0.000013518 20 6 -0.000030732 -0.000007544 0.000010311 21 6 -0.000001698 -0.000019519 -0.000009212 22 6 0.000026916 -0.000002035 0.000018784 23 6 0.000019940 0.000013792 -0.000029171 24 6 0.000016667 -0.000000160 0.000001546 25 6 -0.000031048 0.000015179 0.000029063 26 6 0.000014898 0.000006770 -0.000006532 27 6 -0.000005652 0.000003410 -0.000022646 28 6 -0.000022763 -0.000010868 0.000013565 29 6 0.000002096 -0.000002873 0.000016896 30 6 0.000004399 0.000006862 -0.000018191 31 6 0.000010889 0.000004765 -0.000004927 32 1 0.000009277 -0.000002827 0.000000860 33 1 0.000000598 -0.000003750 -0.000001930 34 1 -0.000000682 0.000000767 0.000003381 35 1 -0.000001828 0.000004843 0.000001224 36 1 -0.000000543 0.000006497 -0.000000739 37 1 -0.000004377 0.000002344 -0.000003806 38 1 -0.000017294 0.000014322 -0.000000832 39 1 0.000005062 0.000002560 0.000004232 40 1 -0.000002182 -0.000002951 -0.000000335 41 1 -0.000001177 0.000004146 0.000000156 42 1 -0.000000441 0.000011675 0.000010224 43 1 0.000004547 -0.000005759 -0.000006645 44 1 0.000002003 0.000000318 0.000004937 45 1 0.000000282 -0.000002351 0.000001088 46 1 0.000002772 0.000001930 0.000001051 47 1 0.000004686 -0.000001076 -0.000000714 48 1 -0.000002763 0.000004432 -0.000006922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064291 RMS 0.000015797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039935 RMS 0.000007171 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= -6.94D-08 DEPred=-5.32D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 4.22D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00055 0.00265 0.00369 0.00462 0.00725 Eigenvalues --- 0.00803 0.01004 0.01294 0.01507 0.01633 Eigenvalues --- 0.01735 0.01800 0.01992 0.02059 0.02072 Eigenvalues --- 0.02101 0.02136 0.02143 0.02175 0.02180 Eigenvalues --- 0.02182 0.02189 0.02211 0.02215 0.02234 Eigenvalues --- 0.02242 0.02245 0.02269 0.02277 0.02285 Eigenvalues --- 0.02412 0.02513 0.02540 0.02769 0.02901 Eigenvalues --- 0.03880 0.04832 0.04914 0.05098 0.05443 Eigenvalues --- 0.05622 0.05700 0.05872 0.05953 0.06321 Eigenvalues --- 0.06805 0.08070 0.08870 0.09387 0.12846 Eigenvalues --- 0.14712 0.15895 0.15954 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16031 0.16100 0.16175 0.16789 0.16951 Eigenvalues --- 0.17799 0.18984 0.19780 0.22010 0.22325 Eigenvalues --- 0.22691 0.23088 0.23555 0.23765 0.24066 Eigenvalues --- 0.24328 0.24721 0.24883 0.24990 0.25015 Eigenvalues --- 0.25051 0.25249 0.25605 0.25959 0.26244 Eigenvalues --- 0.26782 0.27917 0.28955 0.29512 0.30748 Eigenvalues --- 0.32083 0.33069 0.33746 0.34436 0.34468 Eigenvalues --- 0.34499 0.34688 0.34790 0.34895 0.35093 Eigenvalues --- 0.35374 0.35405 0.35417 0.35487 0.35493 Eigenvalues --- 0.35554 0.35628 0.35844 0.35935 0.36079 Eigenvalues --- 0.36890 0.41257 0.41690 0.42381 0.42789 Eigenvalues --- 0.42940 0.43509 0.45162 0.45457 0.46454 Eigenvalues --- 0.46740 0.47017 0.47533 0.47642 0.47759 Eigenvalues --- 0.48415 0.48562 0.49267 0.52138 0.52986 Eigenvalues --- 0.53213 0.55493 0.56220 0.57504 0.61704 Eigenvalues --- 0.63283 0.67683 1.26612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.82329283D-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: 1.68812 0.13259 -0.82071 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00241733 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000439 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 3.30167 -0.00004 0.00005 -0.00016 -0.00011 3.30157 R2 3.23255 0.00002 -0.00005 0.00005 -0.00000 3.23255 R3 2.55186 -0.00001 0.00002 -0.00004 -0.00002 2.55185 R4 2.53084 0.00001 0.00003 0.00002 0.00005 2.53089 R5 2.65389 0.00002 -0.00003 0.00007 0.00003 2.65393 R6 1.84542 0.00002 -0.00001 0.00002 0.00002 1.84544 R7 2.55022 0.00002 -0.00000 0.00004 0.00004 2.55026 R8 2.73658 0.00000 0.00002 0.00001 0.00003 2.73661 R9 2.53384 -0.00000 -0.00002 -0.00002 -0.00004 2.53380 R10 2.45357 0.00001 -0.00004 0.00004 -0.00000 2.45356 R11 2.60115 -0.00002 0.00004 -0.00005 -0.00001 2.60114 R12 2.49963 0.00001 -0.00002 0.00002 0.00000 2.49963 R13 2.50120 -0.00001 0.00001 0.00001 0.00001 2.50121 R14 2.55605 -0.00003 0.00001 -0.00005 -0.00003 2.55601 R15 2.19711 -0.00001 -0.00001 -0.00001 -0.00002 2.19710 R16 2.94788 -0.00000 -0.00005 -0.00003 -0.00007 2.94781 R17 2.92109 0.00002 -0.00003 0.00002 -0.00001 2.92107 R18 2.89769 0.00002 -0.00002 0.00003 0.00001 2.89770 R19 2.89047 0.00001 -0.00000 0.00002 0.00001 2.89049 R20 2.84337 0.00001 -0.00003 0.00003 0.00000 2.84337 R21 2.06801 -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 2.63863 -0.00002 0.00002 -0.00006 -0.00004 2.63859 R26 2.06171 -0.00000 0.00000 -0.00001 -0.00001 2.06171 R27 2.06547 -0.00000 0.00002 -0.00001 0.00001 2.06548 R28 2.06553 -0.00000 0.00001 -0.00001 0.00001 2.06554 R29 2.61660 -0.00001 0.00005 -0.00003 0.00002 2.61662 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 0.00004 0.00002 2.77702 R34 2.62010 0.00002 -0.00006 0.00003 -0.00002 2.62007 R35 2.04740 0.00000 -0.00001 0.00000 -0.00000 2.04739 R36 2.61860 -0.00002 0.00003 -0.00005 -0.00002 2.61857 R37 2.04869 0.00000 -0.00001 -0.00000 -0.00001 2.04868 R38 2.04319 0.00000 0.00001 0.00000 0.00001 2.04319 R39 2.04223 -0.00000 -0.00001 -0.00001 -0.00002 2.04221 R40 2.65096 0.00000 0.00000 0.00001 0.00001 2.65097 R41 2.65002 0.00001 -0.00003 0.00001 -0.00002 2.65000 R42 2.04367 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61619 -0.00002 0.00000 -0.00002 -0.00002 2.61617 R44 2.05016 0.00000 0.00002 0.00000 0.00002 2.05017 R45 2.61785 -0.00000 0.00001 0.00000 0.00001 2.61786 R46 2.04874 -0.00000 0.00001 -0.00001 -0.00000 2.04874 R47 2.65010 0.00001 -0.00003 0.00002 -0.00001 2.65009 R48 2.04980 0.00000 -0.00000 0.00001 0.00001 2.04980 R49 2.64796 -0.00000 -0.00002 -0.00001 -0.00003 2.64793 R50 2.05005 0.00001 -0.00001 0.00001 0.00000 2.05006 R51 2.69918 -0.00000 0.00003 -0.00001 0.00002 2.69921 A1 1.56371 0.00001 -0.00002 0.00004 0.00002 1.56373 A2 1.86938 -0.00001 0.00019 -0.00015 0.00004 1.86942 A3 2.09768 0.00000 -0.00009 0.00004 -0.00005 2.09763 A4 1.91096 -0.00001 -0.00001 -0.00000 -0.00001 1.91095 A5 2.27387 0.00000 0.00010 -0.00004 0.00006 2.27393 A6 1.95560 -0.00000 0.00004 -0.00002 0.00002 1.95562 A7 1.79355 -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 1.93160 A12 1.91947 0.00001 -0.00003 0.00008 0.00005 1.91952 A13 1.90851 0.00000 -0.00003 0.00007 0.00004 1.90854 A14 1.92481 -0.00001 -0.00009 0.00000 -0.00008 1.92472 A15 1.94172 -0.00001 -0.00003 -0.00002 -0.00005 1.94167 A16 1.96950 -0.00000 0.00007 -0.00001 0.00006 1.96956 A17 1.85534 0.00001 0.00004 0.00003 0.00007 1.85541 A18 1.92019 0.00001 0.00002 0.00005 0.00007 1.92026 A19 1.90050 0.00000 -0.00005 -0.00001 -0.00006 1.90044 A20 1.87308 -0.00001 -0.00005 -0.00004 -0.00010 1.87298 A21 1.94426 0.00002 0.00003 0.00002 0.00005 1.94430 A22 1.89324 -0.00000 -0.00007 0.00003 -0.00004 1.89320 A23 1.87763 -0.00001 0.00005 -0.00005 0.00000 1.87764 A24 1.89624 -0.00001 0.00008 -0.00002 0.00005 1.89629 A25 1.94578 -0.00000 -0.00007 0.00001 -0.00005 1.94573 A26 1.90576 0.00000 -0.00002 0.00001 -0.00001 1.90574 A27 2.14700 -0.00002 0.00002 -0.00007 -0.00005 2.14695 A28 2.10635 0.00001 -0.00002 0.00004 0.00002 2.10638 A29 2.02982 0.00001 -0.00001 0.00004 0.00003 2.02985 A30 1.92518 -0.00000 -0.00000 -0.00001 -0.00001 1.92517 A31 1.93077 -0.00001 0.00002 -0.00005 -0.00002 1.93075 A32 1.92003 0.00000 0.00004 0.00001 0.00004 1.92007 A33 1.89958 0.00000 -0.00002 0.00001 -0.00001 1.89957 A34 1.89638 0.00000 -0.00003 0.00004 0.00001 1.89639 A35 1.89115 0.00000 -0.00001 0.00001 0.00000 1.89115 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 2.19104 -0.00000 0.00013 -0.00003 0.00010 2.19114 A39 2.08242 0.00001 -0.00000 0.00002 0.00002 2.08244 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 2.05652 -0.00001 -0.00001 -0.00001 -0.00002 2.05651 A44 2.09265 0.00001 0.00002 0.00001 0.00003 2.09268 A45 2.00071 0.00001 -0.00006 0.00003 -0.00003 2.00068 A46 2.07719 0.00000 -0.00003 0.00001 -0.00003 2.07716 A47 2.20529 -0.00001 0.00010 -0.00004 0.00006 2.20535 A48 2.04862 0.00000 -0.00002 0.00001 -0.00001 2.04861 A49 2.11050 0.00000 -0.00006 0.00002 -0.00004 2.11046 A50 2.12407 -0.00000 0.00008 -0.00003 0.00005 2.12412 A51 2.06657 -0.00000 0.00001 -0.00002 -0.00001 2.06656 A52 2.12154 0.00000 -0.00001 0.00000 -0.00001 2.12153 A53 2.09508 0.00000 -0.00000 0.00002 0.00002 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0.00000 -0.00029 0.00031 0.00002 -3.11810 D61 1.06242 0.00000 -0.00028 0.00034 0.00006 1.06248 D62 -1.02637 0.00000 -0.00031 0.00035 0.00004 -1.02633 D63 1.92205 0.00000 0.00070 -0.00023 0.00046 1.92252 D64 -1.24784 0.00000 0.00069 -0.00014 0.00054 -1.24730 D65 -2.18127 -0.00000 0.00073 -0.00023 0.00050 -2.18077 D66 0.93202 -0.00000 0.00072 -0.00014 0.00058 0.93260 D67 -0.11600 0.00000 0.00064 -0.00024 0.00041 -0.11560 D68 2.99728 0.00000 0.00064 -0.00015 0.00049 2.99777 D69 -0.00132 -0.00000 -0.00004 -0.00006 -0.00010 -0.00142 D70 3.14117 -0.00000 -0.00004 -0.00009 -0.00013 3.14105 D71 3.13606 0.00000 0.00005 -0.00002 0.00003 3.13610 D72 -0.00463 -0.00000 0.00005 -0.00004 0.00001 -0.00462 D73 3.14129 0.00000 0.00004 0.00006 0.00011 3.14139 D74 0.00803 0.00000 0.00003 0.00009 0.00012 0.00815 D75 0.00380 0.00000 -0.00005 0.00002 -0.00002 0.00377 D76 -3.12946 0.00000 -0.00006 0.00005 -0.00001 -3.12947 D77 -3.13862 -0.00000 -0.00003 0.00001 -0.00002 -3.13864 D78 0.00301 -0.00000 -0.00001 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0.00003 0.00001 -3.14014 D97 3.14081 -0.00000 0.00001 -0.00004 -0.00004 3.14077 D98 -0.00222 -0.00000 0.00001 -0.00003 -0.00002 -0.00224 D99 -0.00210 -0.00000 0.00003 -0.00003 0.00000 -0.00210 D100 3.13806 -0.00000 0.00003 -0.00002 0.00002 3.13808 D101 -3.13740 -0.00000 -0.00022 0.00000 -0.00022 -3.13761 D102 0.01048 -0.00000 -0.00051 -0.00001 -0.00052 0.00996 D103 0.00385 -0.00000 -0.00024 -0.00001 -0.00026 0.00359 D104 -3.13146 -0.00000 -0.00053 -0.00003 -0.00056 -3.13202 D105 3.13822 0.00000 0.00017 -0.00000 0.00017 3.13839 D106 -0.00154 -0.00000 0.00014 -0.00001 0.00013 -0.00142 D107 -0.00303 0.00000 0.00019 0.00001 0.00020 -0.00282 D108 3.14039 0.00000 0.00016 0.00000 0.00017 3.14056 D109 -0.00204 0.00000 0.00013 0.00001 0.00013 -0.00191 D110 -3.14059 -0.00000 -0.00003 -0.00001 -0.00003 -3.14063 D111 3.13337 0.00000 0.00041 0.00002 0.00044 3.13380 D112 -0.00518 0.00000 0.00026 0.00001 0.00027 -0.00492 D113 0.00042 -0.00000 -0.00003 -0.00000 -0.00003 0.00038 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 -3.14109 D119 3.13792 0.00000 0.00019 0.00001 0.00021 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 0.00135 D122 -3.14134 0.00000 -0.00002 0.00001 -0.00001 -3.14134 D123 -3.14130 -0.00000 -0.00005 0.00000 -0.00004 -3.14135 D124 -0.00090 0.00000 0.00003 0.00002 0.00004 -0.00085 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.015567 0.000006 NO RMS Displacement 0.002417 0.000004 NO Predicted change in Energy=-7.744401D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751047 -1.696530 2.570328 2 9 0 -3.565462 -1.124202 1.733931 3 9 0 -6.998150 -1.098921 -1.440319 4 8 0 -0.862902 0.284737 -1.252716 5 7 0 -2.131600 2.034852 0.727936 6 7 0 1.549644 -1.021784 0.233483 7 7 0 -1.827477 2.735409 -0.384710 8 7 0 -3.507842 3.735667 0.733448 9 7 0 8.649860 0.932764 -1.676515 10 6 0 -1.553909 -0.210568 -0.134897 11 6 0 -0.885135 -1.562084 0.264451 12 6 0 -1.432130 0.802431 1.026306 13 6 0 -3.029116 -0.454531 -0.474817 14 6 0 -0.803498 -2.514396 -0.929723 15 6 0 0.478810 -1.381492 0.873553 16 6 0 -3.962518 -0.895372 0.463692 17 6 0 -3.506075 -0.244388 -1.770177 18 6 0 2.650469 -0.966683 1.057980 19 6 0 -5.297321 -1.119236 0.171354 20 6 0 -4.837203 -0.455517 -2.114856 21 6 0 -3.134883 2.641650 1.378349 22 6 0 2.402734 -1.301019 2.366317 23 6 0 -5.711770 -0.889910 -1.131711 24 6 0 3.946092 -0.567007 0.491281 25 6 0 -2.682710 3.743418 -0.338272 26 6 0 5.122352 -0.581759 1.255567 27 6 0 4.016810 -0.158265 -0.848282 28 6 0 6.332455 -0.196902 0.704069 29 6 0 5.221977 0.228225 -1.411568 30 6 0 6.389043 0.211718 -0.636253 31 6 0 7.635318 0.609106 -1.209920 32 1 0 -1.527259 -2.008250 1.030099 33 1 0 -0.374685 1.032784 1.179760 34 1 0 -1.849453 0.402442 1.950353 35 1 0 -0.148442 -2.102116 -1.698635 36 1 0 -1.794650 -2.677284 -1.360703 37 1 0 -0.403717 -3.480501 -0.611067 38 1 0 -1.062330 1.238737 -1.314252 39 1 0 -2.799125 0.087367 -2.522218 40 1 0 -5.985103 -1.460151 0.935921 41 1 0 -5.194999 -0.289340 -3.124647 42 1 0 -3.548969 2.262166 2.302223 43 1 0 3.085456 -1.333075 3.203429 44 1 0 -2.702168 4.506678 -1.104186 45 1 0 5.099834 -0.901696 2.291981 46 1 0 3.108336 -0.147540 -1.439832 47 1 0 7.236199 -0.212914 1.303722 48 1 0 5.265761 0.544100 -2.448481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433890 0.000000 3 F 8.745999 4.675451 0.000000 4 O 4.598469 4.267200 6.292136 0.000000 5 N 5.062339 3.612147 6.181033 2.931805 0.000000 6 N 2.560056 5.331618 8.710474 3.120282 4.810309 7 N 5.918034 4.733479 6.523209 2.773019 1.349538 8 N 7.142901 4.962118 6.346713 4.780112 2.187886 9 N 9.345593 12.848204 15.781121 9.544223 11.101165 10 C 3.852162 2.893716 5.668604 1.404399 2.473887 11 C 2.830589 3.087923 6.363153 2.390196 3.834898 12 C 3.659928 2.960364 6.378084 2.405404 1.448152 13 C 5.010500 2.369534 4.135295 2.417463 2.906747 14 C 3.916104 4.081193 6.374794 2.818332 5.020692 15 C 1.747114 4.142775 7.831908 3.016211 4.301959 16 C 5.224698 1.350379 3.589116 3.734479 3.465299 17 C 6.250744 3.613360 3.610212 2.744832 3.650299 18 C 2.535286 6.254560 9.967690 4.387384 5.655646 19 C 6.532313 2.332596 2.343229 4.864483 4.503315 20 C 7.397271 4.108239 2.353436 4.133562 4.647977 21 C 5.944836 3.807030 6.071375 4.199933 1.340827 22 C 1.710589 6.004210 10.144355 5.126051 5.862808 23 C 7.491578 3.587956 1.339291 4.990587 4.982984 24 C 3.975748 7.634009 11.126116 5.185886 6.615438 25 C 7.060005 5.363487 6.579193 4.013774 2.087994 26 C 4.698895 8.717866 12.427463 6.547179 7.729480 27 C 4.971757 8.067944 11.070894 4.916442 6.715443 28 C 6.073213 9.994462 13.532076 7.472225 8.753373 29 C 6.288830 9.430923 12.292016 6.087214 7.868702 30 C 6.760959 10.319624 13.475209 7.278466 8.819649 31 C 8.185317 11.710170 14.734613 8.504515 10.058863 32 H 2.767698 2.330492 6.071285 3.303089 4.099171 33 H 3.263450 3.891112 7.435003 2.591306 2.072447 34 H 3.398919 2.306983 6.345064 3.353623 2.058804 35 H 4.381510 4.941139 6.927600 2.531080 5.189959 36 H 4.784920 3.889036 5.438197 3.106990 5.165286 37 H 3.825874 4.587788 7.060180 3.847022 5.932759 38 H 5.195584 4.597887 6.380792 0.976563 2.438784 39 H 6.459106 4.491099 4.495509 2.323694 3.847309 40 H 6.935624 2.569891 2.608307 5.837098 5.206514 41 H 8.352748 5.192125 2.596871 4.754025 5.443223 42 H 5.850923 3.433761 6.099211 4.874708 2.130490 43 H 2.445890 6.814526 11.103979 6.169609 6.684959 44 H 7.994157 6.364511 7.070446 4.607575 3.129240 45 H 4.429581 8.686098 12.662156 7.037522 7.960100 46 H 4.902812 7.454276 10.151168 3.999076 6.076100 47 H 6.772193 10.848567 14.523480 8.507553 9.650888 48 H 7.112771 9.912936 12.414484 6.249610 8.187363 6 7 8 9 10 6 N 0.000000 7 N 5.089559 0.000000 8 N 6.961427 2.252647 0.000000 9 N 7.607984 10.709477 12.707238 0.000000 10 C 3.228903 2.969179 4.488279 10.382711 0.000000 11 C 2.494200 4.447232 5.929985 10.045285 1.559915 12 C 3.584314 2.425628 3.605304 10.438810 1.545765 13 C 4.667817 3.409952 4.387122 11.822316 1.533395 14 C 3.019638 5.376432 7.010200 10.089925 2.549997 15 C 1.298371 4.883755 6.488324 8.867057 2.553425 16 C 5.518415 4.296598 4.661118 12.922641 2.574619 17 C 5.493568 3.690040 4.702019 12.213157 2.546809 18 C 1.376462 5.986555 7.755141 6.861345 4.435252 19 C 6.847941 5.216063 5.204639 14.217918 3.864273 20 C 6.828409 4.715280 5.238899 13.565410 3.841909 21 C 6.056093 2.196925 1.323582 12.293602 3.595071 22 C 2.314026 6.461856 7.935324 7.769226 4.806264 23 C 7.389809 5.365508 5.452713 14.487076 4.329313 24 C 2.452803 6.708757 8.610040 5.392039 5.546995 25 C 6.398974 1.322747 1.352585 11.752354 4.116984 26 C 3.741994 7.873642 9.664006 4.830549 6.829614 27 C 2.828920 6.537885 8.618873 4.831301 5.616455 28 C 4.876183 8.738901 10.597047 3.509087 7.930875 29 C 4.213638 7.552166 9.649507 3.509552 6.909056 30 C 5.069295 8.599041 10.594463 2.591013 7.969954 31 C 6.463640 9.733788 11.735505 1.162653 9.288133 32 H 3.327919 4.959245 6.083033 10.933850 2.142332 33 H 2.969803 2.730770 4.161904 9.466294 2.159818 34 H 4.065701 3.300869 3.916823 11.120746 2.193489 35 H 2.789927 5.286512 7.161027 9.307046 2.828174 36 H 4.057883 5.500081 6.960348 11.055315 2.765004 37 H 3.251795 6.380899 7.969717 10.128146 3.498877 38 H 3.785214 1.920813 4.050711 9.723759 1.932100 39 H 5.266488 3.539091 4.940823 11.511263 2.708991 40 H 7.580106 6.052491 5.759717 15.057656 4.726901 41 H 7.569922 5.291177 5.825124 13.973931 4.711937 42 H 6.407798 3.226005 2.152662 12.899966 4.004277 43 H 3.358006 7.318758 8.675514 7.740186 5.824787 44 H 7.101490 2.102409 2.149527 11.915073 4.950801 45 H 4.105568 8.269272 9.900821 5.631775 7.116157 46 H 2.448225 5.812653 7.973472 5.650802 4.841834 47 H 5.842652 9.679547 11.460843 3.491823 8.907054 48 H 4.842979 7.705518 9.863411 3.492724 7.240862 11 12 13 14 15 11 C 0.000000 12 C 2.543730 0.000000 13 C 2.523856 2.526596 0.000000 14 C 1.529579 3.901611 3.066490 0.000000 15 C 1.504647 2.905950 3.870776 2.485877 0.000000 16 C 3.155073 3.098698 1.395126 3.813430 4.486612 17 C 3.570065 3.635574 1.396284 3.628115 4.915447 18 C 3.672150 4.449538 5.905036 4.275075 2.218599 19 C 4.435332 4.400392 2.450331 4.832524 5.824564 20 C 4.743884 4.800402 2.441088 4.681271 6.168307 21 C 4.896276 2.531013 3.609951 6.111248 5.431323 22 C 3.911020 4.574529 6.188181 4.755637 2.436453 23 C 5.069269 5.082949 2.796014 5.174059 6.525796 24 C 4.937852 5.575562 7.042693 5.326366 3.582117 25 C 5.634084 3.474971 4.214429 6.560601 6.142347 26 C 6.167110 6.702968 8.334077 6.605018 4.727366 27 C 5.218999 5.841915 7.062034 5.365944 4.120491 28 C 7.358708 7.835260 9.439024 7.678664 5.974709 29 C 6.581114 7.109858 8.332118 6.637807 5.505506 30 C 7.541307 8.017718 9.443076 7.697433 6.304656 31 C 8.915489 9.341129 10.742526 9.002687 7.714852 32 H 1.094350 2.812293 2.633323 2.149631 2.107520 33 H 2.798515 1.093070 3.463486 4.149250 2.578943 34 H 2.762524 1.089960 2.829745 4.230461 3.124536 35 H 2.165193 4.184442 3.537026 1.091008 2.743883 36 H 2.170718 4.235287 2.692459 1.093005 3.440872 37 H 2.163011 4.699163 4.008464 1.093035 2.718232 38 H 3.219985 2.409425 2.727647 3.781648 3.745291 39 H 3.761592 3.869369 2.130352 3.645235 4.943042 40 H 5.144992 5.084979 3.426268 5.607236 6.464692 41 H 5.628569 5.708025 3.426359 5.390162 7.026415 42 H 5.086592 2.870505 3.919521 6.387381 5.616080 43 H 4.945263 5.450581 7.189529 5.796760 3.496466 44 H 6.481100 4.457964 5.011646 7.275360 6.978583 45 H 6.353491 6.868227 8.598544 6.915888 4.857572 46 H 4.566544 5.253582 6.220436 4.600507 3.713327 47 H 8.297976 8.731999 10.421050 8.655739 6.871166 48 H 7.044823 7.550008 8.584730 6.963973 6.136670 16 17 18 19 20 16 C 0.000000 17 C 2.371137 0.000000 18 C 6.640019 6.813458 0.000000 19 C 1.384658 2.782709 7.998546 0.000000 20 C 2.758162 1.391144 8.148215 2.424662 0.000000 21 C 3.745945 4.287215 6.825906 4.503025 4.969187 22 C 6.655896 7.289792 1.372916 8.008855 8.556429 23 C 2.367535 2.385252 8.644517 1.386484 1.385690 24 C 7.915472 7.794425 1.469533 9.265420 9.162459 25 C 4.878465 4.316350 7.251025 5.544485 5.042732 26 C 9.124706 9.149792 2.509464 10.489708 10.515152 27 C 8.119992 7.579651 2.480779 9.418926 8.949085 28 C 10.321439 10.144990 3.778206 11.678450 11.522781 29 C 9.441081 8.748191 3.760203 10.722729 10.106890 30 C 10.468541 9.970315 4.270362 11.789605 11.342843 31 C 11.814153 11.188072 5.698702 13.120527 12.550542 32 H 2.736750 3.855965 4.305699 3.967513 4.822598 33 H 4.135587 4.487638 3.628258 5.466298 5.743135 34 H 2.891285 4.123728 4.787497 4.167510 5.117487 35 H 4.547424 3.837965 4.089259 5.565418 4.986884 36 H 3.347130 3.002604 5.341841 4.128367 3.842151 37 H 4.528031 4.630398 4.293373 5.489547 5.573842 38 H 4.015793 2.894722 4.927092 5.069735 4.214396 39 H 3.351852 1.084160 6.605068 3.866808 2.148122 40 H 2.152401 3.866087 8.650521 1.083434 3.410895 41 H 3.842195 2.165427 8.916531 3.400415 1.084117 42 H 3.677128 4.782165 7.099764 4.362478 5.343776 43 H 7.574409 8.328882 2.219551 8.916847 9.582421 44 H 5.764449 4.864405 7.955084 6.325562 5.495745 45 H 9.244939 9.539122 2.743423 10.613445 10.879522 46 H 7.360681 6.623363 2.668277 8.613663 7.980107 47 H 11.250896 11.173464 4.653759 12.617163 12.550401 48 H 9.783351 8.833284 4.627903 11.009492 10.157776 21 22 23 24 25 21 C 0.000000 22 C 6.869200 0.000000 23 C 5.041097 8.845924 0.000000 24 C 7.824486 2.537024 9.798605 0.000000 25 C 2.089292 7.656558 5.592180 7.950405 0.000000 26 C 8.864951 3.024471 11.098299 1.402832 9.064572 27 C 7.996507 3.774226 9.760169 1.402320 7.769608 28 C 9.906691 4.407364 12.203020 2.424249 9.893725 29 C 9.134843 4.955718 10.994333 2.425100 8.717374 30 C 10.033363 5.214831 12.160951 2.801028 9.739528 31 C 11.261776 6.619516 13.431229 4.229387 10.818751 32 H 4.932271 4.210759 4.840892 5.685514 6.024050 33 H 3.201028 3.816885 6.125694 4.658589 3.870263 34 H 2.644536 4.599554 5.107523 6.054508 4.134518 35 H 6.394527 4.865603 5.722016 4.890552 6.514858 36 H 6.131043 5.779517 4.311724 6.390558 6.561969 37 H 6.992694 4.635852 5.929389 5.350182 7.579791 38 H 3.676104 5.657174 5.116810 5.621828 3.138725 39 H 4.674561 7.272189 3.372251 7.416693 4.260267 40 H 5.014406 8.510415 2.162173 9.981185 6.293369 41 H 5.754281 9.428665 2.144651 9.834204 5.508050 42 H 1.081212 6.937086 5.138598 8.213384 3.149084 43 H 7.604076 1.080691 9.817383 2.946744 8.460861 44 H 3.135053 8.475480 6.179128 8.513939 1.081467 45 H 9.011137 2.727515 11.340749 2.164638 9.437336 46 H 7.395912 4.039203 8.856654 2.146388 7.063229 47 H 10.757018 5.067097 13.192405 3.407381 10.804326 48 H 9.466528 5.897769 11.148831 3.408561 8.824217 26 27 28 29 30 26 C 0.000000 27 C 2.414073 0.000000 28 C 1.384419 2.788100 0.000000 29 C 2.789195 1.385313 2.426894 0.000000 30 C 2.411036 2.410256 1.402368 1.401225 0.000000 31 C 3.716421 3.716616 2.451623 2.451519 1.428360 32 H 6.804633 6.139011 8.072322 7.517695 8.388851 33 H 5.729739 4.981645 6.835506 6.219720 7.051246 34 H 7.075128 6.523787 8.297955 7.831857 8.637113 35 H 6.230574 4.674503 7.169718 5.861253 7.015782 36 H 7.686417 6.354613 8.744451 7.594579 8.708846 37 H 6.513406 5.534851 7.608391 6.785564 7.731410 38 H 6.940350 5.288327 7.798559 6.365777 7.552312 39 H 8.801658 7.022775 9.688937 8.098856 9.380553 40 H 11.146717 10.242879 12.384337 11.574107 12.585165 41 H 11.212471 9.489807 12.147008 10.569574 11.858887 42 H 9.185598 8.545478 10.307457 9.739541 10.564236 43 H 2.916777 4.320181 4.252139 5.319829 5.295586 44 H 9.627239 8.183633 10.344944 9.010644 10.065573 45 H 1.084906 3.403951 2.130153 3.874005 3.387669 46 H 3.392636 1.084145 3.872169 2.146969 3.396740 47 H 2.146326 3.872799 1.084709 3.409471 2.159048 48 H 3.874029 2.147983 3.409618 1.084843 2.157873 31 32 33 34 35 31 C 0.000000 32 H 9.788822 0.000000 33 H 8.369601 3.255566 0.000000 34 H 9.999545 2.600406 1.779349 0.000000 35 H 8.256905 3.058748 4.261918 4.741452 0.000000 36 H 9.987362 2.497006 4.715385 4.522257 1.776238 37 H 9.039335 2.474529 4.855681 4.871167 1.774236 38 H 8.721032 4.031757 2.595258 3.460722 3.484859 39 H 10.529575 4.316041 4.525082 4.583126 3.535286 40 H 13.942823 4.492400 6.144182 4.647788 6.435808 41 H 13.003477 5.802489 6.596314 6.117750 5.548640 42 H 11.838752 4.893063 3.584325 2.543766 6.827695 43 H 6.629552 5.143575 4.654578 5.379177 5.922816 44 H 11.048342 6.955564 4.764612 5.186722 7.109926 45 H 4.579794 6.836312 5.911819 7.078847 6.701524 46 H 4.595534 5.572391 4.515181 6.031211 3.807092 47 H 2.674586 8.949653 7.713150 9.129395 8.192445 48 H 2.674521 8.047367 6.724401 8.366365 6.072752 36 37 38 39 40 36 H 0.000000 37 H 1.772514 0.000000 38 H 3.984178 4.816580 0.000000 39 H 3.162497 4.703208 2.408588 0.000000 40 H 4.931105 6.134074 6.048221 4.950151 0.000000 41 H 4.513995 6.281559 4.763560 2.499007 4.299218 42 H 6.394751 7.166457 4.506626 5.344834 4.653727 43 H 6.815691 5.597870 6.650398 8.332406 9.350550 44 H 7.245599 8.325928 3.662326 4.642254 7.109343 45 H 8.001795 6.735503 7.453767 9.303135 11.181530 46 H 5.517712 4.912229 4.396816 6.010395 9.489878 47 H 9.732858 8.527125 8.821942 10.744102 13.285093 48 H 7.836452 7.191417 6.466353 8.078145 11.918605 41 42 43 44 45 41 H 0.000000 42 H 6.218562 0.000000 43 H 10.473770 7.599574 0.000000 44 H 5.770464 4.166358 9.281964 0.000000 45 H 11.648967 9.209340 2.252675 10.082445 0.000000 46 H 8.473729 8.008082 4.792274 7.452273 4.296655 47 H 13.196627 11.110485 4.700246 11.262491 2.452576 48 H 10.515670 10.159745 6.342051 8.999835 4.958814 46 47 48 46 H 0.000000 47 H 4.956875 0.000000 48 H 2.479964 4.305198 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757711 0.0624513 0.0596376 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7180232560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= 0.000020 -0.000140 0.000079 Rot= 1.000000 -0.000094 -0.000010 0.000010 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 3.33D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3527 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2540. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2627 2175. Error on total polarization charges = 0.01046 SCF Done: E(RPBE1PBE) = -1793.75085425 A.U. after 7 cycles NFock= 7 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 -0.000014687 -0.000002569 -0.000025397 2 9 -0.000003635 -0.000001523 -0.000007840 3 9 0.000011781 0.000002264 0.000007741 4 8 0.000038199 -0.000000795 -0.000002315 5 7 0.000031795 0.000004319 0.000016794 6 7 0.000020787 0.000008612 -0.000010996 7 7 0.000021379 -0.000009012 -0.000016604 8 7 0.000003812 -0.000000573 0.000007949 9 7 0.000002105 0.000003254 -0.000010821 10 6 -0.000013931 -0.000003948 0.000013869 11 6 -0.000004376 -0.000013192 -0.000007703 12 6 -0.000005916 0.000011776 0.000010805 13 6 -0.000005605 0.000009628 -0.000040579 14 6 0.000002717 -0.000012385 -0.000018035 15 6 -0.000004313 -0.000007433 0.000042862 16 6 -0.000032254 -0.000014700 0.000027244 17 6 0.000004244 -0.000000316 0.000007918 18 6 -0.000035160 -0.000011038 -0.000013391 19 6 0.000037372 0.000001377 0.000029673 20 6 -0.000014616 -0.000001952 0.000009458 21 6 -0.000025059 -0.000006388 -0.000011850 22 6 0.000021677 0.000001777 0.000010386 23 6 -0.000012591 0.000009780 -0.000038724 24 6 0.000016233 0.000001742 0.000006826 25 6 -0.000027359 -0.000002565 0.000036806 26 6 0.000012796 0.000000158 0.000005273 27 6 -0.000001130 0.000009480 -0.000035661 28 6 -0.000005133 -0.000009884 0.000021453 29 6 -0.000006863 -0.000001663 0.000006275 30 6 0.000003333 0.000007549 -0.000028904 31 6 -0.000011644 -0.000002146 0.000022846 32 1 0.000006777 0.000004696 -0.000003274 33 1 0.000000382 -0.000006583 -0.000004068 34 1 0.000002026 0.000004794 -0.000002049 35 1 0.000000127 0.000004162 -0.000001046 36 1 0.000003157 0.000006886 0.000000914 37 1 -0.000005696 0.000004950 -0.000001711 38 1 -0.000019755 0.000005283 -0.000001087 39 1 0.000003318 0.000003161 0.000003380 40 1 -0.000006694 -0.000002841 -0.000002496 41 1 -0.000003288 0.000003654 -0.000001901 42 1 0.000003629 0.000007380 0.000005483 43 1 0.000003718 -0.000006935 -0.000005136 44 1 0.000004167 -0.000002542 0.000005601 45 1 0.000000027 0.000000153 -0.000004350 46 1 0.000004493 0.000001593 0.000003356 47 1 0.000002629 -0.000001471 -0.000001100 48 1 -0.000002976 0.000004025 -0.000005877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042862 RMS 0.000013810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028067 RMS 0.000006727 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= -8.86D-08 DEPred=-7.74D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 9.42D-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 --- 0.00037 0.00257 0.00366 0.00466 0.00713 Eigenvalues --- 0.00805 0.00996 0.01294 0.01481 0.01552 Eigenvalues --- 0.01735 0.01800 0.01991 0.01995 0.02062 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 --- 0.02415 0.02475 0.02517 0.02827 0.02909 Eigenvalues --- 0.03886 0.04831 0.04911 0.05049 0.05489 Eigenvalues --- 0.05618 0.05697 0.05887 0.05910 0.06408 Eigenvalues --- 0.06841 0.08084 0.09053 0.09426 0.12873 Eigenvalues --- 0.14709 0.15774 0.15961 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16054 0.16113 0.16211 0.16518 0.17010 Eigenvalues --- 0.17861 0.18978 0.20109 0.22000 0.22218 Eigenvalues --- 0.22641 0.22912 0.23510 0.23865 0.24069 Eigenvalues --- 0.24333 0.24776 0.24955 0.24970 0.25013 Eigenvalues --- 0.25146 0.25286 0.25573 0.26050 0.26260 Eigenvalues --- 0.27197 0.28041 0.28786 0.29436 0.30552 Eigenvalues --- 0.32122 0.33102 0.33805 0.34439 0.34471 Eigenvalues --- 0.34500 0.34671 0.34797 0.34979 0.35178 Eigenvalues --- 0.35404 0.35404 0.35439 0.35483 0.35500 Eigenvalues --- 0.35558 0.35630 0.35841 0.35919 0.36050 Eigenvalues --- 0.37288 0.41441 0.41716 0.42399 0.42786 Eigenvalues --- 0.42942 0.43671 0.45071 0.45465 0.46452 Eigenvalues --- 0.46755 0.46960 0.47510 0.47639 0.47783 Eigenvalues --- 0.48469 0.48586 0.49130 0.52153 0.52829 Eigenvalues --- 0.53658 0.54272 0.56742 0.58205 0.61740 Eigenvalues --- 0.63615 0.70662 1.27553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.36661805D-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: 2.46825 -1.46825 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00372862 RMS(Int)= 0.00000665 Iteration 2 RMS(Cart)= 0.00001110 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 3.30157 -0.00002 -0.00016 0.00002 -0.00014 3.30143 R2 3.23255 0.00001 -0.00000 0.00001 0.00001 3.23255 R3 2.55185 -0.00001 -0.00003 -0.00000 -0.00003 2.55182 R4 2.53089 -0.00001 0.00008 -0.00004 0.00004 2.53093 R5 2.65393 0.00001 0.00005 0.00000 0.00005 2.65398 R6 1.84544 0.00001 0.00002 0.00000 0.00002 1.84546 R7 2.55026 0.00000 0.00006 -0.00002 0.00003 2.55029 R8 2.73661 -0.00001 0.00004 -0.00003 0.00001 2.73663 R9 2.53380 0.00001 -0.00006 0.00003 -0.00003 2.53377 R10 2.45356 0.00002 -0.00000 0.00001 0.00001 2.45358 R11 2.60114 -0.00001 -0.00002 0.00000 -0.00002 2.60112 R12 2.49963 0.00002 0.00000 0.00001 0.00001 2.49964 R13 2.50121 -0.00001 0.00002 -0.00002 -0.00000 2.50121 R14 2.55601 -0.00001 -0.00005 0.00001 -0.00004 2.55597 R15 2.19710 0.00001 -0.00002 0.00001 -0.00001 2.19708 R16 2.94781 0.00001 -0.00011 0.00005 -0.00005 2.94776 R17 2.92107 0.00002 -0.00002 0.00002 -0.00000 2.92107 R18 2.89770 0.00002 0.00001 0.00002 0.00004 2.89773 R19 2.89049 0.00001 0.00002 0.00000 0.00002 2.89051 R20 2.84337 0.00001 0.00000 0.00001 0.00002 2.84339 R21 2.06802 -0.00001 0.00002 -0.00001 0.00000 2.06803 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 0.00001 0.00005 2.63645 R25 2.63859 -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 2.61662 -0.00002 0.00003 -0.00004 -0.00001 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 2.77702 0.00002 0.00002 0.00002 0.00005 2.77706 R34 2.62007 0.00003 -0.00003 0.00004 0.00001 2.62008 R35 2.04739 0.00000 -0.00001 0.00001 0.00000 2.04739 R36 2.61857 -0.00001 -0.00003 -0.00000 -0.00004 2.61854 R37 2.04868 0.00000 -0.00001 0.00001 -0.00000 2.04868 R38 2.04319 -0.00000 0.00001 -0.00001 0.00000 2.04320 R39 2.04221 -0.00000 -0.00002 0.00000 -0.00002 2.04219 R40 2.65097 0.00001 0.00002 0.00001 0.00002 2.65099 R41 2.65000 0.00002 -0.00003 0.00004 0.00001 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 2.05019 R45 2.61786 -0.00001 0.00002 -0.00002 0.00000 2.61787 R46 2.04874 -0.00001 -0.00000 -0.00001 -0.00001 2.04873 R47 2.65009 0.00002 -0.00002 0.00003 0.00001 2.65010 R48 2.04980 0.00000 0.00001 -0.00000 0.00001 2.04981 R49 2.64793 0.00000 -0.00004 0.00001 -0.00003 2.64790 R50 2.05006 0.00001 0.00001 0.00000 0.00001 2.05006 R51 2.69921 -0.00001 0.00004 -0.00003 0.00000 2.69921 A1 1.56373 0.00000 0.00003 -0.00001 0.00002 1.56375 A2 1.86942 -0.00002 0.00006 -0.00008 -0.00002 1.86941 A3 2.09763 0.00000 -0.00008 0.00004 -0.00003 2.09760 A4 1.91095 0.00000 -0.00001 0.00002 0.00000 1.91095 A5 2.27393 -0.00001 0.00009 -0.00006 0.00002 2.27395 A6 1.95562 -0.00000 0.00002 -0.00001 0.00002 1.95563 A7 1.79358 -0.00002 0.00004 -0.00005 -0.00002 1.79356 A8 1.79149 -0.00001 0.00007 -0.00005 0.00002 1.79151 A9 1.87380 -0.00000 -0.00000 -0.00002 -0.00003 1.87377 A10 1.90502 -0.00000 0.00004 -0.00006 -0.00001 1.90501 A11 1.93160 0.00000 -0.00005 0.00005 0.00000 1.93160 A12 1.91952 0.00000 0.00008 -0.00001 0.00007 1.91958 A13 1.90854 -0.00000 0.00005 -0.00003 0.00003 1.90857 A14 1.92472 0.00000 -0.00012 0.00007 -0.00005 1.92467 A15 1.94167 -0.00000 -0.00007 0.00002 -0.00005 1.94163 A16 1.96956 -0.00000 0.00009 -0.00002 0.00007 1.96963 A17 1.85541 -0.00000 0.00010 -0.00005 0.00005 1.85545 A18 1.92026 0.00000 0.00010 -0.00003 0.00007 1.92033 A19 1.90044 0.00000 -0.00009 0.00004 -0.00004 1.90040 A20 1.87298 -0.00000 -0.00014 0.00004 -0.00010 1.87288 A21 1.94430 0.00000 0.00007 -0.00005 0.00002 1.94433 A22 1.89320 0.00000 -0.00006 0.00006 0.00000 1.89320 A23 1.87764 -0.00001 0.00000 -0.00003 -0.00003 1.87761 A24 1.89629 -0.00001 0.00008 -0.00005 0.00003 1.89632 A25 1.94573 0.00000 -0.00008 0.00005 -0.00003 1.94570 A26 1.90574 0.00000 -0.00002 0.00002 0.00000 1.90575 A27 2.14695 -0.00000 -0.00007 0.00000 -0.00007 2.14688 A28 2.10638 0.00000 0.00003 0.00001 0.00004 2.10641 A29 2.02985 0.00000 0.00005 -0.00001 0.00003 2.02988 A30 1.92517 -0.00000 -0.00002 0.00001 -0.00001 1.92516 A31 1.93075 -0.00001 -0.00003 -0.00001 -0.00004 1.93071 A32 1.92007 -0.00000 0.00006 -0.00004 0.00003 1.92009 A33 1.89957 0.00000 -0.00002 0.00001 -0.00001 1.89956 A34 1.89639 0.00000 0.00001 0.00002 0.00003 1.89641 A35 1.89115 0.00000 0.00000 0.00001 0.00001 1.89116 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 0.00014 -0.00007 0.00008 2.19122 A39 2.08244 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 2.05651 -0.00001 -0.00002 0.00000 -0.00002 2.05649 A44 2.09268 0.00000 0.00004 -0.00001 0.00003 2.09271 A45 2.00068 0.00001 -0.00004 0.00001 -0.00003 2.00064 A46 2.07716 0.00001 -0.00004 0.00003 -0.00002 2.07714 A47 2.20535 -0.00001 0.00009 -0.00004 0.00005 2.20540 A48 2.04861 0.00000 -0.00001 0.00001 -0.00000 2.04861 A49 2.11046 0.00001 -0.00006 0.00005 -0.00001 2.11044 A50 2.12412 -0.00001 0.00007 -0.00006 0.00001 2.12413 A51 2.06656 -0.00000 -0.00002 -0.00000 -0.00002 2.06654 A52 2.12153 0.00000 -0.00001 0.00001 -0.00000 2.12153 A53 2.09510 -0.00000 0.00003 -0.00001 0.00002 2.09512 A54 1.92682 0.00001 -0.00003 0.00002 -0.00001 1.92682 A55 2.14388 0.00000 0.00011 -0.00003 0.00008 2.14396 A56 2.21245 -0.00001 -0.00008 0.00001 -0.00007 2.21238 A57 1.92217 -0.00001 -0.00002 0.00000 -0.00001 1.92216 A58 2.10685 0.00001 -0.00005 -0.00001 -0.00005 2.10680 A59 2.25415 0.00000 0.00007 0.00000 0.00007 2.25422 A60 2.06901 -0.00001 -0.00002 -0.00001 -0.00003 2.06898 A61 2.08477 0.00000 -0.00002 0.00002 0.00000 2.08477 A62 2.12940 0.00000 0.00005 -0.00001 0.00003 2.12943 A63 2.12504 -0.00001 0.00011 -0.00003 0.00008 2.12512 A64 2.08531 0.00000 -0.00003 0.00001 -0.00002 2.08528 A65 2.07284 0.00001 -0.00008 0.00002 -0.00006 2.07278 A66 2.00190 0.00002 -0.00007 0.00007 0.00000 2.00190 A67 2.12304 -0.00001 0.00006 -0.00006 -0.00001 2.12304 A68 2.15823 -0.00000 0.00001 -0.00000 0.00001 2.15823 A69 2.10942 -0.00000 0.00003 -0.00001 0.00002 2.10944 A70 2.10153 0.00000 0.00012 0.00000 0.00012 2.10164 A71 2.07222 0.00000 -0.00014 0.00001 -0.00013 2.07209 A72 2.11018 -0.00001 0.00004 -0.00001 0.00003 2.11021 A73 2.07355 0.00000 0.00000 -0.00001 -0.00001 2.07355 A74 2.09945 0.00000 -0.00004 0.00002 -0.00002 2.09943 A75 2.09094 -0.00000 0.00006 -0.00002 0.00004 2.09098 A76 2.09894 0.00000 -0.00004 0.00001 -0.00003 2.09892 A77 2.09329 0.00000 -0.00002 0.00001 -0.00001 2.09328 A78 2.09014 -0.00000 0.00005 -0.00002 0.00003 2.09017 A79 2.10017 -0.00000 -0.00005 0.00001 -0.00004 2.10013 A80 2.09287 0.00000 0.00000 0.00001 0.00001 2.09288 A81 2.09284 0.00001 -0.00009 0.00003 -0.00006 2.09279 A82 2.09455 -0.00001 0.00007 -0.00003 0.00004 2.09458 A83 2.09580 0.00000 0.00002 -0.00000 0.00002 2.09582 A84 3.14131 0.00002 -0.00022 0.00018 -0.00004 3.14127 A85 3.14131 0.00000 -0.00009 0.00011 0.00002 3.14133 D1 0.00667 0.00000 -0.00002 -0.00001 -0.00003 0.00664 D2 3.12320 -0.00000 0.00009 -0.00001 0.00007 3.12327 D3 -0.00426 -0.00000 0.00011 0.00003 0.00014 -0.00412 D4 3.13446 0.00000 0.00069 0.00008 0.00077 3.13523 D5 -2.80923 -0.00001 0.00067 -0.00073 -0.00005 -2.80929 D6 -0.72917 -0.00001 0.00079 -0.00079 0.00000 -0.72917 D7 1.39218 -0.00001 0.00064 -0.00071 -0.00007 1.39211 D8 3.10586 -0.00000 -0.00023 0.00026 0.00003 3.10590 D9 -0.00002 0.00000 -0.00007 0.00026 0.00019 0.00017 D10 -0.98512 0.00000 -0.00046 0.00056 0.00010 -0.98502 D11 1.10126 0.00000 -0.00035 0.00050 0.00015 1.10141 D12 -3.12252 0.00000 -0.00041 0.00055 0.00014 -3.12238 D13 2.11234 -0.00000 -0.00065 0.00056 -0.00009 2.11225 D14 -2.08447 -0.00001 -0.00055 0.00051 -0.00004 -2.08451 D15 -0.02506 -0.00001 -0.00060 0.00055 -0.00005 -0.02511 D16 -0.00511 -0.00000 0.00011 -0.00025 -0.00014 -0.00525 D17 -3.13963 0.00000 0.00010 -0.00010 -0.00000 -3.13963 D18 -3.10624 0.00000 0.00029 -0.00026 0.00004 -3.10620 D19 0.04243 0.00001 0.00028 -0.00011 0.00017 0.04260 D20 -0.00705 -0.00000 -0.00007 -0.00002 -0.00009 -0.00714 D21 -3.12220 -0.00000 -0.00018 -0.00002 -0.00020 -3.12240 D22 0.00371 -0.00000 0.00017 0.00005 0.00021 0.00393 D23 -3.13521 0.00000 -0.00023 0.00001 -0.00022 -3.13543 D24 0.00519 0.00000 0.00001 -0.00018 -0.00018 0.00502 D25 -3.14120 -0.00000 0.00002 -0.00005 -0.00003 -3.14124 D26 0.00768 0.00000 -0.00010 0.00013 0.00003 0.00771 D27 -3.14133 -0.00000 -0.00008 -0.00003 -0.00011 -3.14145 D28 -0.00815 -0.00000 0.00006 0.00004 0.00010 -0.00805 D29 3.13835 -0.00000 0.00004 -0.00009 -0.00005 3.13830 D30 -0.92377 -0.00000 0.00048 -0.00041 0.00007 -0.92370 D31 1.24442 -0.00000 0.00063 -0.00045 0.00018 1.24460 D32 -2.99027 -0.00000 0.00057 -0.00044 0.00012 -2.99014 D33 -2.99450 0.00000 0.00039 -0.00032 0.00007 -2.99444 D34 -0.82631 0.00000 0.00054 -0.00037 0.00017 -0.82614 D35 1.22219 0.00000 0.00047 -0.00036 0.00012 1.22231 D36 1.17273 -0.00000 0.00046 -0.00038 0.00008 1.17280 D37 -2.94227 -0.00000 0.00060 -0.00042 0.00018 -2.94208 D38 -0.89377 -0.00000 0.00054 -0.00042 0.00012 -0.89364 D39 1.16627 0.00000 -0.00025 0.00024 -0.00001 1.16626 D40 -0.91827 0.00000 -0.00027 0.00023 -0.00004 -0.91831 D41 -3.01921 0.00000 -0.00025 0.00020 -0.00005 -3.01926 D42 -3.06549 -0.00000 -0.00018 0.00017 -0.00001 -3.06550 D43 1.13316 -0.00000 -0.00021 0.00016 -0.00005 1.13312 D44 -0.96778 -0.00000 -0.00018 0.00014 -0.00005 -0.96783 D45 -0.95925 0.00000 -0.00014 0.00017 0.00003 -0.95922 D46 -3.04379 0.00000 -0.00017 0.00016 -0.00000 -3.04379 D47 1.13846 0.00000 -0.00015 0.00014 -0.00001 1.13845 D48 -3.09545 0.00000 -0.00012 0.00010 -0.00002 -3.09547 D49 0.05039 0.00000 -0.00032 0.00018 -0.00014 0.05025 D50 1.12704 0.00000 -0.00012 0.00011 -0.00001 1.12704 D51 -2.01030 0.00000 -0.00033 0.00020 -0.00012 -2.01043 D52 -0.98575 -0.00000 -0.00017 0.00010 -0.00007 -0.98582 D53 2.16009 -0.00000 -0.00038 0.00019 -0.00019 2.15990 D54 1.12590 0.00000 -0.00000 0.00024 0.00024 1.12613 D55 -0.97671 0.00000 0.00006 0.00022 0.00028 -0.97643 D56 -3.06552 0.00000 0.00004 0.00024 0.00028 -3.06524 D57 -1.06993 0.00000 -0.00014 0.00027 0.00013 -1.06979 D58 3.11065 0.00000 -0.00008 0.00026 0.00018 3.11083 D59 1.02185 0.00000 -0.00010 0.00028 0.00018 1.02202 D60 -3.11810 -0.00000 0.00003 0.00021 0.00024 -3.11786 D61 1.06248 0.00000 0.00009 0.00020 0.00028 1.06276 D62 -1.02633 0.00000 0.00006 0.00022 0.00028 -1.02604 D63 1.92252 0.00000 0.00068 -0.00037 0.00031 1.92283 D64 -1.24730 0.00000 0.00080 -0.00037 0.00043 -1.24687 D65 -2.18077 -0.00000 0.00073 -0.00038 0.00035 -2.18042 D66 0.93260 -0.00000 0.00085 -0.00038 0.00047 0.93307 D67 -0.11560 0.00000 0.00060 -0.00032 0.00028 -0.11532 D68 2.99777 0.00000 0.00072 -0.00032 0.00040 2.99817 D69 -0.00142 -0.00000 -0.00015 0.00002 -0.00013 -0.00155 D70 3.14105 -0.00000 -0.00018 0.00004 -0.00014 3.14091 D71 3.13610 -0.00000 0.00005 -0.00006 -0.00001 3.13608 D72 -0.00462 -0.00000 0.00001 -0.00004 -0.00003 -0.00465 D73 3.14139 0.00000 0.00016 -0.00004 0.00012 3.14151 D74 0.00815 0.00000 0.00017 -0.00005 0.00012 0.00827 D75 0.00377 0.00000 -0.00004 0.00004 0.00001 0.00378 D76 -3.12947 0.00000 -0.00002 0.00003 0.00001 -3.12946 D77 -3.13864 -0.00000 -0.00003 0.00004 0.00000 -3.13864 D78 0.00299 -0.00000 -0.00004 0.00003 -0.00001 0.00297 D79 0.00209 0.00000 0.00000 0.00001 0.00002 0.00211 D80 -3.13946 0.00000 -0.00000 0.00000 0.00000 -3.13946 D81 -0.00053 -0.00000 0.00004 -0.00002 0.00002 -0.00051 D82 -3.14083 0.00000 -0.00001 0.00000 -0.00001 -3.14084 D83 3.13255 0.00000 0.00003 -0.00001 0.00002 3.13257 D84 -0.00775 0.00000 -0.00002 0.00001 -0.00001 -0.00776 D85 0.00136 0.00000 -0.00018 -0.00005 -0.00023 0.00113 D86 -3.13705 -0.00000 -0.00082 -0.00010 -0.00092 -3.13798 D87 3.14006 -0.00000 0.00025 -0.00001 0.00024 3.14029 D88 0.00165 -0.00000 -0.00039 -0.00007 -0.00046 0.00119 D89 -3.06208 -0.00000 -0.00645 -0.00025 -0.00670 -3.06878 D90 0.07991 -0.00000 -0.00639 -0.00026 -0.00666 0.07325 D91 0.08252 -0.00000 -0.00690 -0.00029 -0.00718 0.07534 D92 -3.05868 -0.00000 -0.00684 -0.00030 -0.00714 -3.06582 D93 -3.14151 -0.00000 0.00003 -0.00002 0.00001 -3.14149 D94 0.00149 0.00000 0.00001 0.00001 0.00002 0.00151 D95 0.00005 -0.00000 0.00004 -0.00001 0.00003 0.00008 D96 -3.14014 0.00000 0.00001 0.00002 0.00003 -3.14010 D97 3.14077 0.00000 -0.00005 0.00002 -0.00003 3.14074 D98 -0.00224 -0.00000 -0.00003 -0.00001 -0.00003 -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 0.00996 -0.00000 -0.00077 -0.00008 -0.00084 0.00912 D103 0.00359 -0.00000 -0.00037 -0.00002 -0.00039 0.00320 D104 -3.13202 -0.00000 -0.00082 -0.00006 -0.00089 -3.13291 D105 3.13839 0.00000 0.00024 0.00004 0.00028 3.13867 D106 -0.00142 0.00000 0.00019 0.00002 0.00021 -0.00121 D107 -0.00282 0.00000 0.00030 0.00002 0.00032 -0.00250 D108 3.14056 0.00000 0.00024 0.00000 0.00025 3.14080 D109 -0.00191 0.00000 0.00020 0.00000 0.00020 -0.00171 D110 -3.14063 -0.00000 -0.00005 -0.00001 -0.00005 -3.14068 D111 3.13380 0.00000 0.00064 0.00005 0.00069 3.13449 D112 -0.00492 0.00000 0.00039 0.00004 0.00043 -0.00448 D113 0.00038 -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 0.00001 0.00007 -0.00053 D118 -3.14109 -0.00000 -0.00007 -0.00000 -0.00007 -3.14116 D119 3.13813 0.00000 0.00031 0.00002 0.00032 3.13846 D120 -0.00236 -0.00000 0.00018 0.00001 0.00019 -0.00217 D121 0.00135 0.00000 -0.00014 -0.00000 -0.00014 0.00121 D122 -3.14134 0.00000 -0.00001 0.00001 -0.00000 -3.14134 D123 -3.14135 0.00000 -0.00007 0.00000 -0.00007 -3.14141 D124 -0.00085 0.00000 0.00006 0.00001 0.00007 -0.00078 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.024800 0.000006 NO RMS Displacement 0.003729 0.000004 NO Predicted change in Energy=-6.833391D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750999 -1.698920 2.568993 2 9 0 -3.565071 -1.125224 1.733544 3 9 0 -6.998564 -1.097279 -1.439812 4 8 0 -0.862986 0.285282 -1.252782 5 7 0 -2.131334 2.034452 0.728965 6 7 0 1.549650 -1.021791 0.232912 7 7 0 -1.827372 2.735493 -0.383441 8 7 0 -3.507494 3.735307 0.735451 9 7 0 8.650087 0.932733 -1.676206 10 6 0 -1.553878 -0.210580 -0.135106 11 6 0 -0.885143 -1.562341 0.263368 12 6 0 -1.431894 0.801826 1.026591 13 6 0 -3.029183 -0.454214 -0.474926 14 6 0 -0.803708 -2.513907 -0.931427 15 6 0 0.478828 -1.382265 0.872584 16 6 0 -3.962415 -0.895513 0.463571 17 6 0 -3.506404 -0.243169 -1.770017 18 6 0 2.650410 -0.967236 1.057515 19 6 0 -5.297325 -1.118943 0.171407 20 6 0 -4.837669 -0.453862 -2.114507 21 6 0 -3.134539 2.640939 1.379759 22 6 0 2.402667 -1.303055 2.365486 23 6 0 -5.712042 -0.888703 -1.131415 24 6 0 3.946063 -0.567080 0.491160 25 6 0 -2.682481 3.743584 -0.336327 26 6 0 5.120989 -0.574729 1.257620 27 6 0 4.018183 -0.165055 -0.850364 28 6 0 6.331129 -0.189927 0.706206 29 6 0 5.223413 0.221389 -1.413550 30 6 0 6.389163 0.211712 -0.636167 31 6 0 7.635488 0.609099 -1.209732 32 1 0 -1.527207 -2.008993 1.028785 33 1 0 -0.374421 1.032039 1.180068 34 1 0 -1.849159 0.401375 1.950472 35 1 0 -0.148531 -2.101283 -1.700045 36 1 0 -1.794905 -2.676211 -1.362536 37 1 0 -0.404216 -3.480339 -0.613403 38 1 0 -1.062394 1.239334 -1.313787 39 1 0 -2.799560 0.088945 -2.522000 40 1 0 -5.984975 -1.460238 0.935925 41 1 0 -5.195686 -0.286976 -3.124100 42 1 0 -3.548551 2.261116 2.303530 43 1 0 3.085428 -1.336569 3.202494 44 1 0 -2.702004 4.507221 -1.101865 45 1 0 5.097438 -0.888573 2.295880 46 1 0 3.110745 -0.159582 -1.443561 47 1 0 7.233798 -0.200381 1.307605 48 1 0 5.268232 0.531911 -2.452040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433460 0.000000 3 F 8.745754 4.675450 0.000000 4 O 4.598693 4.267193 6.292199 0.000000 5 N 5.062768 3.612248 6.180716 2.931830 0.000000 6 N 2.560004 5.331320 8.710664 3.120343 4.810025 7 N 5.918521 4.733536 6.522828 2.772964 1.349555 8 N 7.143352 4.962285 6.346119 4.780081 2.187868 9 N 9.345742 12.848022 15.781543 9.544477 11.101246 10 C 3.852242 2.893669 5.668606 1.404426 2.473913 11 C 2.830464 3.087799 6.363255 2.390170 3.834931 12 C 3.660295 2.960363 6.377896 2.405414 1.448160 13 C 5.010441 2.369551 4.135278 2.417503 2.906707 14 C 3.915898 4.081131 6.375070 2.818198 5.020664 15 C 1.747041 4.142517 7.831971 3.016348 4.302038 16 C 5.224418 1.350363 3.589119 3.734515 3.465255 17 C 6.250736 3.613364 3.610224 2.744896 3.650108 18 C 2.535289 6.254133 9.967760 4.387508 5.655365 19 C 6.532000 2.332598 2.343226 4.864518 4.503140 20 C 7.397199 4.108251 2.353436 4.133644 4.647719 21 C 5.945256 3.807165 6.070826 4.199922 1.340813 22 C 1.710594 6.003739 10.144248 5.126321 5.862963 23 C 7.491353 3.587954 1.339310 4.990623 4.982702 24 C 3.975787 7.633622 11.126303 5.186020 6.615080 25 C 7.060490 5.363639 6.578769 4.013765 2.087999 26 C 4.698969 8.716490 12.427097 6.545968 7.725509 27 C 4.971844 8.068720 11.071819 4.918389 6.719276 28 C 6.073293 9.993247 13.531792 7.471195 8.749953 29 C 6.288936 9.431597 12.292936 6.088857 7.872094 30 C 6.761099 10.319385 13.475553 7.278688 8.819571 31 C 8.185469 11.709965 14.734997 8.504750 10.058877 32 H 2.767420 2.330369 6.071320 3.303095 4.099306 33 H 3.264020 3.891062 7.434852 2.591351 2.072455 34 H 3.399210 2.306928 6.344790 3.353632 2.058797 35 H 4.381294 4.941151 6.928108 2.531043 5.189981 36 H 4.784731 3.889056 5.438479 3.106599 5.165066 37 H 3.825653 4.587562 7.060265 3.846970 5.932774 38 H 5.195932 4.597907 6.380732 0.976576 2.438786 39 H 6.459190 4.491087 4.495541 2.323742 3.847115 40 H 6.935216 2.569895 2.608300 5.837127 5.206365 41 H 8.352722 5.192136 2.596880 4.754114 5.442921 42 H 5.851366 3.434014 6.098689 4.874785 2.130524 43 H 2.445849 6.814075 11.103834 6.170077 6.685562 44 H 7.994662 6.364658 7.070011 4.607552 3.129247 45 H 4.429761 8.683967 12.661445 7.035452 7.953266 46 H 4.902913 7.456070 10.152704 4.003103 6.083835 47 H 6.772252 10.846766 14.522838 8.505842 9.645465 48 H 7.112860 9.914255 12.415842 6.252270 8.193290 6 7 8 9 10 6 N 0.000000 7 N 5.089337 0.000000 8 N 6.961123 2.252634 0.000000 9 N 7.607962 10.709730 12.707372 0.000000 10 C 3.228837 2.969144 4.488264 10.382825 0.000000 11 C 2.494262 4.447194 5.929980 10.045295 1.559886 12 C 3.584008 2.425626 3.605301 10.438802 1.545764 13 C 4.667857 3.409831 4.387013 11.822522 1.533414 14 C 3.019999 5.376279 7.010108 10.090008 2.549941 15 C 1.298376 4.883860 6.488383 8.867074 2.553464 16 C 5.518334 4.296515 4.661048 12.922706 2.574606 17 C 5.493784 3.689738 4.701664 12.213591 2.546832 18 C 1.376452 5.986409 7.754832 6.861431 4.435190 19 C 6.847941 5.215852 5.204362 14.218064 3.864256 20 C 6.828673 4.714920 5.238394 13.565925 3.841940 21 C 6.055781 2.196930 1.323582 12.293669 3.595061 22 C 2.314005 6.462175 7.935497 7.769444 4.806320 23 C 7.389944 5.365158 5.452218 14.487414 4.329297 24 C 2.452804 6.708537 8.609630 5.392101 5.546950 25 C 6.398731 1.322754 1.352562 11.752585 4.116995 26 C 3.742239 7.869585 9.659182 4.830560 6.828334 27 C 2.828628 6.542301 8.623425 4.831324 5.617965 28 C 4.876325 8.735363 10.592773 3.509105 7.929790 29 C 4.213415 7.556150 9.653733 3.509572 6.910332 30 C 5.069291 8.599116 10.594380 2.591009 7.970025 31 C 6.463625 9.733963 11.735543 1.162647 9.288226 32 H 3.327917 4.959297 6.083138 10.933803 2.142345 33 H 2.969406 2.730821 4.161909 9.466251 2.159838 34 H 4.065380 3.300868 3.916817 11.120669 2.193470 35 H 2.790242 5.286431 7.161010 9.307067 2.828214 36 H 4.058154 5.499657 6.960035 11.055348 2.764781 37 H 3.252430 6.380817 7.969648 10.128433 3.498830 38 H 3.785200 1.920736 4.050651 9.724075 1.932122 39 H 5.266773 3.538757 4.940457 11.511809 2.709003 40 H 7.580042 6.052317 5.759495 15.057707 4.726877 41 H 7.570274 5.290754 5.824508 13.974603 4.711973 42 H 6.407541 3.226035 2.152625 12.899986 4.004365 43 H 3.357992 7.319578 8.676223 7.740599 5.824996 44 H 7.101279 2.102412 2.149511 11.915401 4.950804 45 H 4.106139 8.262300 9.892424 5.631690 7.114026 46 H 2.447648 5.821539 7.982440 5.650804 4.844932 47 H 5.842877 9.673871 11.453923 3.491840 8.905322 48 H 4.842603 7.712488 9.870928 3.492781 7.242973 11 12 13 14 15 11 C 0.000000 12 C 2.543763 0.000000 13 C 2.523872 2.526563 0.000000 14 C 1.529590 3.901607 3.066507 0.000000 15 C 1.504656 2.905999 3.870814 2.485954 0.000000 16 C 3.155050 3.098627 1.395150 3.813482 4.486520 17 C 3.570137 3.635468 1.396259 3.628229 4.915583 18 C 3.672187 4.449241 5.905027 4.275397 2.218607 19 C 4.435359 4.400256 2.450323 4.832676 5.824512 20 C 4.743993 4.800266 2.441075 4.681485 6.168451 21 C 4.896292 2.531021 3.609838 6.111202 5.431374 22 C 3.910988 4.574606 6.188172 4.755696 2.436430 23 C 5.069335 5.082769 2.795978 5.174265 6.525832 24 C 4.937913 5.575214 7.042735 5.326745 3.582140 25 C 5.634083 3.474975 4.214370 6.560497 6.142448 26 C 6.167458 6.699892 8.333159 6.607146 4.727581 27 C 5.218756 5.844754 7.063280 5.364169 4.120337 28 C 7.358955 7.832672 9.438239 7.680406 5.974845 29 C 6.580897 7.112264 8.333233 6.636300 5.505379 30 C 7.541350 8.017602 9.443235 7.697635 6.304693 31 C 8.915511 9.341076 10.742708 9.002814 7.714878 32 H 1.094352 2.812435 2.633328 2.149609 2.107455 33 H 2.798568 1.093070 3.463482 4.149269 2.579039 34 H 2.762576 1.089966 2.829672 4.230505 3.124538 35 H 2.165190 4.184448 3.537217 1.091004 2.743900 36 H 2.170700 4.235144 2.692316 1.093009 3.440919 37 H 2.163038 4.699216 4.008373 1.093034 2.718426 38 H 3.219971 2.409421 2.727645 3.781526 3.745445 39 H 3.761649 3.869264 2.130318 3.645296 4.943226 40 H 5.145001 5.084850 3.426265 5.607383 6.464583 41 H 5.628701 5.707877 3.426343 5.390409 7.026610 42 H 5.086730 2.870598 3.919512 6.387483 5.616192 43 H 4.945187 5.451007 7.189606 5.796620 3.496417 44 H 6.481082 4.457966 5.011580 7.275219 6.978695 45 H 6.354238 6.862996 8.596976 6.919592 4.858092 46 H 4.566011 5.259423 6.222842 4.596528 3.713013 47 H 8.298347 8.727978 10.419722 8.658358 6.871368 48 H 7.044385 7.554165 8.586530 6.961159 6.136414 16 17 18 19 20 16 C 0.000000 17 C 2.371163 0.000000 18 C 6.639832 6.813631 0.000000 19 C 1.384654 2.782716 7.998419 0.000000 20 C 2.758189 1.391162 8.148412 2.424669 0.000000 21 C 3.745834 4.286893 6.825570 4.502718 4.968736 22 C 6.655648 7.289916 1.372931 8.008606 8.556514 23 C 2.367534 2.385239 8.644547 1.386487 1.385671 24 C 7.915343 7.794684 1.469557 9.265367 9.162765 25 C 4.878452 4.316077 7.250817 5.544310 5.042353 26 C 9.123686 9.149231 2.509554 10.488913 10.514786 27 C 8.120956 7.580981 2.480786 9.419799 8.950284 28 C 10.320551 10.144535 3.778269 11.677758 11.522506 29 C 9.441953 8.749433 3.760231 10.723549 10.108050 30 C 10.468550 9.970696 4.270451 11.789692 11.343291 31 C 11.814193 11.188478 5.698793 13.120646 12.551022 32 H 2.736702 3.855988 4.305644 3.967502 4.822642 33 H 4.135520 4.487591 3.627909 5.466178 5.743057 34 H 2.891132 4.123583 4.787127 4.167288 5.117292 35 H 4.547617 3.838332 4.089533 5.565735 4.987363 36 H 3.347185 3.002493 5.342104 4.128561 3.842227 37 H 4.527910 4.630399 4.293995 5.489502 5.573902 38 H 4.015805 2.894675 4.927163 5.069705 4.214353 39 H 3.351868 1.084162 6.605347 3.866816 2.148158 40 H 2.152389 3.866095 8.650301 1.083435 3.410899 41 H 3.842220 2.165441 8.916832 3.400422 1.084115 42 H 3.677097 4.781945 7.099431 4.362219 5.343405 43 H 7.574188 8.329084 2.219590 8.916580 9.582543 44 H 5.764440 4.864124 7.954932 6.325397 5.495349 45 H 9.243286 9.538037 2.743662 10.612142 10.878733 46 H 7.362631 6.625724 2.668257 8.615343 7.982108 47 H 11.249479 11.172534 4.653821 12.616011 12.549718 48 H 9.784843 8.835165 4.627895 11.010849 10.159474 21 22 23 24 25 21 C 0.000000 22 C 6.869309 0.000000 23 C 5.040623 8.845819 0.000000 24 C 7.824061 2.537090 9.798733 0.000000 25 C 2.089290 7.656833 5.591823 7.950104 0.000000 26 C 8.860541 3.024417 11.097776 1.402844 9.059947 27 C 8.000530 3.774470 9.761144 1.402323 7.774354 28 C 9.902846 4.407389 12.202586 2.424259 9.889618 29 C 9.138499 4.955971 10.995275 2.425124 8.721778 30 C 10.033245 5.215035 12.161223 2.801093 9.739545 31 C 11.261764 6.619738 13.431534 4.229455 10.818887 32 H 4.932400 4.210586 4.840904 5.685494 6.024145 33 H 3.201045 3.817080 6.125552 4.658150 3.870280 34 H 2.644535 4.599494 5.107268 6.054097 4.134517 35 H 6.394537 4.865627 5.722442 4.890896 6.514837 36 H 6.130815 5.779561 4.311909 6.390879 6.561606 37 H 6.992668 4.636048 5.929412 5.350894 7.579731 38 H 3.676067 5.657512 5.116739 5.621886 3.138690 39 H 4.674249 7.272437 3.372250 7.417070 4.259961 40 H 5.014142 8.510046 2.162184 9.981035 6.293239 41 H 5.753761 9.428836 2.144643 9.834640 5.507568 42 H 1.081214 6.937157 5.138180 8.212954 3.149068 43 H 7.604665 1.080679 9.817271 2.946886 8.461677 44 H 3.135052 8.475819 6.178770 8.513698 1.081467 45 H 9.003454 2.727348 11.339806 2.164726 9.429343 46 H 7.403893 4.039523 8.858364 2.146382 7.072633 47 H 10.750847 5.067033 13.191564 3.407382 10.797683 48 H 9.472974 5.898060 11.150274 3.408568 8.832039 26 27 28 29 30 26 C 0.000000 27 C 2.414045 0.000000 28 C 1.384402 2.788055 0.000000 29 C 2.789166 1.385315 2.426847 0.000000 30 C 2.411055 2.410266 1.402373 1.401211 0.000000 31 C 3.716448 3.716633 2.451656 2.451524 1.428362 32 H 6.804998 6.138620 8.072578 7.517345 8.388833 33 H 5.726015 4.985043 6.832434 6.222520 7.051079 34 H 7.072184 6.526195 8.295477 7.833920 8.636933 35 H 6.232656 4.672520 7.171425 5.859579 7.015927 36 H 7.688370 6.352969 8.746070 7.593120 8.709000 37 H 6.516992 5.532167 7.611377 6.783306 7.731867 38 H 6.938097 5.291439 7.796624 6.368480 7.552541 39 H 8.801198 7.024279 9.688579 8.100265 9.381048 40 H 11.145853 10.243607 12.383573 11.574793 12.585157 41 H 11.212318 9.491055 12.146940 10.570811 11.859479 42 H 9.181332 8.549199 10.303743 9.742921 10.564091 43 H 2.916580 4.320663 4.252154 5.320345 5.295957 44 H 9.622505 8.188671 10.340687 9.015416 10.065664 45 H 1.084913 3.403986 2.130062 3.873985 3.387637 46 H 3.392611 1.084139 3.872118 2.146953 3.396730 47 H 2.146298 3.872758 1.084712 3.409431 2.159046 48 H 3.874005 2.147964 3.409593 1.084847 2.157871 31 32 33 34 35 31 C 0.000000 32 H 9.788787 0.000000 33 H 8.369508 3.255714 0.000000 34 H 9.999428 2.600583 1.779356 0.000000 35 H 8.256969 3.058722 4.261899 4.741487 0.000000 36 H 9.987438 2.497050 4.715265 4.522223 1.776232 37 H 9.039688 2.474419 4.855819 4.871243 1.774250 38 H 8.721306 4.031789 2.595301 3.460716 3.484833 39 H 10.530092 4.316050 4.525044 4.582998 3.535627 40 H 13.942848 4.492376 6.144051 4.647567 6.436097 41 H 13.004107 5.802546 6.596231 6.117545 5.549181 42 H 11.838703 4.893325 3.584396 2.543859 6.827830 43 H 6.629963 5.143303 4.655219 5.379419 5.922682 44 H 11.048562 6.955635 4.764635 5.186721 7.109878 45 H 4.579742 6.837163 5.905508 7.073788 6.705093 46 H 4.595525 5.571662 4.522142 6.036122 3.802482 47 H 2.674621 8.950085 7.708445 9.125540 8.195009 48 H 2.674545 8.046759 6.729180 8.369970 6.069640 36 37 38 39 40 36 H 0.000000 37 H 1.772523 0.000000 38 H 3.983772 4.816539 0.000000 39 H 3.162242 4.703211 2.408510 0.000000 40 H 4.931348 6.134010 6.048197 4.950159 0.000000 41 H 4.514074 6.281668 4.763503 2.499053 4.299224 42 H 6.394725 7.166563 4.506661 5.344628 4.653491 43 H 6.815555 5.597716 6.651052 8.332766 9.350124 44 H 7.245169 8.325836 3.662283 4.641925 7.109223 45 H 8.005252 6.741615 7.449913 9.302154 11.180167 46 H 5.514108 4.906275 4.403282 6.013027 9.491352 47 H 9.735341 8.531568 8.818802 10.743269 13.283874 48 H 7.833707 7.187169 6.470927 8.080246 11.919799 41 42 43 44 45 41 H 0.000000 42 H 6.218118 0.000000 43 H 10.473981 7.600075 0.000000 44 H 5.769941 4.166335 9.282874 0.000000 45 H 11.648455 9.201832 2.251851 10.074252 0.000000 46 H 8.475685 8.015403 4.792887 7.462162 4.296719 47 H 13.196196 11.104498 4.700053 11.255541 2.452413 48 H 10.517406 10.165690 6.342681 9.008369 4.958799 46 47 48 46 H 0.000000 47 H 4.956828 0.000000 48 H 2.479908 4.305186 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757773 0.0624483 0.0596393 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7103887062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= 0.000031 -0.000193 0.000053 Rot= 1.000000 -0.000136 -0.000013 0.000017 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 3.33D-15 for 2626. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3527 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2626. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3527 229. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75085435 A.U. after 7 cycles NFock= 7 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 0.000000431 -0.000009554 0.000001149 2 9 -0.000002961 -0.000002789 -0.000001249 3 9 0.000023605 0.000003954 0.000008780 4 8 0.000024226 0.000002948 0.000007218 5 7 0.000034703 -0.000015488 -0.000012265 6 7 0.000009385 0.000005981 -0.000019275 7 7 0.000030526 0.000006341 0.000009329 8 7 -0.000005023 0.000010127 0.000020497 9 7 0.000015190 0.000007899 -0.000018600 10 6 -0.000014692 0.000014255 -0.000007937 11 6 -0.000003369 -0.000025259 -0.000002763 12 6 -0.000010620 0.000007607 0.000024155 13 6 0.000002256 0.000004331 -0.000006833 14 6 0.000004660 -0.000008388 -0.000012657 15 6 -0.000008570 0.000002424 0.000016495 16 6 -0.000031130 -0.000007486 0.000001421 17 6 -0.000005531 -0.000001606 -0.000003288 18 6 -0.000018657 -0.000017276 -0.000004887 19 6 0.000042258 -0.000000739 0.000034227 20 6 0.000004193 0.000004501 0.000005951 21 6 -0.000025242 0.000009244 0.000001570 22 6 0.000010154 0.000007991 0.000000761 23 6 -0.000037029 0.000002804 -0.000034070 24 6 0.000010014 0.000002967 0.000007521 25 6 -0.000029372 -0.000019255 0.000011778 26 6 0.000005989 -0.000006167 0.000013786 27 6 0.000002386 0.000009898 -0.000032949 28 6 0.000013336 -0.000005097 0.000018479 29 6 -0.000012254 0.000001198 -0.000005946 30 6 0.000001423 0.000006400 -0.000025511 31 6 -0.000027358 -0.000009009 0.000035806 32 1 0.000001432 0.000009185 -0.000006828 33 1 0.000000204 -0.000007518 -0.000005517 34 1 0.000005674 0.000006091 -0.000004470 35 1 0.000002184 0.000003151 -0.000004372 36 1 0.000006456 0.000005067 0.000001379 37 1 -0.000004292 0.000005485 -0.000001277 38 1 -0.000017306 -0.000005447 -0.000000043 39 1 0.000000623 0.000003781 0.000001255 40 1 -0.000008526 -0.000002246 -0.000004030 41 1 -0.000004010 0.000003314 -0.000002601 42 1 0.000007999 0.000000152 0.000002108 43 1 0.000000941 -0.000007048 -0.000002163 44 1 0.000004545 -0.000002341 0.000006124 45 1 -0.000000490 0.000002223 -0.000009238 46 1 0.000003888 0.000001669 0.000003505 47 1 0.000000050 -0.000001563 -0.000001875 48 1 -0.000002297 0.000003285 -0.000002649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042258 RMS 0.000012995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025267 RMS 0.000006988 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= -1.01D-07 DEPred=-6.83D-08 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.41D-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 --- 0.00017 0.00225 0.00365 0.00481 0.00672 Eigenvalues --- 0.00812 0.00995 0.01300 0.01412 0.01522 Eigenvalues --- 0.01744 0.01799 0.01918 0.01995 0.02062 Eigenvalues --- 0.02073 0.02135 0.02141 0.02176 0.02180 Eigenvalues --- 0.02182 0.02187 0.02206 0.02212 0.02216 Eigenvalues --- 0.02238 0.02247 0.02271 0.02278 0.02286 Eigenvalues --- 0.02410 0.02476 0.02520 0.02912 0.03271 Eigenvalues --- 0.03914 0.04837 0.04948 0.05117 0.05496 Eigenvalues --- 0.05627 0.05696 0.05901 0.05924 0.06455 Eigenvalues --- 0.06846 0.08084 0.08995 0.09415 0.12785 Eigenvalues --- 0.14719 0.15771 0.15965 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16009 Eigenvalues --- 0.16061 0.16124 0.16258 0.16485 0.17130 Eigenvalues --- 0.17880 0.18913 0.21076 0.21994 0.22219 Eigenvalues --- 0.22629 0.22990 0.23489 0.23948 0.24073 Eigenvalues --- 0.24360 0.24757 0.24952 0.24988 0.25013 Eigenvalues --- 0.25167 0.25371 0.25622 0.26102 0.26287 Eigenvalues --- 0.27745 0.28354 0.29098 0.29573 0.30521 Eigenvalues --- 0.32080 0.33165 0.33783 0.34440 0.34478 Eigenvalues --- 0.34508 0.34647 0.34791 0.35023 0.35211 Eigenvalues --- 0.35404 0.35408 0.35481 0.35484 0.35550 Eigenvalues --- 0.35618 0.35649 0.35842 0.35919 0.36035 Eigenvalues --- 0.37468 0.41527 0.41735 0.42406 0.42914 Eigenvalues --- 0.43158 0.43637 0.45275 0.45545 0.46437 Eigenvalues --- 0.46787 0.46937 0.47478 0.47638 0.47801 Eigenvalues --- 0.48479 0.48676 0.49028 0.51651 0.52668 Eigenvalues --- 0.53798 0.54116 0.56824 0.59202 0.61929 Eigenvalues --- 0.63604 0.70641 1.28730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.99711221D-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: 2.22495 -0.66575 -0.55920 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00614516 RMS(Int)= 0.00001798 Iteration 2 RMS(Cart)= 0.00002996 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30143 0.00000 -0.00023 0.00009 -0.00013 3.30129 R2 3.23255 0.00000 0.00001 -0.00001 -0.00000 3.23255 R3 2.55182 -0.00000 -0.00005 0.00002 -0.00003 2.55179 R4 2.53093 -0.00003 0.00007 -0.00005 0.00002 2.53095 R5 2.65398 -0.00000 0.00008 -0.00004 0.00004 2.65402 R6 1.84546 -0.00000 0.00004 -0.00001 0.00003 1.84549 R7 2.55029 -0.00001 0.00006 -0.00003 0.00003 2.55032 R8 2.73663 -0.00001 0.00003 -0.00001 0.00002 2.73665 R9 2.53377 0.00002 -0.00005 0.00004 -0.00002 2.53375 R10 2.45358 0.00001 0.00001 -0.00000 0.00001 2.45358 R11 2.60112 -0.00000 -0.00003 0.00002 -0.00001 2.60111 R12 2.49964 0.00001 0.00002 -0.00000 0.00002 2.49966 R13 2.50121 -0.00001 0.00001 -0.00001 0.00000 2.50121 R14 2.55597 0.00000 -0.00007 0.00003 -0.00005 2.55593 R15 2.19708 0.00002 -0.00002 0.00002 -0.00001 2.19708 R16 2.94776 0.00001 -0.00011 0.00007 -0.00004 2.94772 R17 2.92107 0.00002 -0.00001 0.00003 0.00002 2.92109 R18 2.89773 0.00001 0.00005 -0.00000 0.00005 2.89778 R19 2.89051 0.00000 0.00003 -0.00001 0.00002 2.89053 R20 2.84339 0.00000 0.00002 -0.00000 0.00002 2.84340 R21 2.06803 -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 0.00007 -0.00001 0.00006 2.63651 R25 2.63855 0.00001 -0.00008 0.00003 -0.00005 2.63850 R26 2.06170 0.00000 -0.00001 0.00001 -0.00001 2.06169 R27 2.06549 -0.00001 0.00002 -0.00002 -0.00000 2.06549 R28 2.06554 -0.00000 0.00000 -0.00001 -0.00001 2.06553 R29 2.61662 -0.00002 0.00000 -0.00002 -0.00002 2.61659 R30 2.62892 -0.00000 0.00005 -0.00002 0.00003 2.62895 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59446 0.00000 0.00004 -0.00001 0.00003 2.59450 R33 2.77706 0.00001 0.00006 0.00001 0.00007 2.77713 R34 2.62008 0.00003 -0.00001 0.00003 0.00002 2.62010 R35 2.04739 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61854 -0.00000 -0.00006 0.00002 -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 -0.00003 2.04215 R40 2.65099 0.00001 0.00003 0.00001 0.00004 2.65103 R41 2.65001 0.00002 -0.00000 0.00003 0.00003 2.65003 R42 2.04368 -0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61614 -0.00000 -0.00005 0.00001 -0.00004 2.61610 R44 2.05019 -0.00001 0.00003 -0.00002 0.00001 2.05019 R45 2.61787 -0.00001 0.00001 -0.00002 -0.00000 2.61786 R46 2.04873 -0.00001 -0.00001 -0.00001 -0.00002 2.04870 R47 2.65010 0.00002 0.00000 0.00002 0.00002 2.65012 R48 2.04981 -0.00000 0.00001 -0.00001 0.00000 2.04981 R49 2.64790 0.00001 -0.00005 0.00002 -0.00003 2.64788 R50 2.05006 0.00000 0.00001 -0.00000 0.00001 2.05007 R51 2.69921 -0.00002 0.00002 -0.00003 -0.00001 2.69920 A1 1.56375 -0.00000 0.00004 -0.00002 0.00001 1.56377 A2 1.86941 -0.00002 0.00000 -0.00006 -0.00006 1.86934 A3 2.09760 0.00001 -0.00007 0.00009 0.00002 2.09762 A4 1.91095 0.00000 -0.00000 -0.00001 -0.00002 1.91094 A5 2.27395 -0.00001 0.00006 -0.00006 0.00000 2.27395 A6 1.95563 -0.00001 0.00003 -0.00000 0.00002 1.95565 A7 1.79356 -0.00001 -0.00001 0.00001 0.00000 1.79356 A8 1.79151 -0.00001 0.00005 -0.00003 0.00002 1.79153 A9 1.87377 0.00000 -0.00003 -0.00001 -0.00004 1.87372 A10 1.90501 -0.00000 0.00000 0.00000 0.00001 1.90501 A11 1.93160 -0.00000 -0.00001 0.00002 0.00000 1.93161 A12 1.91958 -0.00001 0.00011 -0.00007 0.00004 1.91962 A13 1.90857 0.00000 0.00005 -0.00002 0.00003 1.90860 A14 1.92467 0.00001 -0.00011 0.00008 -0.00004 1.92463 A15 1.94163 0.00001 -0.00009 0.00006 -0.00002 1.94160 A16 1.96963 -0.00001 0.00011 -0.00006 0.00006 1.96968 A17 1.85545 -0.00001 0.00010 -0.00007 0.00003 1.85548 A18 1.92033 -0.00001 0.00013 -0.00007 0.00006 1.92039 A19 1.90040 0.00000 -0.00009 0.00007 -0.00002 1.90038 A20 1.87288 0.00001 -0.00018 0.00007 -0.00011 1.87277 A21 1.94433 0.00000 0.00006 0.00002 0.00008 1.94440 A22 1.89320 0.00000 -0.00002 0.00003 0.00001 1.89321 A23 1.87761 -0.00000 -0.00003 -0.00001 -0.00004 1.87757 A24 1.89632 -0.00001 0.00007 -0.00005 0.00001 1.89634 A25 1.94570 0.00000 -0.00007 0.00002 -0.00005 1.94565 A26 1.90575 0.00000 -0.00000 0.00000 -0.00000 1.90574 A27 2.14688 0.00001 -0.00012 0.00005 -0.00007 2.14682 A28 2.10641 -0.00001 0.00006 -0.00003 0.00003 2.10645 A29 2.02988 -0.00000 0.00006 -0.00003 0.00003 2.02992 A30 1.92516 0.00000 -0.00002 0.00002 -0.00001 1.92515 A31 1.93071 -0.00000 -0.00006 0.00001 -0.00005 1.93066 A32 1.92009 -0.00001 0.00005 -0.00004 0.00002 1.92011 A33 1.89956 0.00000 -0.00002 0.00001 -0.00001 1.89956 A34 1.89641 0.00000 0.00004 -0.00000 0.00004 1.89645 A35 1.89116 0.00000 0.00001 -0.00000 0.00001 1.89117 A36 1.98256 0.00000 0.00002 -0.00000 0.00001 1.98257 A37 2.10910 0.00001 -0.00016 0.00006 -0.00010 2.10900 A38 2.19122 -0.00002 0.00015 -0.00006 0.00009 2.19131 A39 2.08245 0.00000 0.00003 -0.00001 0.00002 2.08247 A40 2.04280 -0.00000 0.00004 -0.00002 0.00002 2.04282 A41 2.15794 0.00000 -0.00006 0.00002 -0.00004 2.15790 A42 2.13396 0.00000 -0.00002 0.00001 -0.00001 2.13395 A43 2.05649 -0.00000 -0.00003 0.00001 -0.00002 2.05646 A44 2.09271 -0.00000 0.00005 -0.00002 0.00003 2.09274 A45 2.00064 0.00001 -0.00006 0.00000 -0.00006 2.00059 A46 2.07714 0.00001 -0.00004 0.00002 -0.00002 2.07712 A47 2.20540 -0.00001 0.00009 -0.00002 0.00008 2.20547 A48 2.04861 0.00000 -0.00000 0.00001 0.00000 2.04862 A49 2.11044 0.00001 -0.00004 0.00004 0.00000 2.11045 A50 2.12413 -0.00001 0.00004 -0.00005 -0.00001 2.12412 A51 2.06654 -0.00000 -0.00003 0.00001 -0.00002 2.06652 A52 2.12153 0.00000 -0.00000 0.00001 0.00000 2.12153 A53 2.09512 -0.00000 0.00003 -0.00002 0.00001 2.09513 A54 1.92682 0.00001 -0.00002 0.00002 0.00000 1.92682 A55 2.14396 -0.00001 0.00014 -0.00008 0.00006 2.14402 A56 2.21238 -0.00000 -0.00012 0.00006 -0.00006 2.21232 A57 1.92216 0.00000 -0.00002 0.00003 0.00000 1.92216 A58 2.10680 -0.00000 -0.00009 -0.00003 -0.00012 2.10668 A59 2.25422 0.00000 0.00011 0.00001 0.00012 2.25434 A60 2.06898 -0.00000 -0.00005 0.00001 -0.00003 2.06895 A61 2.08477 0.00000 -0.00001 0.00002 0.00001 2.08478 A62 2.12943 -0.00000 0.00005 -0.00003 0.00003 2.12945 A63 2.12512 -0.00001 0.00014 -0.00002 0.00012 2.12524 A64 2.08528 0.00000 -0.00004 0.00000 -0.00004 2.08524 A65 2.07278 0.00001 -0.00010 0.00002 -0.00008 2.07270 A66 2.00190 0.00002 -0.00002 0.00001 -0.00001 2.00189 A67 2.12304 -0.00002 0.00001 -0.00002 -0.00001 2.12303 A68 2.15823 -0.00000 0.00001 0.00001 0.00002 2.15826 A69 2.10944 -0.00000 0.00003 -0.00001 0.00002 2.10947 A70 2.10164 0.00000 0.00019 -0.00000 0.00018 2.10183 A71 2.07209 0.00000 -0.00022 0.00001 -0.00020 2.07188 A72 2.11021 -0.00000 0.00005 -0.00000 0.00004 2.11025 A73 2.07355 0.00000 -0.00001 -0.00002 -0.00002 2.07353 A74 2.09943 0.00000 -0.00004 0.00002 -0.00002 2.09941 A75 2.09098 -0.00001 0.00007 -0.00003 0.00005 2.09103 A76 2.09892 0.00000 -0.00005 0.00001 -0.00003 2.09888 A77 2.09328 0.00000 -0.00003 0.00001 -0.00001 2.09327 A78 2.09017 -0.00001 0.00005 -0.00003 0.00003 2.09020 A79 2.10013 0.00000 -0.00007 0.00002 -0.00005 2.10008 A80 2.09288 0.00000 0.00001 0.00001 0.00002 2.09291 A81 2.09279 0.00001 -0.00010 0.00004 -0.00006 2.09273 A82 2.09458 -0.00001 0.00007 -0.00004 0.00003 2.09461 A83 2.09582 0.00000 0.00003 -0.00000 0.00003 2.09585 A84 3.14127 0.00002 -0.00013 0.00017 0.00004 3.14131 A85 3.14133 0.00000 -0.00001 0.00009 0.00007 3.14140 D1 0.00664 0.00000 -0.00004 0.00019 0.00014 0.00678 D2 3.12327 0.00000 0.00012 0.00008 0.00020 3.12347 D3 -0.00412 -0.00000 0.00022 -0.00020 0.00001 -0.00411 D4 3.13523 0.00000 0.00120 -0.00004 0.00116 3.13638 D5 -2.80929 -0.00001 0.00019 -0.00058 -0.00039 -2.80968 D6 -0.72917 -0.00002 0.00030 -0.00067 -0.00036 -0.72953 D7 1.39211 -0.00001 0.00015 -0.00056 -0.00040 1.39170 D8 3.10590 -0.00001 -0.00005 -0.00011 -0.00016 3.10574 D9 0.00017 -0.00001 0.00020 -0.00058 -0.00037 -0.00021 D10 -0.98502 0.00000 -0.00005 0.00022 0.00017 -0.98485 D11 1.10141 -0.00000 0.00005 0.00018 0.00024 1.10164 D12 -3.12238 -0.00000 0.00002 0.00020 0.00021 -3.12217 D13 2.11225 0.00000 -0.00036 0.00080 0.00044 2.11269 D14 -2.08451 -0.00001 -0.00026 0.00076 0.00050 -2.08401 D15 -0.02511 -0.00000 -0.00029 0.00077 0.00048 -0.02463 D16 -0.00525 0.00000 -0.00013 0.00040 0.00027 -0.00498 D17 -3.13963 0.00001 0.00003 0.00017 0.00020 -3.13944 D18 -3.10620 0.00000 0.00016 -0.00013 0.00003 -3.10618 D19 0.04260 0.00001 0.00032 -0.00037 -0.00005 0.04255 D20 -0.00714 -0.00000 -0.00014 -0.00011 -0.00025 -0.00740 D21 -3.12240 -0.00000 -0.00032 0.00000 -0.00031 -3.12272 D22 0.00393 -0.00000 0.00032 -0.00005 0.00027 0.00420 D23 -3.13543 0.00000 -0.00036 0.00003 -0.00032 -3.13576 D24 0.00502 0.00001 -0.00022 0.00058 0.00037 0.00538 D25 -3.14124 0.00000 -0.00003 0.00011 0.00007 -3.14116 D26 0.00771 0.00000 -0.00000 -0.00004 -0.00004 0.00767 D27 -3.14145 0.00000 -0.00017 0.00021 0.00004 -3.14141 D28 -0.00805 -0.00001 0.00014 -0.00036 -0.00021 -0.00827 D29 3.13830 0.00000 -0.00004 0.00013 0.00009 3.13839 D30 -0.92370 0.00000 0.00027 0.00023 0.00050 -0.92320 D31 1.24460 -0.00000 0.00046 0.00015 0.00060 1.24520 D32 -2.99014 -0.00000 0.00037 0.00015 0.00052 -2.98963 D33 -2.99444 0.00001 0.00023 0.00027 0.00050 -2.99394 D34 -0.82614 0.00000 0.00042 0.00019 0.00060 -0.82554 D35 1.22231 0.00000 0.00032 0.00019 0.00051 1.22282 D36 1.17280 -0.00000 0.00027 0.00023 0.00049 1.17330 D37 -2.94208 -0.00001 0.00045 0.00015 0.00060 -2.94148 D38 -0.89364 -0.00001 0.00036 0.00015 0.00051 -0.89313 D39 1.16626 0.00000 -0.00011 0.00006 -0.00004 1.16621 D40 -0.91831 0.00000 -0.00016 0.00005 -0.00010 -0.91842 D41 -3.01926 0.00000 -0.00015 0.00007 -0.00008 -3.01934 D42 -3.06550 -0.00000 -0.00008 0.00001 -0.00007 -3.06557 D43 1.13312 -0.00000 -0.00013 0.00000 -0.00013 1.13299 D44 -0.96783 -0.00000 -0.00013 0.00002 -0.00011 -0.96794 D45 -0.95922 0.00000 -0.00002 -0.00001 -0.00003 -0.95925 D46 -3.04379 -0.00000 -0.00007 -0.00002 -0.00009 -3.04388 D47 1.13845 0.00000 -0.00006 -0.00000 -0.00007 1.13838 D48 -3.09547 -0.00000 -0.00007 0.00007 -0.00000 -3.09547 D49 0.05025 0.00000 -0.00029 0.00018 -0.00012 0.05013 D50 1.12704 -0.00000 -0.00005 0.00009 0.00003 1.12707 D51 -2.01043 0.00000 -0.00028 0.00019 -0.00008 -2.01051 D52 -0.98582 0.00000 -0.00015 0.00014 -0.00002 -0.98584 D53 2.15990 0.00000 -0.00037 0.00024 -0.00013 2.15977 D54 1.12613 -0.00000 0.00029 0.00004 0.00033 1.12646 D55 -0.97643 -0.00000 0.00037 0.00001 0.00038 -0.97605 D56 -3.06524 0.00000 0.00036 0.00003 0.00038 -3.06485 D57 -1.06979 0.00000 0.00011 0.00012 0.00023 -1.06956 D58 3.11083 0.00000 0.00019 0.00009 0.00028 3.11111 D59 1.02202 0.00000 0.00018 0.00011 0.00028 1.02230 D60 -3.11786 -0.00000 0.00030 0.00004 0.00034 -3.11752 D61 1.06276 -0.00000 0.00038 0.00001 0.00039 1.06315 D62 -1.02604 0.00000 0.00037 0.00002 0.00039 -1.02565 D63 1.92283 -0.00000 0.00064 -0.00044 0.00020 1.92303 D64 -1.24687 -0.00001 0.00083 -0.00056 0.00027 -1.24660 D65 -2.18042 0.00000 0.00071 -0.00045 0.00026 -2.18015 D66 0.93307 -0.00000 0.00090 -0.00057 0.00033 0.93340 D67 -0.11532 0.00000 0.00057 -0.00036 0.00021 -0.11511 D68 2.99817 0.00000 0.00076 -0.00048 0.00027 2.99844 D69 -0.00155 0.00000 -0.00021 0.00006 -0.00015 -0.00170 D70 3.14091 0.00000 -0.00024 0.00010 -0.00014 3.14077 D71 3.13608 -0.00000 0.00000 -0.00004 -0.00004 3.13605 D72 -0.00465 0.00000 -0.00003 0.00000 -0.00003 -0.00468 D73 3.14151 -0.00000 0.00020 -0.00008 0.00012 -3.14155 D74 0.00827 -0.00000 0.00021 -0.00009 0.00012 0.00839 D75 0.00378 0.00000 -0.00000 0.00002 0.00001 0.00379 D76 -3.12946 0.00000 0.00000 0.00001 0.00001 -3.12945 D77 -3.13864 -0.00000 -0.00001 0.00003 0.00002 -3.13862 D78 0.00297 0.00000 -0.00003 0.00003 0.00000 0.00297 D79 0.00211 -0.00000 0.00002 -0.00001 0.00001 0.00212 D80 -3.13946 -0.00000 -0.00000 -0.00001 -0.00001 -3.13947 D81 -0.00051 -0.00000 0.00004 -0.00003 0.00002 -0.00049 D82 -3.14084 0.00000 -0.00001 0.00001 -0.00001 -3.14084 D83 3.13257 -0.00000 0.00004 -0.00002 0.00002 3.13258 D84 -0.00776 0.00000 -0.00002 0.00002 -0.00001 -0.00777 D85 0.00113 0.00000 -0.00035 0.00019 -0.00016 0.00097 D86 -3.13798 -0.00000 -0.00144 0.00002 -0.00143 -3.13940 D87 3.14029 0.00000 0.00039 0.00010 0.00048 3.14078 D88 0.00119 -0.00000 -0.00071 -0.00008 -0.00078 0.00041 D89 -3.06878 -0.00000 -0.01066 -0.00009 -0.01075 -3.07953 D90 0.07325 -0.00000 -0.01059 -0.00012 -0.01070 0.06255 D91 0.07534 -0.00000 -0.01143 0.00001 -0.01142 0.06392 D92 -3.06582 -0.00000 -0.01135 -0.00002 -0.01137 -3.07719 D93 -3.14149 -0.00000 0.00003 -0.00002 0.00001 -3.14148 D94 0.00151 0.00000 0.00002 -0.00000 0.00002 0.00153 D95 0.00008 -0.00000 0.00005 -0.00002 0.00003 0.00011 D96 -3.14010 0.00000 0.00004 -0.00000 0.00004 -3.14006 D97 3.14074 0.00000 -0.00006 0.00003 -0.00002 3.14072 D98 -0.00227 0.00000 -0.00005 0.00002 -0.00003 -0.00231 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 -0.00055 -0.00003 -0.00058 -3.13854 D102 0.00912 -0.00000 -0.00132 -0.00006 -0.00139 0.00773 D103 0.00320 -0.00000 -0.00062 -0.00000 -0.00063 0.00257 D104 -3.13291 -0.00000 -0.00140 -0.00003 -0.00143 -3.13433 D105 3.13867 0.00000 0.00043 0.00004 0.00047 3.13913 D106 -0.00121 0.00000 0.00032 0.00002 0.00035 -0.00086 D107 -0.00250 0.00000 0.00051 0.00000 0.00051 -0.00199 D108 3.14080 0.00000 0.00040 -0.00001 0.00039 3.14119 D109 -0.00171 0.00000 0.00032 -0.00000 0.00032 -0.00139 D110 -3.14068 -0.00000 -0.00009 -0.00000 -0.00009 -3.14077 D111 3.13449 0.00000 0.00108 0.00003 0.00111 3.13560 D112 -0.00448 0.00000 0.00068 0.00002 0.00070 -0.00378 D113 0.00033 -0.00000 -0.00009 -0.00000 -0.00009 0.00024 D114 -3.14023 -0.00000 -0.00021 -0.00001 -0.00021 -3.14045 D115 3.14018 0.00000 0.00002 0.00001 0.00003 3.14021 D116 -0.00038 0.00000 -0.00009 0.00000 -0.00009 -0.00047 D117 -0.00053 0.00000 0.00011 0.00001 0.00011 -0.00042 D118 -3.14116 -0.00000 -0.00011 0.00001 -0.00010 -3.14125 D119 3.13846 0.00000 0.00051 0.00001 0.00052 3.13897 D120 -0.00217 0.00000 0.00030 0.00001 0.00031 -0.00186 D121 0.00121 -0.00000 -0.00022 -0.00000 -0.00023 0.00099 D122 -3.14134 0.00000 -0.00001 -0.00001 -0.00002 -3.14136 D123 -3.14141 0.00000 -0.00010 0.00000 -0.00010 -3.14151 D124 -0.00078 0.00000 0.00011 -0.00000 0.00011 -0.00067 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.040753 0.000006 NO RMS Displacement 0.006146 0.000004 NO Predicted change in Energy=-9.391865D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750653 -1.702358 2.566726 2 9 0 -3.564357 -1.126819 1.732947 3 9 0 -6.999415 -1.095065 -1.438660 4 8 0 -0.863447 0.286226 -1.253256 5 7 0 -2.130799 2.033828 0.730633 6 7 0 1.549644 -1.021814 0.231808 7 7 0 -1.827329 2.735798 -0.381339 8 7 0 -3.506566 3.734982 0.739397 9 7 0 8.650693 0.932113 -1.675434 10 6 0 -1.553946 -0.210566 -0.135723 11 6 0 -0.885155 -1.562727 0.261217 12 6 0 -1.431417 0.800809 1.026824 13 6 0 -3.029443 -0.453729 -0.475155 14 6 0 -0.803684 -2.512919 -0.934684 15 6 0 0.478761 -1.383349 0.870786 16 6 0 -3.962291 -0.895776 0.463416 17 6 0 -3.507240 -0.241352 -1.769790 18 6 0 2.650203 -0.967948 1.056717 19 6 0 -5.297377 -1.118645 0.171680 20 6 0 -4.838731 -0.451460 -2.113835 21 6 0 -3.133352 2.640074 1.382635 22 6 0 2.402256 -1.305745 2.364158 23 6 0 -5.712681 -0.887049 -1.130727 24 6 0 3.945975 -0.567139 0.491000 25 6 0 -2.682377 3.743892 -0.332980 26 6 0 5.118602 -0.563214 1.261044 27 6 0 4.020578 -0.176225 -0.853682 28 6 0 6.328894 -0.178644 0.709851 29 6 0 5.225988 0.209999 -1.416628 30 6 0 6.389469 0.211458 -0.635820 31 6 0 7.635965 0.608671 -1.209118 32 1 0 -1.527189 -2.010309 1.026114 33 1 0 -0.373860 1.030726 1.180165 34 1 0 -1.848437 0.399563 1.950474 35 1 0 -0.148264 -2.099534 -1.702682 36 1 0 -1.794844 -2.674434 -1.366173 37 1 0 -0.404516 -3.479830 -0.617720 38 1 0 -1.063105 1.240289 -1.313492 39 1 0 -2.800672 0.091347 -2.521777 40 1 0 -5.984728 -1.460562 0.936190 41 1 0 -5.197214 -0.283533 -3.123090 42 1 0 -3.546815 2.259702 2.306427 43 1 0 3.084952 -1.341345 3.201109 44 1 0 -2.702263 4.508129 -1.097911 45 1 0 5.093180 -0.867007 2.302248 46 1 0 3.114914 -0.179330 -1.449580 47 1 0 7.229715 -0.180034 1.314108 48 1 0 5.272668 0.511669 -2.457647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432352 0.000000 3 F 8.745026 4.675438 0.000000 4 O 4.599136 4.267203 6.292252 0.000000 5 N 5.062913 3.612397 6.180552 2.931913 0.000000 6 N 2.559955 5.330802 8.711041 3.120800 4.809515 7 N 5.918979 4.733633 6.522570 2.773033 1.349570 8 N 7.143369 4.962620 6.346124 4.780237 2.187862 9 N 9.345961 12.847712 15.782630 9.545379 11.101509 10 C 3.852254 2.893648 5.668607 1.404447 2.473992 11 C 2.830325 3.087739 6.363369 2.390131 3.834995 12 C 3.660407 2.960370 6.377739 2.405443 1.448171 13 C 5.010115 2.369578 4.135254 2.417543 2.906790 14 C 3.915718 4.081525 6.375844 2.817849 5.020700 15 C 1.746970 4.141972 7.831971 3.016714 4.301923 16 C 5.223632 1.350349 3.589113 3.734558 3.465306 17 C 6.250565 3.613375 3.610230 2.744956 3.650089 18 C 2.535306 6.253262 9.967858 4.388014 5.654641 19 C 6.531128 2.332591 2.343221 4.864549 4.503080 20 C 7.396865 4.108269 2.353433 4.133721 4.647639 21 C 5.945106 3.807620 6.071031 4.200118 1.340803 22 C 1.710593 6.002576 10.143827 5.126878 5.862571 23 C 7.490700 3.587955 1.339320 4.990657 4.982576 24 C 3.975858 7.632874 11.126718 5.186637 6.614351 25 C 7.060852 5.363746 6.578362 4.013835 2.088021 26 C 4.699088 8.714018 12.426488 6.544323 7.718794 27 C 4.971990 8.070038 11.073695 4.922116 6.725610 28 C 6.073422 9.991105 13.531436 7.469918 8.744248 29 C 6.289105 9.432766 12.294884 6.092104 7.877779 30 C 6.761304 10.318948 13.476415 7.279534 8.819478 31 C 8.185681 11.709606 14.736002 8.505641 10.058995 32 H 2.767108 2.330283 6.071082 3.303052 4.099597 33 H 3.264480 3.890994 7.434730 2.591431 2.072469 34 H 3.398987 2.306847 6.344503 3.353646 2.058776 35 H 4.381055 4.941601 6.929426 2.530873 5.190005 36 H 4.784578 3.889837 5.439413 3.105762 5.164997 37 H 3.825509 4.587689 7.060718 3.846778 5.932835 38 H 5.196632 4.597853 6.380386 0.976590 2.438877 39 H 6.459269 4.491082 4.495571 2.323782 3.847094 40 H 6.934153 2.569904 2.608273 5.837162 5.206322 41 H 8.352497 5.192153 2.596887 4.754202 5.442816 42 H 5.850975 3.434780 6.099228 4.875082 2.130551 43 H 2.445756 6.812843 11.103268 6.170917 6.685739 44 H 7.995145 6.364716 7.069471 4.607585 3.129267 45 H 4.430045 8.680124 12.660065 7.032280 7.941706 46 H 4.903066 7.459147 10.155705 4.010317 6.096631 47 H 6.772352 10.843607 14.521816 8.503413 9.636433 48 H 7.113007 9.916589 12.418694 6.257259 8.203257 6 7 8 9 10 6 N 0.000000 7 N 5.089159 0.000000 8 N 6.960605 2.252611 0.000000 9 N 7.607910 10.710598 12.707731 0.000000 10 C 3.228851 2.969196 4.488420 10.383212 0.000000 11 C 2.494333 4.447233 5.930107 10.045259 1.559866 12 C 3.583397 2.425665 3.605305 10.438793 1.545772 13 C 4.668036 3.409833 4.387264 11.823147 1.533438 14 C 3.020307 5.376157 7.010306 10.089707 2.549914 15 C 1.298381 4.883978 6.488251 8.867078 2.553504 16 C 5.518239 4.296511 4.661306 12.922973 2.574608 17 C 5.494324 3.689623 4.701835 12.214797 2.546856 18 C 1.376447 5.986153 7.753970 6.861542 4.435134 19 C 6.847969 5.215726 5.204518 14.218512 3.864243 20 C 6.829252 4.714732 5.238502 13.567278 3.841974 21 C 6.055103 2.196922 1.323582 12.293601 3.595286 22 C 2.313975 6.462291 7.934920 7.769766 4.806284 23 C 7.390266 5.364939 5.452292 14.488360 4.329288 24 C 2.452817 6.708309 8.608735 5.392176 5.546987 25 C 6.398511 1.322762 1.352538 11.753585 4.117038 26 C 3.742606 7.863005 9.650913 4.830587 6.826289 27 C 2.828219 6.549886 8.630953 4.831320 5.620673 28 C 4.876545 8.729756 10.585538 3.509147 7.928127 29 C 4.213100 7.563119 9.660821 3.509563 6.912677 30 C 5.069284 8.599582 10.594241 2.590999 7.970323 31 C 6.463594 9.734671 11.735694 1.162643 9.288584 32 H 3.327904 4.959490 6.083462 10.933686 2.142348 33 H 2.968530 2.730959 4.161865 9.466083 2.159854 34 H 4.064613 3.300877 3.916774 11.120366 2.193445 35 H 2.790452 5.286363 7.161252 9.306625 2.828339 36 H 4.058362 5.499233 6.960175 11.054957 2.764540 37 H 3.253042 6.380776 7.969818 10.128219 3.498799 38 H 3.785699 1.920805 4.050722 9.725423 1.932109 39 H 5.267505 3.538643 4.940610 11.513338 2.709009 40 H 7.579936 6.052214 5.759662 15.057923 4.726872 41 H 7.571030 5.290528 5.824566 13.976338 4.712015 42 H 6.406738 3.226049 2.152593 12.899493 4.004728 43 H 3.357979 7.320351 8.676245 7.741237 5.825160 44 H 7.101207 2.102414 2.149503 11.916838 4.950810 45 H 4.106986 8.250775 9.878079 5.631579 7.110479 46 H 2.446817 5.836512 7.997341 5.650767 4.850304 47 H 5.843215 9.664712 11.442262 3.491906 8.902564 48 H 4.842071 7.724491 9.883612 3.492805 7.246766 11 12 13 14 15 11 C 0.000000 12 C 2.543789 0.000000 13 C 2.523904 2.526558 0.000000 14 C 1.529602 3.901585 3.066828 0.000000 15 C 1.504665 2.905800 3.870820 2.486024 0.000000 16 C 3.155071 3.098572 1.395180 3.814006 4.486270 17 C 3.570203 3.635408 1.396235 3.628586 4.915791 18 C 3.672239 4.448485 5.905035 4.275740 2.218624 19 C 4.435417 4.400138 2.450312 4.833355 5.824309 20 C 4.744106 4.800177 2.441065 4.682052 6.168638 21 C 4.896479 2.531023 3.610235 6.111519 5.431140 22 C 3.910943 4.574176 6.187972 4.755805 2.436394 23 C 5.069424 5.082629 2.795944 5.174953 6.525819 24 C 4.937997 5.574473 7.042924 5.327091 3.582180 25 C 5.634117 3.475011 4.214343 6.560428 6.142511 26 C 6.167964 6.694638 8.331687 6.610298 4.727901 27 C 5.218391 5.849372 7.065628 5.360989 4.120123 28 C 7.359311 7.828297 9.437076 7.682903 5.975054 29 C 6.580561 7.116218 8.335410 6.633513 5.505197 30 C 7.541389 8.017355 9.443738 7.697597 6.304740 31 C 8.915511 9.340973 10.743292 9.002628 7.714902 32 H 1.094351 2.812749 2.633157 2.149606 2.107377 33 H 2.798550 1.093070 3.463497 4.149067 2.578844 34 H 2.762623 1.089969 2.829587 4.230627 3.124156 35 H 2.165195 4.184337 3.537894 1.091001 2.743870 36 H 2.170674 4.235072 2.692523 1.093009 3.440954 37 H 2.163060 4.699247 4.008473 1.093031 2.718651 38 H 3.219980 2.409538 2.727452 3.781186 3.745917 39 H 3.761678 3.869208 2.130283 3.645412 4.943571 40 H 5.145063 5.084748 3.426269 5.608106 6.464281 41 H 5.628830 5.707785 3.426333 5.390955 7.026901 42 H 5.087070 2.870655 3.920151 6.388074 5.615883 43 H 4.945071 5.451049 7.189479 5.796453 3.496341 44 H 6.481081 4.458001 5.011478 7.275051 6.978839 45 H 6.355338 6.854100 8.594288 6.925298 4.858864 46 H 4.565212 5.269002 6.227193 4.589789 3.712555 47 H 8.298887 8.721227 10.417615 8.662269 6.871672 48 H 7.043730 7.561078 8.589955 6.956264 6.136050 16 17 18 19 20 16 C 0.000000 17 C 2.371192 0.000000 18 C 6.639450 6.814043 0.000000 19 C 1.384642 2.782721 7.998126 0.000000 20 C 2.758222 1.391179 8.148821 2.424679 0.000000 21 C 3.746243 4.287212 6.824482 4.503042 4.969024 22 C 6.654950 7.290034 1.372948 8.007891 8.556525 23 C 2.367538 2.385224 8.644610 1.386499 1.385651 24 C 7.915140 7.795366 1.469595 9.265294 9.163493 25 C 4.878416 4.315899 7.250455 5.544111 5.042051 26 C 9.121920 9.148480 2.509691 10.487508 10.514312 27 C 8.122728 7.583637 2.480801 9.421455 8.952714 28 C 10.319084 10.144067 3.778370 11.676618 11.522303 29 C 9.443611 8.752012 3.760274 10.725168 10.110499 30 C 10.468678 9.971749 4.270572 11.789978 11.344446 31 C 11.814410 11.189634 5.698908 13.121035 12.552307 32 H 2.736519 3.855760 4.305585 3.967296 4.822405 33 H 4.135453 4.487592 3.626968 5.466064 5.743029 34 H 2.890955 4.123441 4.786090 4.167043 5.117099 35 H 4.548387 3.839279 4.089766 5.566753 4.988554 36 H 3.347962 3.002515 5.342372 4.129552 3.842636 37 H 4.528129 4.630540 4.294718 5.489848 5.574194 38 H 4.015651 2.894350 4.927764 5.069454 4.214014 39 H 3.351887 1.084164 6.606040 3.866823 2.148194 40 H 2.152383 3.866102 8.649812 1.083436 3.410901 41 H 3.842253 2.165459 8.917464 3.400435 1.084115 42 H 3.677818 4.782508 7.098066 4.362893 5.343984 43 H 7.573449 8.329275 2.219651 8.915743 9.582550 44 H 5.764339 4.863844 7.954793 6.325114 5.494918 45 H 9.240329 9.536255 2.744025 10.609727 10.877376 46 H 7.366117 6.630181 2.668220 8.618436 7.985972 47 H 11.247086 11.171230 4.653921 12.614046 12.548778 48 H 9.787645 8.838947 4.627888 11.013498 10.162982 21 22 23 24 25 21 C 0.000000 22 C 6.868466 0.000000 23 C 5.040886 8.845436 0.000000 24 C 7.822922 2.537189 9.799081 0.000000 25 C 2.089289 7.656819 5.591490 7.949779 0.000000 26 C 8.852716 3.024359 11.096942 1.402867 9.052478 27 C 8.006958 3.774821 9.763112 1.402336 7.782549 28 C 9.896055 4.407445 12.202012 2.424279 9.883157 29 C 9.144381 4.956338 10.997260 2.425164 8.729544 30 C 10.032769 5.215327 12.161977 2.801177 9.740030 31 C 11.261526 6.620045 13.432411 4.229533 10.819677 32 H 4.932842 4.210382 4.840663 5.685474 6.024319 33 H 3.200904 3.816773 6.125446 4.657156 3.870417 34 H 2.644491 4.598652 5.107010 6.053081 4.134507 35 H 6.394827 4.865639 5.723634 4.891142 6.514863 36 H 6.131194 5.779648 4.312728 6.391150 6.561258 37 H 6.992938 4.636401 5.929781 5.351617 7.579702 38 H 3.676196 5.658279 5.116398 5.622621 3.138705 39 H 4.674518 7.272874 3.372250 7.418065 4.259802 40 H 5.014467 8.509088 2.162191 9.980745 6.293064 41 H 5.754004 9.429038 2.144633 9.835649 5.507201 42 H 1.081215 6.935935 5.138779 8.211499 3.149054 43 H 7.604331 1.080661 9.816799 2.947109 8.462358 44 H 3.135057 8.476035 6.178321 8.513640 1.081469 45 H 8.990058 2.727159 11.338093 2.164860 9.416162 46 H 7.416961 4.039961 8.861657 2.146371 7.088516 47 H 10.740152 5.066970 13.190250 3.407389 10.787014 48 H 9.483620 5.898480 11.153252 3.408586 8.845576 26 27 28 29 30 26 C 0.000000 27 C 2.414018 0.000000 28 C 1.384382 2.788004 0.000000 29 C 2.789143 1.385312 2.426800 0.000000 30 C 2.411081 2.410271 1.402383 1.401196 0.000000 31 C 3.716468 3.716641 2.451682 2.451528 1.428356 32 H 6.805572 6.138014 8.072983 7.516792 8.388787 33 H 5.719644 4.990426 6.827202 6.226976 7.050647 34 H 7.066957 6.529944 8.291092 7.837143 8.636399 35 H 6.235689 4.668957 7.173821 5.856479 7.015755 36 H 7.691245 6.350026 8.748370 7.590427 8.708890 37 H 6.522364 5.527291 7.615713 6.779061 7.732022 38 H 6.935010 5.297337 7.794161 6.373761 7.553714 39 H 8.800744 7.027346 9.688411 8.103253 9.382428 40 H 11.144268 10.244966 12.382239 11.576126 12.585214 41 H 11.212266 9.493652 12.147165 10.573492 11.860976 42 H 9.173393 8.554851 10.296806 9.748051 10.563232 43 H 2.916346 4.321369 4.252223 5.321109 5.296513 44 H 9.615047 8.197525 10.334198 9.024005 10.066504 45 H 1.084916 3.404048 2.129920 3.873966 3.387579 46 H 3.392582 1.084127 3.872055 2.146927 3.396709 47 H 2.146262 3.872710 1.084714 3.409393 2.159050 48 H 3.873987 2.147937 3.409574 1.084853 2.157876 31 32 33 34 35 31 C 0.000000 32 H 9.788703 0.000000 33 H 8.369236 3.256039 0.000000 34 H 9.999031 2.600986 1.779359 0.000000 35 H 8.256645 3.058713 4.261482 4.741479 0.000000 36 H 9.987172 2.497146 4.715002 4.522442 1.776226 37 H 9.039631 2.474283 4.855764 4.871367 1.774268 38 H 8.722594 4.031813 2.595631 3.460786 3.484655 39 H 10.531576 4.315813 4.525066 4.582879 3.536403 40 H 13.943004 4.492212 6.143930 4.647338 6.437100 41 H 13.005760 5.802304 6.596213 6.117351 5.550434 42 H 11.838055 4.893985 3.584200 2.543876 6.828327 43 H 6.630565 5.142953 4.655568 5.378957 5.922475 44 H 11.049755 6.955740 4.764811 5.186712 7.109843 45 H 4.579636 6.838490 5.894828 7.064984 6.710538 46 H 4.595505 5.570517 4.533359 6.044033 3.794677 47 H 2.674652 8.950766 7.700535 9.118867 8.198784 48 H 2.674585 8.045808 6.736942 8.375813 6.064227 36 37 38 39 40 36 H 0.000000 37 H 1.772528 0.000000 38 H 3.982873 4.816364 0.000000 39 H 3.161748 4.703222 2.408145 0.000000 40 H 4.932493 6.134399 6.047978 4.950168 0.000000 41 H 4.514342 6.281970 4.763144 2.499105 4.299224 42 H 6.395552 7.167071 4.506865 5.345096 4.654174 43 H 6.815395 5.597586 6.652280 8.333343 9.348967 44 H 7.244625 8.325726 3.662252 4.641664 7.108968 45 H 8.010554 6.751127 7.444066 9.300675 11.177588 46 H 5.508015 4.896088 4.414712 6.018059 9.494048 47 H 9.739024 8.538272 8.814332 10.742268 13.281720 48 H 7.828940 7.179681 6.479352 8.084529 11.922114 41 42 43 44 45 41 H 0.000000 42 H 6.218643 0.000000 43 H 10.474194 7.599232 0.000000 44 H 5.769416 4.166319 9.283845 0.000000 45 H 11.647615 9.188354 2.250762 10.060920 0.000000 46 H 8.479562 8.027148 4.793755 7.479004 4.296818 47 H 13.195757 11.093719 4.699837 11.244594 2.452169 48 H 10.521102 10.175230 6.343602 9.023309 4.958787 46 47 48 46 H 0.000000 47 H 4.956769 0.000000 48 H 2.479835 4.305186 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757910 0.0624413 0.0596421 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6799665635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= 0.000002 -0.000311 0.000141 Rot= 1.000000 -0.000214 -0.000021 0.000032 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= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2225. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2164 1032. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2225. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3524 229. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75085445 A.U. after 7 cycles NFock= 7 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 0.000013125 -0.000002328 0.000026995 2 9 -0.000000642 -0.000003710 0.000003461 3 9 0.000029736 0.000005077 0.000008024 4 8 0.000006062 0.000016211 0.000018149 5 7 0.000065802 0.000003034 -0.000011810 6 7 -0.000004679 0.000005775 -0.000025564 7 7 -0.000007114 -0.000029949 -0.000018709 8 7 -0.000027357 0.000010548 0.000026479 9 7 0.000025235 0.000012101 -0.000021111 10 6 -0.000021260 0.000030372 -0.000026790 11 6 0.000001057 -0.000033239 0.000001392 12 6 -0.000007992 0.000008781 0.000035665 13 6 0.000011815 -0.000001803 0.000027816 14 6 0.000003689 0.000000303 -0.000004758 15 6 -0.000008767 -0.000005606 -0.000010541 16 6 -0.000024268 -0.000000314 -0.000023543 17 6 -0.000013175 -0.000002572 -0.000013015 18 6 0.000000221 -0.000010500 0.000006704 19 6 0.000038208 -0.000002436 0.000030973 20 6 0.000020411 0.000010187 0.000000727 21 6 -0.000047765 0.000004399 -0.000003972 22 6 0.000003650 0.000000182 -0.000012539 23 6 -0.000052735 -0.000004270 -0.000022131 24 6 0.000003254 0.000004712 0.000006203 25 6 0.000018222 -0.000005781 0.000027744 26 6 -0.000004294 -0.000012980 0.000019322 27 6 0.000004635 0.000007527 -0.000020326 28 6 0.000030447 0.000002194 0.000008767 29 6 -0.000014506 0.000004521 -0.000018707 30 6 -0.000001436 0.000003859 -0.000013216 31 6 -0.000036900 -0.000014592 0.000037240 32 1 -0.000003488 0.000011664 -0.000009003 33 1 0.000000331 -0.000008485 -0.000008010 34 1 0.000008179 0.000006940 -0.000005327 35 1 0.000002748 0.000001446 -0.000005842 36 1 0.000005925 0.000003040 -0.000000138 37 1 -0.000002714 0.000005064 -0.000000349 38 1 -0.000006803 -0.000014387 0.000002860 39 1 -0.000003508 0.000003654 -0.000001479 40 1 -0.000008499 -0.000001326 -0.000005079 41 1 -0.000003806 0.000003107 -0.000002266 42 1 0.000010927 -0.000006570 -0.000000041 43 1 -0.000000687 -0.000008170 0.000000746 44 1 0.000003308 -0.000002884 0.000006428 45 1 -0.000004441 0.000003669 -0.000012138 46 1 0.000003621 0.000002618 0.000001868 47 1 -0.000002648 -0.000001359 -0.000002770 48 1 -0.000001126 0.000002282 0.000001609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065802 RMS 0.000015929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033245 RMS 0.000008588 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= -9.37D-08 DEPred=-9.39D-08 R= 9.98D-01 Trust test= 9.98D-01 RLast= 2.26D-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 --- 0.00007 0.00154 0.00365 0.00500 0.00644 Eigenvalues --- 0.00804 0.00998 0.01302 0.01375 0.01521 Eigenvalues --- 0.01743 0.01802 0.01940 0.02001 0.02063 Eigenvalues --- 0.02074 0.02135 0.02141 0.02176 0.02181 Eigenvalues --- 0.02182 0.02185 0.02205 0.02212 0.02216 Eigenvalues --- 0.02239 0.02247 0.02270 0.02278 0.02286 Eigenvalues --- 0.02406 0.02486 0.02520 0.02905 0.03913 Eigenvalues --- 0.04346 0.04889 0.04959 0.05328 0.05514 Eigenvalues --- 0.05627 0.05696 0.05889 0.05985 0.06497 Eigenvalues --- 0.06875 0.08103 0.08936 0.09404 0.12743 Eigenvalues --- 0.14690 0.15780 0.15982 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16025 Eigenvalues --- 0.16072 0.16114 0.16303 0.16600 0.17131 Eigenvalues --- 0.17907 0.18849 0.20959 0.21995 0.22258 Eigenvalues --- 0.22644 0.23004 0.23483 0.24067 0.24080 Eigenvalues --- 0.24315 0.24758 0.24936 0.25008 0.25014 Eigenvalues --- 0.25190 0.25437 0.25668 0.26078 0.26316 Eigenvalues --- 0.27775 0.28296 0.29295 0.29945 0.31161 Eigenvalues --- 0.32041 0.33397 0.33835 0.34434 0.34479 Eigenvalues --- 0.34514 0.34607 0.34799 0.35133 0.35202 Eigenvalues --- 0.35402 0.35407 0.35476 0.35484 0.35551 Eigenvalues --- 0.35627 0.35710 0.35873 0.35913 0.36054 Eigenvalues --- 0.37017 0.41374 0.41701 0.42407 0.42897 Eigenvalues --- 0.43443 0.43647 0.45407 0.46110 0.46398 Eigenvalues --- 0.46818 0.47164 0.47462 0.47635 0.47802 Eigenvalues --- 0.48448 0.48922 0.49201 0.50714 0.52454 Eigenvalues --- 0.53592 0.54513 0.56969 0.60599 0.61916 Eigenvalues --- 0.63582 0.69552 1.28754 Eigenvalue 1 is 7.39D-05 Eigenvector: D91 D92 D89 D90 D104 1 0.50876 0.50728 0.47658 0.47510 0.06369 D86 D102 D4 D111 D88 1 0.06341 0.06223 -0.05284 -0.04925 0.03245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.84044309D-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: 0.87786 0.93926 -0.46227 -0.35484 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00321668 RMS(Int)= 0.00000497 Iteration 2 RMS(Cart)= 0.00000830 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30129 0.00002 -0.00013 0.00008 -0.00005 3.30124 R2 3.23255 -0.00000 0.00001 -0.00002 -0.00001 3.23254 R3 2.55179 0.00000 -0.00003 0.00001 -0.00002 2.55177 R4 2.53095 -0.00003 0.00005 -0.00004 0.00000 2.53095 R5 2.65402 -0.00002 0.00005 -0.00003 0.00002 2.65404 R6 1.84549 -0.00001 0.00002 -0.00002 0.00000 1.84549 R7 2.55032 -0.00002 0.00004 -0.00002 0.00001 2.55033 R8 2.73665 -0.00002 0.00002 -0.00004 -0.00002 2.73663 R9 2.53375 0.00003 -0.00003 0.00004 0.00000 2.53375 R10 2.45358 0.00001 0.00001 0.00001 0.00002 2.45360 R11 2.60111 0.00001 -0.00002 0.00003 0.00001 2.60111 R12 2.49966 0.00001 0.00001 0.00000 0.00001 2.49967 R13 2.50121 -0.00001 0.00000 -0.00000 0.00000 2.50121 R14 2.55593 0.00002 -0.00004 0.00003 -0.00001 2.55592 R15 2.19708 0.00003 -0.00001 0.00002 0.00000 2.19708 R16 2.94772 0.00002 -0.00007 0.00006 -0.00001 2.94771 R17 2.92109 0.00000 -0.00001 0.00003 0.00002 2.92110 R18 2.89778 0.00000 0.00003 0.00001 0.00003 2.89781 R19 2.89053 -0.00000 0.00002 -0.00000 0.00001 2.89054 R20 2.84340 0.00000 0.00001 0.00000 0.00001 2.84342 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 2.05973 R24 2.63651 0.00000 0.00004 -0.00001 0.00003 2.63654 R25 2.63850 0.00002 -0.00005 0.00004 -0.00001 2.63849 R26 2.06169 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 2.61659 -0.00002 0.00000 -0.00002 -0.00002 2.61658 R30 2.62895 -0.00001 0.00003 -0.00002 0.00001 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59450 -0.00000 0.00002 -0.00001 0.00001 2.59451 R33 2.77713 0.00000 0.00003 0.00000 0.00004 2.77717 R34 2.62010 0.00002 -0.00001 0.00003 0.00002 2.62012 R35 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61850 0.00001 -0.00003 0.00002 -0.00001 2.61849 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 -0.00002 0.00001 -0.00001 2.04214 R40 2.65103 0.00001 0.00002 0.00001 0.00003 2.65106 R41 2.65003 0.00002 -0.00001 0.00003 0.00003 2.65006 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61610 0.00001 -0.00003 0.00001 -0.00001 2.61609 R44 2.05019 -0.00001 0.00002 -0.00002 -0.00001 2.05019 R45 2.61786 -0.00001 0.00001 -0.00002 -0.00001 2.61785 R46 2.04870 -0.00000 -0.00001 -0.00001 -0.00002 2.04869 R47 2.65012 0.00001 0.00000 0.00002 0.00002 2.65014 R48 2.04981 -0.00000 0.00001 -0.00001 0.00000 2.04981 R49 2.64788 0.00001 -0.00003 0.00002 -0.00000 2.64787 R50 2.05007 -0.00000 0.00001 -0.00000 0.00000 2.05008 R51 2.69920 -0.00002 0.00001 -0.00003 -0.00002 2.69918 A1 1.56377 -0.00000 0.00002 -0.00001 0.00001 1.56377 A2 1.86934 -0.00001 0.00001 -0.00003 -0.00003 1.86932 A3 2.09762 0.00001 -0.00005 0.00004 -0.00001 2.09761 A4 1.91094 0.00001 0.00000 0.00001 0.00001 1.91095 A5 2.27395 -0.00001 0.00004 -0.00005 -0.00001 2.27394 A6 1.95565 -0.00001 0.00002 -0.00002 -0.00000 1.95565 A7 1.79356 -0.00002 -0.00000 -0.00002 -0.00003 1.79354 A8 1.79153 -0.00002 0.00003 -0.00004 -0.00001 1.79151 A9 1.87372 0.00001 -0.00002 0.00000 -0.00001 1.87371 A10 1.90501 -0.00001 -0.00000 -0.00003 -0.00003 1.90499 A11 1.93161 -0.00000 -0.00001 -0.00000 -0.00001 1.93160 A12 1.91962 -0.00001 0.00007 -0.00007 -0.00000 1.91962 A13 1.90860 -0.00000 0.00003 0.00001 0.00004 1.90864 A14 1.92463 0.00001 -0.00007 0.00008 0.00001 1.92465 A15 1.94160 0.00002 -0.00005 0.00007 0.00001 1.94162 A16 1.96968 -0.00000 0.00007 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-3.11752 -0.00000 0.00016 0.00006 0.00022 -3.11730 D61 1.06315 -0.00000 0.00021 0.00002 0.00023 1.06338 D62 -1.02565 -0.00000 0.00020 0.00004 0.00024 -1.02541 D63 1.92303 -0.00001 0.00039 -0.00014 0.00026 1.92329 D64 -1.24660 -0.00001 0.00051 -0.00016 0.00035 -1.24625 D65 -2.18015 0.00000 0.00043 -0.00013 0.00030 -2.17985 D66 0.93340 0.00000 0.00055 -0.00015 0.00039 0.93379 D67 -0.11511 0.00000 0.00035 -0.00006 0.00029 -0.11482 D68 2.99844 0.00000 0.00046 -0.00008 0.00038 2.99882 D69 -0.00170 0.00000 -0.00012 0.00007 -0.00005 -0.00174 D70 3.14077 0.00000 -0.00014 0.00008 -0.00006 3.14071 D71 3.13605 -0.00000 0.00001 0.00001 0.00001 3.13606 D72 -0.00468 0.00000 -0.00002 0.00001 -0.00000 -0.00468 D73 -3.14155 -0.00000 0.00012 -0.00006 0.00006 -3.14149 D74 0.00839 -0.00000 0.00012 -0.00007 0.00005 0.00844 D75 0.00379 0.00000 -0.00000 0.00001 0.00000 0.00380 D76 -3.12945 0.00000 0.00000 -0.00001 -0.00001 -3.12946 D77 -3.13862 0.00000 -0.00001 -0.00001 -0.00001 -3.13863 D78 0.00297 0.00000 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0.00002 -0.00002 0.00000 -3.14006 D97 3.14072 0.00000 -0.00004 0.00003 -0.00000 3.14072 D98 -0.00231 0.00000 -0.00003 0.00003 -0.00000 -0.00231 D99 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D100 3.13806 -0.00000 0.00000 -0.00001 -0.00001 3.13806 D101 -3.13854 -0.00000 -0.00029 -0.00004 -0.00033 -3.13888 D102 0.00773 -0.00000 -0.00070 -0.00009 -0.00080 0.00694 D103 0.00257 -0.00000 -0.00033 -0.00001 -0.00035 0.00223 D104 -3.13433 -0.00000 -0.00075 -0.00006 -0.00081 -3.13514 D105 3.13913 0.00000 0.00023 0.00006 0.00029 3.13942 D106 -0.00086 0.00000 0.00017 0.00004 0.00021 -0.00066 D107 -0.00199 0.00000 0.00027 0.00003 0.00030 -0.00170 D108 3.14119 0.00000 0.00021 0.00000 0.00022 3.14141 D109 -0.00139 -0.00000 0.00017 -0.00001 0.00016 -0.00123 D110 -3.14077 -0.00000 -0.00005 -0.00001 -0.00006 -3.14083 D111 3.13560 0.00000 0.00058 0.00003 0.00061 3.13621 D112 -0.00378 0.00000 0.00036 0.00004 0.00040 -0.00339 D113 0.00024 -0.00000 -0.00005 -0.00001 -0.00006 0.00018 D114 -3.14045 -0.00000 -0.00011 -0.00002 -0.00013 -3.14058 D115 3.14021 0.00000 0.00001 0.00001 0.00002 3.14023 D116 -0.00047 -0.00000 -0.00005 -0.00000 -0.00005 -0.00052 D117 -0.00042 0.00000 0.00006 0.00003 0.00008 -0.00033 D118 -3.14125 0.00000 -0.00006 0.00003 -0.00003 -3.14128 D119 3.13897 0.00000 0.00027 0.00002 0.00030 3.13927 D120 -0.00186 0.00000 0.00016 0.00003 0.00019 -0.00168 D121 0.00099 -0.00000 -0.00012 -0.00001 -0.00013 0.00086 D122 -3.14136 -0.00000 -0.00000 -0.00002 -0.00002 -3.14138 D123 -3.14151 -0.00000 -0.00006 -0.00000 -0.00006 -3.14157 D124 -0.00067 -0.00000 0.00006 -0.00001 0.00005 -0.00062 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.021586 0.000006 NO RMS Displacement 0.003217 0.000004 NO Predicted change in Energy=-6.323642D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750704 -1.704275 2.565670 2 9 0 -3.564270 -1.127416 1.732638 3 9 0 -6.999685 -1.093625 -1.438538 4 8 0 -0.863498 0.286738 -1.253207 5 7 0 -2.130526 2.033468 0.731688 6 7 0 1.549613 -1.021807 0.231300 7 7 0 -1.827143 2.735993 -0.379967 8 7 0 -3.506602 3.734374 0.741194 9 7 0 8.650896 0.931860 -1.675330 10 6 0 -1.553922 -0.210532 -0.135829 11 6 0 -0.885181 -1.562927 0.260384 12 6 0 -1.431138 0.800297 1.027179 13 6 0 -3.029498 -0.453376 -0.475224 14 6 0 -0.803831 -2.512541 -0.935995 15 6 0 0.478770 -1.383964 0.870012 16 6 0 -3.962309 -0.895724 0.463267 17 6 0 -3.507415 -0.240314 -1.769697 18 6 0 2.650161 -0.968378 1.056258 19 6 0 -5.297454 -1.118238 0.171580 20 6 0 -4.838986 -0.450047 -2.113687 21 6 0 -3.133286 2.639173 1.383876 22 6 0 2.402263 -1.307342 2.363415 23 6 0 -5.712876 -0.885956 -1.130679 24 6 0 3.945944 -0.567157 0.490806 25 6 0 -2.682296 3.743981 -0.331082 26 6 0 5.117360 -0.557117 1.262658 27 6 0 4.021810 -0.182069 -0.855500 28 6 0 6.327712 -0.172643 0.711546 29 6 0 5.227284 0.204051 -1.418367 30 6 0 6.389576 0.211374 -0.635826 31 6 0 7.636135 0.608491 -1.209029 32 1 0 -1.527200 -2.010843 1.025089 33 1 0 -0.373542 1.030095 1.180410 34 1 0 -1.847993 0.398648 1.950722 35 1 0 -0.148254 -2.098932 -1.703740 36 1 0 -1.795000 -2.673585 -1.367635 37 1 0 -0.404940 -3.479707 -0.619472 38 1 0 -1.063107 1.240843 -1.312950 39 1 0 -2.800880 0.092634 -2.521605 40 1 0 -5.984787 -1.460407 0.935997 41 1 0 -5.197564 -0.281589 -3.122822 42 1 0 -3.546738 2.258302 2.307464 43 1 0 3.085022 -1.344143 3.200252 44 1 0 -2.702231 4.508602 -1.095628 45 1 0 5.090948 -0.855584 2.305373 46 1 0 3.117079 -0.189694 -1.452759 47 1 0 7.227558 -0.169236 1.317244 48 1 0 5.274917 0.501060 -2.460685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432347 0.000000 3 F 8.745004 4.675423 0.000000 4 O 4.599304 4.267232 6.292260 0.000000 5 N 5.063171 3.612300 6.180397 2.931933 0.000000 6 N 2.559942 5.330756 8.711143 3.120762 4.809211 7 N 5.919295 4.733566 6.522403 2.773087 1.349577 8 N 7.143688 4.962187 6.345269 4.780149 2.187866 9 N 9.346033 12.847768 15.782881 9.545578 11.101636 10 C 3.852358 2.893673 5.668619 1.404456 2.473984 11 C 2.830272 3.087834 6.363469 2.390123 3.834980 12 C 3.660638 2.960405 6.377728 2.405434 1.448161 13 C 5.010161 2.369592 4.135248 2.417557 2.906748 14 C 3.915550 4.081690 6.376086 2.817827 5.020706 15 C 1.746941 4.141994 7.832049 3.016785 4.301907 16 C 5.223633 1.350340 3.589106 3.734585 3.465205 17 C 6.250613 3.613382 3.610229 2.744967 3.650046 18 C 2.535312 6.253153 9.967909 4.388023 5.654325 19 C 6.531103 2.332576 2.343220 4.864559 4.502933 20 C 7.396898 4.108278 2.353431 4.133737 4.647555 21 C 5.945381 3.807175 6.070325 4.200011 1.340804 22 C 1.710588 6.002480 10.143823 5.127011 5.862569 23 C 7.490695 3.587952 1.339321 4.990660 4.982438 24 C 3.975885 7.632781 11.126829 5.186661 6.613982 25 C 7.061172 5.363518 6.577897 4.013834 2.088010 26 C 4.699096 8.713026 12.426065 6.543114 7.715239 27 C 4.972087 8.070981 11.074485 4.923838 6.728967 28 C 6.073442 9.990271 13.531097 7.468921 8.741231 29 C 6.289200 9.433613 12.295656 6.093583 7.880791 30 C 6.761373 10.318964 13.476634 7.279693 8.819425 31 C 8.185744 11.709647 14.736251 8.505836 10.059056 32 H 2.766987 2.330390 6.071148 3.303031 4.099578 33 H 3.264912 3.891086 7.434706 2.591356 2.072463 34 H 3.399069 2.306955 6.344596 3.353642 2.058763 35 H 4.380838 4.941831 6.929869 2.531003 5.190129 36 H 4.784460 3.890070 5.439674 3.105528 5.164890 37 H 3.825284 4.587707 7.060801 3.846817 5.932822 38 H 5.196857 4.597834 6.380319 0.976591 2.438890 39 H 6.459334 4.491088 4.495576 2.323781 3.847093 40 H 6.934129 2.569908 2.608249 5.837185 5.206173 41 H 8.352537 5.192164 2.596893 4.754218 5.442744 42 H 5.851213 3.434213 6.098425 4.874958 2.130558 43 H 2.445696 6.812777 11.103263 6.171214 6.686105 44 H 7.995480 6.364503 7.068992 4.607592 3.129252 45 H 4.430097 8.678405 12.659264 7.030208 7.935540 46 H 4.903209 7.460998 10.157077 4.013951 6.103410 47 H 6.772337 10.842242 14.521132 8.501783 9.631641 48 H 7.113105 9.918020 12.419890 6.259719 8.208539 6 7 8 9 10 6 N 0.000000 7 N 5.088928 0.000000 8 N 6.960356 2.252632 0.000000 9 N 7.607909 10.710843 12.708203 0.000000 10 C 3.228758 2.969220 4.488253 10.383325 0.000000 11 C 2.494369 4.447253 5.929961 10.045283 1.559863 12 C 3.583066 2.425654 3.605295 10.438787 1.545780 13 C 4.668034 3.409811 4.386862 11.823313 1.533456 14 C 3.020524 5.376193 7.010127 10.089717 2.549931 15 C 1.298389 4.884028 6.488234 8.867099 2.553526 16 C 5.518241 4.296434 4.660764 12.923103 2.574632 17 C 5.494383 3.689589 4.701353 12.215049 2.546870 18 C 1.376451 5.985929 7.753765 6.861581 4.435055 19 C 6.848006 5.215588 5.203793 14.218665 3.864254 20 C 6.829353 4.714641 5.237841 13.567562 3.841996 21 C 6.054812 2.196935 1.323583 12.293926 3.595096 22 C 2.313970 6.462397 7.935061 7.769871 4.806309 23 C 7.390344 5.364794 5.451514 14.488583 4.329298 24 C 2.452846 6.708023 8.608502 5.392195 5.546925 25 C 6.398285 1.322768 1.352534 11.753989 4.116980 26 C 3.742788 7.859320 9.646842 4.830600 6.825093 27 C 2.828083 6.553736 8.635099 4.831293 5.622057 28 C 4.876674 8.726581 10.582032 3.509171 7.927145 29 C 4.213004 7.566634 9.664764 3.509537 6.913866 30 C 5.069308 8.599630 10.594435 2.590991 7.970393 31 C 6.463603 9.734846 11.736060 1.162645 9.288687 32 H 3.327923 4.959496 6.083268 10.933682 2.142327 33 H 2.968103 2.730901 4.161984 9.466012 2.159847 34 H 4.064213 3.300868 3.916761 11.120217 2.193462 35 H 2.790579 5.286544 7.161262 9.306533 2.828480 36 H 4.058497 5.499097 6.959791 11.054893 2.764434 37 H 3.253515 6.380827 7.969610 10.128422 3.498796 38 H 3.785577 1.920855 4.050664 9.725669 1.932099 39 H 5.267566 3.538662 4.940260 11.513629 2.709011 40 H 7.579983 6.052069 5.758915 15.058060 4.726898 41 H 7.571159 5.290445 5.823911 13.976678 4.712039 42 H 6.406432 3.226063 2.152581 12.899782 4.004515 43 H 3.357985 7.320849 8.676855 7.741476 5.825316 44 H 7.101009 2.102402 2.149501 11.917325 4.950763 45 H 4.107368 8.244420 9.870778 5.631534 7.108436 46 H 2.446511 5.844301 8.005304 5.650712 4.853142 47 H 5.843391 9.659631 11.436442 3.491963 8.900984 48 H 4.841880 7.730690 9.890472 3.492793 7.248749 11 12 13 14 15 11 C 0.000000 12 C 2.543790 0.000000 13 C 2.523949 2.526591 0.000000 14 C 1.529610 3.901597 3.066931 0.000000 15 C 1.504672 2.905761 3.870866 2.486044 0.000000 16 C 3.155160 3.098597 1.395196 3.814186 4.486313 17 C 3.570245 3.635424 1.396230 3.628697 4.915860 18 C 3.672267 4.448152 5.905014 4.275929 2.218634 19 C 4.435514 4.400139 2.450310 4.833575 5.824361 20 C 4.744185 4.800190 2.441069 4.682234 6.168727 21 C 4.896311 2.531009 3.609832 6.111327 5.431081 22 C 3.910927 4.574126 6.187985 4.755802 2.436380 23 C 5.069516 5.082625 2.795937 5.175172 6.525892 24 C 4.938058 5.574104 7.042936 5.327349 3.582215 25 C 5.634069 3.474989 4.214159 6.560382 6.142539 26 C 6.168202 6.691850 8.330805 6.611979 4.728040 27 C 5.218288 5.851851 7.066764 5.359514 4.120082 28 C 7.359501 7.825982 9.436345 7.684297 5.975159 29 C 6.580475 7.118342 8.336437 6.632263 5.505167 30 C 7.541447 8.017230 9.443868 7.697722 6.304782 31 C 8.915551 9.340923 10.743452 9.002689 7.714931 32 H 1.094345 2.812781 2.633162 2.149608 2.107355 33 H 2.798568 1.093068 3.463512 4.149047 2.578849 34 H 2.762612 1.089964 2.829685 4.230654 3.124015 35 H 2.165213 4.184404 3.538174 1.091002 2.743818 36 H 2.170663 4.235019 2.692529 1.093007 3.440962 37 H 2.163058 4.699252 4.008465 1.093028 2.718758 38 H 3.219964 2.409509 2.727428 3.781166 3.745975 39 H 3.761682 3.869217 2.130274 3.645449 4.943634 40 H 5.145187 5.084763 3.426279 5.608355 6.464346 41 H 5.628904 5.707797 3.426339 5.391127 7.027000 42 H 5.086867 2.870658 3.919705 6.387841 5.615790 43 H 4.945018 5.451290 7.189572 5.796281 3.496305 44 H 6.481042 4.457972 5.011310 7.275016 6.978886 45 H 6.355819 6.849331 8.592738 6.928232 4.859180 46 H 4.564944 5.274130 6.229407 4.586524 3.712441 47 H 8.299148 8.717634 10.416376 8.664374 6.871806 48 H 7.043513 7.564781 8.591643 6.953967 6.135950 16 17 18 19 20 16 C 0.000000 17 C 2.371206 0.000000 18 C 6.639403 6.814091 0.000000 19 C 1.384632 2.782723 7.998105 0.000000 20 C 2.758239 1.391186 8.148898 2.424689 0.000000 21 C 3.745703 4.286775 6.824223 4.502380 4.968465 22 C 6.654905 7.290093 1.372956 8.007842 8.556581 23 C 2.367540 2.385216 8.644644 1.386510 1.385643 24 C 7.915123 7.795464 1.469615 9.265311 9.163628 25 C 4.878143 4.315673 7.250250 5.543725 5.041712 26 C 9.121078 9.147803 2.509743 10.486833 10.513801 27 C 8.123706 7.584746 2.480831 9.422313 8.953689 28 C 10.318382 10.143514 3.778413 11.676052 11.521894 29 C 9.444505 8.753049 3.760310 10.725973 10.111435 30 C 10.468772 9.971967 4.270619 11.790099 11.344697 31 C 11.814530 11.189885 5.698945 13.121181 12.552591 32 H 2.736583 3.855756 4.305583 3.967371 4.822440 33 H 4.135495 4.487564 3.626580 5.466075 5.743003 34 H 2.891064 4.123527 4.785625 4.167142 5.117201 35 H 4.548697 3.839632 4.089849 5.567121 4.988972 36 H 3.348167 3.002471 5.342513 4.129827 3.842729 37 H 4.528152 4.630555 4.295170 5.489898 5.574251 38 H 4.015625 2.894320 4.927693 5.069398 4.213971 39 H 3.351899 1.084164 6.606110 3.866825 2.148203 40 H 2.152385 3.866106 8.649791 1.083439 3.410903 41 H 3.842272 2.165469 8.917577 3.400448 1.084117 42 H 3.677178 4.782036 7.097784 4.362113 5.343373 43 H 7.573442 8.329409 2.219688 8.915704 9.582654 44 H 5.764086 4.863629 7.954622 6.324739 5.494576 45 H 9.238854 9.535020 2.744168 10.608532 10.876403 46 H 7.367996 6.632265 2.668244 8.620037 7.987714 47 H 11.245896 11.170224 4.653956 12.613051 12.547973 48 H 9.789119 8.840615 4.627903 11.014807 10.164450 21 22 23 24 25 21 C 0.000000 22 C 6.868536 0.000000 23 C 5.040219 8.845436 0.000000 24 C 7.822635 2.537221 9.799166 0.000000 25 C 2.089275 7.656952 5.591072 7.949526 0.000000 26 C 8.848962 3.024278 11.096406 1.402881 9.048430 27 C 8.010593 3.774995 9.763979 1.402351 7.786778 28 C 9.892867 4.407422 12.201572 2.424291 9.879638 29 C 9.147761 4.956504 10.998091 2.425188 8.733542 30 C 10.032861 5.215420 12.162169 2.801204 9.740177 31 C 11.261761 6.620135 13.432632 4.229550 10.819986 32 H 4.932635 4.210310 4.840722 5.685508 6.024238 33 H 3.201050 3.816831 6.125429 4.656686 3.870418 34 H 2.644475 4.598411 5.107109 6.052589 4.134482 35 H 6.394797 4.865542 5.724048 4.891301 6.514997 36 H 6.130842 5.779651 4.312948 6.391344 6.561013 37 H 6.992708 4.636504 5.929845 5.352182 7.579656 38 H 3.676118 5.658418 5.116332 5.622543 3.138716 39 H 4.674199 7.272967 3.372245 7.418192 4.259670 40 H 5.013802 8.509028 2.162193 9.980757 6.292661 41 H 5.753471 9.429121 2.144631 9.835832 5.506869 42 H 1.081213 6.935961 5.138029 8.211197 3.149036 43 H 7.604826 1.080653 9.816818 2.947201 8.462935 44 H 3.135046 8.476204 6.177902 8.513420 1.081468 45 H 8.983347 2.726992 11.337107 2.164921 9.409050 46 H 7.424018 4.040208 8.863218 2.146378 7.096810 47 H 10.734929 5.066876 13.189422 3.407394 10.781254 48 H 9.489471 5.898678 11.154566 3.408600 8.852626 26 27 28 29 30 26 C 0.000000 27 C 2.414019 0.000000 28 C 1.384376 2.787993 0.000000 29 C 2.789150 1.385308 2.426802 0.000000 30 C 2.411090 2.410264 1.402393 1.401194 0.000000 31 C 3.716464 3.716627 2.451682 2.451521 1.428346 32 H 6.805876 6.137796 8.073223 7.516602 8.388816 33 H 5.716294 4.993334 6.824457 6.229386 7.050445 34 H 7.064210 6.531975 8.288792 7.838889 8.636136 35 H 6.237260 4.667259 7.175119 5.855048 7.015780 36 H 7.692763 6.348638 8.749637 7.589193 8.708950 37 H 6.525316 5.525056 7.618194 6.777187 7.732386 38 H 6.932863 5.300029 7.792350 6.376133 7.553859 39 H 8.800077 7.028546 9.687870 8.104380 9.382683 40 H 11.143622 10.245759 12.381694 11.576873 12.585322 41 H 11.211870 9.494604 12.146861 10.574426 11.861281 42 H 9.169777 8.558193 10.293746 9.751166 10.563296 43 H 2.916176 4.321703 4.252189 5.321451 5.296717 44 H 9.610881 8.201998 10.330527 9.028318 10.066704 45 H 1.084912 3.404086 2.129854 3.873972 3.387549 46 H 3.392582 1.084119 3.872037 2.146901 3.396685 47 H 2.146244 3.872700 1.084714 3.409400 2.159065 48 H 3.873996 2.147920 3.409589 1.084854 2.157890 31 32 33 34 35 31 C 0.000000 32 H 9.788713 0.000000 33 H 8.369115 3.256126 0.000000 34 H 9.998837 2.601029 1.779357 0.000000 35 H 8.256609 3.058719 4.261442 4.741531 0.000000 36 H 9.987166 2.497213 4.714904 4.522490 1.776222 37 H 9.039902 2.474189 4.855808 4.871338 1.774279 38 H 8.722813 4.031783 2.595527 3.460766 3.484792 39 H 10.531868 4.315775 4.525010 4.582941 3.536706 40 H 13.943134 4.492327 6.143973 4.647453 6.437472 41 H 13.006101 5.802332 6.596174 6.117451 5.550861 42 H 11.838254 4.893733 3.584400 2.543878 6.828246 43 H 6.630775 5.142802 4.656010 5.378966 5.922239 44 H 11.050137 6.955667 4.764783 5.186684 7.110000 45 H 4.579576 6.839126 5.889141 7.060296 6.713281 46 H 4.595472 5.570067 4.539372 6.048286 3.790855 47 H 2.674668 8.951126 7.696352 9.115339 8.200773 48 H 2.674609 8.045439 6.741108 8.378953 6.061659 36 37 38 39 40 36 H 0.000000 37 H 1.772525 0.000000 38 H 3.982639 4.816398 0.000000 39 H 3.161552 4.703218 2.408130 0.000000 40 H 4.932832 6.134472 6.047930 4.950172 0.000000 41 H 4.514396 6.282035 4.763106 2.499120 4.299226 42 H 6.395190 7.166770 4.506778 5.344748 4.653365 43 H 6.815249 5.597389 6.652677 8.333536 9.348893 44 H 7.244368 8.325704 3.662268 4.641542 7.108568 45 H 8.013264 6.756148 7.440408 9.299451 11.176445 46 H 5.505042 4.891132 4.420400 6.020331 9.495516 47 H 9.740990 8.541962 8.811434 10.741271 13.280758 48 H 7.826676 7.176166 6.483450 8.086348 11.923328 41 42 43 44 45 41 H 0.000000 42 H 6.218061 0.000000 43 H 10.474327 7.599666 0.000000 44 H 5.769067 4.166303 9.284476 0.000000 45 H 11.646814 9.181826 2.250165 10.053604 0.000000 46 H 8.481206 8.033581 4.794194 7.487716 4.296874 47 H 13.195093 11.088685 4.699652 11.238542 2.452055 48 H 10.522539 10.180607 6.344023 9.030984 4.958794 46 47 48 46 H 0.000000 47 H 4.956750 0.000000 48 H 2.479783 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): 0.2758027 0.0624377 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 3094.6746804654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= 0.000015 -0.000140 0.000041 Rot= 1.000000 -0.000117 -0.000011 0.000017 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= 41649228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3525 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2834. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1445 721. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75085452 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 0.000016712 -0.000005387 0.000034155 2 9 0.000004217 -0.000004027 0.000006596 3 9 0.000030237 0.000005457 0.000007201 4 8 -0.000002079 0.000018384 0.000021566 5 7 0.000050619 -0.000008686 -0.000025466 6 7 -0.000010294 -0.000001078 -0.000021656 7 7 -0.000001416 -0.000013310 0.000004768 8 7 -0.000020351 0.000010299 0.000028505 9 7 0.000022382 0.000010193 -0.000017428 10 6 -0.000017743 0.000031366 -0.000033034 11 6 0.000002228 -0.000030972 -0.000001685 12 6 -0.000010299 0.000003779 0.000033609 13 6 0.000015055 -0.000004064 0.000041904 14 6 0.000002807 0.000005650 -0.000000127 15 6 -0.000007595 0.000001131 -0.000022715 16 6 -0.000015008 0.000004649 -0.000033884 17 6 -0.000013742 -0.000002652 -0.000014463 18 6 0.000009099 -0.000005847 0.000009268 19 6 0.000029301 -0.000002633 0.000022302 20 6 0.000025497 0.000011020 -0.000000681 21 6 -0.000036310 0.000013779 0.000003981 22 6 -0.000000703 0.000000251 -0.000016315 23 6 -0.000055397 -0.000007738 -0.000013041 24 6 -0.000000045 0.000003760 0.000002283 25 6 0.000010269 -0.000013992 0.000005644 26 6 -0.000009073 -0.000012174 0.000015354 27 6 0.000003996 0.000002908 -0.000007590 28 6 0.000030849 0.000004911 -0.000000634 29 6 -0.000011758 0.000004929 -0.000017600 30 6 -0.000002719 0.000001212 -0.000004704 31 6 -0.000029801 -0.000010323 0.000029472 32 1 -0.000007678 0.000008335 -0.000007043 33 1 0.000000527 -0.000007990 -0.000007256 34 1 0.000006499 0.000004368 -0.000003149 35 1 0.000002457 0.000001447 -0.000005134 36 1 0.000004441 0.000001552 -0.000001457 37 1 -0.000000599 0.000003476 -0.000001113 38 1 -0.000004279 -0.000016210 0.000000183 39 1 -0.000004114 0.000003780 -0.000002014 40 1 -0.000006780 -0.000000776 -0.000005380 41 1 -0.000003158 0.000003065 -0.000000893 42 1 0.000010036 -0.000010123 -0.000000057 43 1 -0.000001137 -0.000007174 0.000000625 44 1 0.000002144 -0.000001129 0.000007022 45 1 -0.000006666 0.000002750 -0.000010548 46 1 0.000001277 0.000002595 0.000001193 47 1 -0.000002579 -0.000000945 -0.000004232 48 1 0.000000675 0.000002185 0.000003666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055397 RMS 0.000014845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031520 RMS 0.000007672 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -7.23D-08 DEPred=-6.32D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.21D-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 --- 0.00001 0.00167 0.00365 0.00511 0.00602 Eigenvalues --- 0.00826 0.01004 0.01301 0.01370 0.01519 Eigenvalues --- 0.01746 0.01802 0.01912 0.02001 0.02062 Eigenvalues --- 0.02075 0.02134 0.02141 0.02177 0.02179 Eigenvalues --- 0.02181 0.02187 0.02202 0.02212 0.02216 Eigenvalues --- 0.02239 0.02247 0.02270 0.02277 0.02286 Eigenvalues --- 0.02404 0.02501 0.02525 0.02903 0.03901 Eigenvalues --- 0.04787 0.04948 0.05030 0.05521 0.05623 Eigenvalues --- 0.05701 0.05849 0.06055 0.06265 0.06698 Eigenvalues --- 0.07206 0.08136 0.08907 0.09377 0.12676 Eigenvalues --- 0.14508 0.15769 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16003 0.16007 0.16036 Eigenvalues --- 0.16067 0.16154 0.16319 0.16818 0.17124 Eigenvalues --- 0.17969 0.18766 0.20838 0.21983 0.22322 Eigenvalues --- 0.22603 0.23048 0.23464 0.24044 0.24169 Eigenvalues --- 0.24301 0.24744 0.24899 0.25011 0.25020 Eigenvalues --- 0.25204 0.25382 0.25665 0.26007 0.26337 Eigenvalues --- 0.27698 0.27991 0.29216 0.29775 0.31837 Eigenvalues --- 0.32253 0.33564 0.33885 0.34437 0.34474 Eigenvalues --- 0.34525 0.34710 0.34840 0.35122 0.35273 Eigenvalues --- 0.35406 0.35407 0.35467 0.35491 0.35544 Eigenvalues --- 0.35614 0.35674 0.35891 0.35950 0.36489 Eigenvalues --- 0.37011 0.41343 0.41726 0.42413 0.42882 Eigenvalues --- 0.43375 0.44126 0.45418 0.46090 0.46483 Eigenvalues --- 0.46782 0.47397 0.47600 0.47719 0.47827 Eigenvalues --- 0.48342 0.48916 0.49630 0.52309 0.52889 Eigenvalues --- 0.53561 0.56066 0.56924 0.61281 0.63422 Eigenvalues --- 0.65193 0.65901 1.27805 Eigenvalue 1 is 1.35D-05 Eigenvector: D91 D92 D89 D90 D104 1 -0.50818 -0.50711 -0.47719 -0.47612 -0.06529 D102 D86 D4 D111 D88 1 -0.06423 -0.06419 0.05347 0.05013 -0.03438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.71068269D-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: 1.91288 -0.44333 0.73140 -1.20095 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01044204 RMS(Int)= 0.00005241 Iteration 2 RMS(Cart)= 0.00008742 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 3.30124 0.00003 -0.00028 0.00016 -0.00012 3.30112 R2 3.23254 -0.00001 0.00000 -0.00004 -0.00003 3.23251 R3 2.55177 0.00001 -0.00006 0.00004 -0.00003 2.55175 R4 2.53095 -0.00003 0.00005 -0.00006 -0.00001 2.53094 R5 2.65404 -0.00002 0.00010 -0.00007 0.00002 2.65406 R6 1.84549 -0.00002 0.00004 -0.00003 0.00001 1.84550 R7 2.55033 -0.00002 0.00006 -0.00004 0.00002 2.55035 R8 2.73663 -0.00002 0.00001 -0.00004 -0.00003 2.73660 R9 2.53375 0.00003 -0.00004 0.00005 0.00001 2.53376 R10 2.45360 0.00001 0.00003 -0.00001 0.00002 2.45362 R11 2.60111 0.00001 -0.00002 0.00005 0.00003 2.60115 R12 2.49967 0.00000 0.00003 -0.00001 0.00002 2.49969 R13 2.50121 -0.00001 -0.00000 -0.00001 -0.00001 2.50120 R14 2.55592 0.00002 -0.00008 0.00006 -0.00002 2.55589 R15 2.19708 0.00003 -0.00001 0.00002 0.00001 2.19709 R16 2.94771 0.00002 -0.00009 0.00008 -0.00001 2.94770 R17 2.92110 0.00000 0.00002 0.00001 0.00003 2.92113 R18 2.89781 -0.00001 0.00009 -0.00003 0.00007 2.89788 R19 2.89054 -0.00001 0.00005 -0.00002 0.00003 2.89057 R20 2.84342 -0.00000 0.00004 -0.00001 0.00003 2.84344 R21 2.06801 -0.00000 -0.00001 -0.00001 -0.00002 2.06799 R22 2.06560 -0.00000 -0.00000 -0.00000 -0.00001 2.06559 R23 2.05973 -0.00001 0.00001 -0.00002 -0.00001 2.05972 R24 2.63654 -0.00001 0.00011 -0.00005 0.00006 2.63660 R25 2.63849 0.00002 -0.00008 0.00006 -0.00002 2.63847 R26 2.06170 0.00000 -0.00001 0.00001 0.00000 2.06170 R27 2.06548 -0.00000 0.00001 -0.00001 -0.00001 2.06547 R28 2.06552 -0.00000 -0.00001 -0.00000 -0.00001 2.06551 R29 2.61658 -0.00001 -0.00004 -0.00001 -0.00005 2.61653 R30 2.62896 -0.00001 0.00007 -0.00004 0.00003 2.62899 R31 2.04877 -0.00000 0.00001 -0.00000 0.00000 2.04878 R32 2.59451 -0.00001 0.00006 -0.00002 0.00004 2.59455 R33 2.77717 -0.00000 0.00012 -0.00002 0.00010 2.77727 R34 2.62012 0.00001 0.00004 0.00001 0.00005 2.62017 R35 2.04740 0.00000 0.00001 0.00000 0.00001 2.04741 R36 2.61849 0.00001 -0.00007 0.00004 -0.00003 2.61845 R37 2.04868 0.00000 -0.00000 0.00001 0.00001 2.04869 R38 2.04320 -0.00000 0.00000 -0.00001 -0.00001 2.04319 R39 2.04214 0.00000 -0.00006 0.00001 -0.00005 2.04209 R40 2.65106 0.00000 0.00007 -0.00000 0.00007 2.65113 R41 2.65006 0.00001 0.00004 0.00002 0.00006 2.65012 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00001 -0.00007 0.00003 -0.00003 2.61606 R44 2.05019 -0.00001 0.00001 -0.00002 -0.00001 2.05017 R45 2.61785 -0.00000 -0.00001 -0.00001 -0.00002 2.61783 R46 2.04869 -0.00000 -0.00004 -0.00001 -0.00004 2.04864 R47 2.65014 0.00000 0.00004 -0.00000 0.00004 2.65018 R48 2.04981 -0.00000 0.00001 -0.00001 -0.00000 2.04981 R49 2.64787 0.00001 -0.00005 0.00003 -0.00002 2.64785 R50 2.05008 -0.00000 0.00002 -0.00001 0.00001 2.05008 R51 2.69918 -0.00001 -0.00002 -0.00003 -0.00004 2.69914 A1 1.56377 -0.00000 0.00004 -0.00003 0.00001 1.56378 A2 1.86932 -0.00000 -0.00007 0.00001 -0.00006 1.86925 A3 2.09761 0.00001 -0.00004 0.00004 0.00000 2.09761 A4 1.91095 0.00001 0.00000 0.00000 0.00001 1.91095 A5 2.27394 -0.00001 0.00002 -0.00005 -0.00003 2.27391 A6 1.95565 -0.00001 0.00003 -0.00001 0.00002 1.95568 A7 1.79354 -0.00001 -0.00004 -0.00000 -0.00005 1.79349 A8 1.79151 -0.00002 0.00002 -0.00004 -0.00002 1.79149 A9 1.87371 0.00001 -0.00007 0.00004 -0.00003 1.87369 A10 1.90499 -0.00001 -0.00004 0.00001 -0.00003 1.90496 A11 1.93160 -0.00000 -0.00000 0.00001 0.00000 1.93160 A12 1.91962 -0.00001 0.00009 -0.00010 -0.00001 1.91961 A13 1.90864 -0.00001 0.00008 -0.00003 0.00005 1.90869 A14 1.92465 0.00001 -0.00007 0.00008 0.00001 1.92466 A15 1.94162 0.00002 -0.00005 0.00008 0.00002 1.94164 A16 1.96971 -0.00000 0.00013 -0.00005 0.00008 1.96978 A17 1.85546 -0.00001 0.00005 -0.00010 -0.00005 1.85542 A18 1.92040 -0.00001 0.00012 -0.00009 0.00003 1.92043 A19 1.90038 0.00000 -0.00006 0.00007 0.00000 1.90038 A20 1.87273 0.00001 -0.00020 0.00010 -0.00010 1.87263 A21 1.94439 -0.00002 0.00006 -0.00005 0.00001 1.94440 A22 1.89321 0.00001 0.00001 0.00001 0.00002 1.89323 A23 1.87756 0.00000 -0.00005 0.00003 -0.00002 1.87754 A24 1.89632 -0.00001 0.00002 -0.00006 -0.00004 1.89628 A25 1.94567 0.00001 -0.00004 0.00005 0.00001 1.94567 A26 1.90575 -0.00000 0.00001 0.00001 0.00002 1.90577 A27 2.14681 0.00001 -0.00013 0.00009 -0.00004 2.14677 A28 2.10645 -0.00001 0.00006 -0.00004 0.00002 2.10647 A29 2.02992 -0.00001 0.00006 -0.00005 0.00002 2.02994 A30 1.92517 0.00000 -0.00000 0.00003 0.00002 1.92519 A31 1.93063 0.00000 -0.00009 0.00004 -0.00006 1.93058 A32 1.92010 -0.00001 0.00003 -0.00004 -0.00001 1.92009 A33 1.89955 -0.00000 -0.00002 0.00001 -0.00001 1.89954 A34 1.89647 0.00000 0.00007 -0.00002 0.00005 1.89652 A35 1.89117 0.00000 0.00002 -0.00001 0.00001 1.89118 A36 1.98258 -0.00000 0.00003 -0.00001 0.00001 1.98260 A37 2.10896 0.00002 -0.00019 0.00006 -0.00013 2.10883 A38 2.19135 -0.00002 0.00017 -0.00004 0.00012 2.19147 A39 2.08248 -0.00001 0.00003 -0.00002 0.00001 2.08249 A40 2.04282 -0.00000 0.00004 -0.00003 0.00001 2.04283 A41 2.15789 0.00001 -0.00008 0.00005 -0.00003 2.15786 A42 2.13396 0.00000 -0.00001 0.00002 0.00000 2.13396 A43 2.05645 0.00000 -0.00004 0.00002 -0.00002 2.05643 A44 2.09275 -0.00001 0.00006 -0.00004 0.00002 2.09277 A45 2.00057 0.00000 -0.00008 0.00000 -0.00008 2.00049 A46 2.07713 0.00001 -0.00002 0.00004 0.00002 2.07715 A47 2.20548 -0.00001 0.00011 -0.00004 0.00006 2.20555 A48 2.04862 0.00000 0.00000 0.00000 0.00001 2.04863 A49 2.11046 0.00001 0.00000 0.00004 0.00004 2.11050 A50 2.12411 -0.00001 -0.00000 -0.00004 -0.00005 2.12406 A51 2.06651 0.00000 -0.00004 0.00002 -0.00002 2.06650 A52 2.12154 0.00000 0.00000 0.00001 0.00001 2.12155 A53 2.09514 -0.00000 0.00003 -0.00003 0.00001 2.09514 A54 1.92682 0.00001 -0.00000 0.00002 0.00001 1.92684 A55 2.14404 -0.00001 0.00014 -0.00011 0.00003 2.14406 A56 2.21230 0.00001 -0.00013 0.00010 -0.00004 2.21226 A57 1.92217 0.00001 -0.00001 0.00005 0.00004 1.92221 A58 2.10661 -0.00001 -0.00019 -0.00005 -0.00024 2.10636 A59 2.25441 -0.00000 0.00020 0.00000 0.00020 2.25462 A60 2.06893 0.00000 -0.00007 0.00003 -0.00003 2.06890 A61 2.08479 0.00000 0.00001 0.00001 0.00002 2.08481 A62 2.12947 -0.00001 0.00006 -0.00004 0.00002 2.12948 A63 2.12528 -0.00001 0.00019 -0.00006 0.00012 2.12540 A64 2.08524 0.00001 -0.00005 0.00004 -0.00001 2.08523 A65 2.07267 0.00001 -0.00014 0.00003 -0.00011 2.07255 A66 2.00192 0.00002 0.00002 0.00003 0.00005 2.00197 A67 2.12300 -0.00001 -0.00004 -0.00002 -0.00006 2.12294 A68 2.15826 -0.00001 0.00002 -0.00001 0.00001 2.15827 A69 2.10947 -0.00000 0.00004 -0.00001 0.00003 2.10951 A70 2.10191 -0.00001 0.00030 -0.00004 0.00026 2.10217 A71 2.07179 0.00001 -0.00034 0.00005 -0.00029 2.07150 A72 2.11027 -0.00000 0.00008 0.00000 0.00008 2.11035 A73 2.07353 -0.00000 -0.00002 -0.00000 -0.00002 2.07351 A74 2.09938 0.00000 -0.00006 0.00000 -0.00006 2.09933 A75 2.09104 -0.00001 0.00008 -0.00004 0.00004 2.09108 A76 2.09886 0.00001 -0.00007 0.00001 -0.00005 2.09881 A77 2.09328 0.00000 -0.00001 0.00002 0.00001 2.09329 A78 2.09019 -0.00001 0.00005 -0.00004 0.00001 2.09020 A79 2.10006 0.00000 -0.00009 0.00003 -0.00006 2.10000 A80 2.09293 0.00000 0.00005 0.00001 0.00005 2.09298 A81 2.09272 0.00001 -0.00010 0.00006 -0.00005 2.09267 A82 2.09462 -0.00001 0.00006 -0.00005 0.00001 2.09463 A83 2.09585 0.00000 0.00004 -0.00001 0.00003 2.09588 A84 3.14137 0.00001 0.00002 0.00011 0.00013 3.14150 A85 3.14141 0.00000 0.00006 0.00001 0.00007 3.14148 D1 0.00677 0.00000 0.00002 0.00003 0.00005 0.00682 D2 3.12355 0.00000 0.00025 0.00003 0.00028 3.12383 D3 -0.00402 0.00000 0.00026 -0.00005 0.00021 -0.00381 D4 3.13704 0.00000 0.00207 -0.00001 0.00206 3.13910 D5 -2.80968 -0.00000 -0.00025 0.00003 -0.00022 -2.80990 D6 -0.72956 -0.00001 -0.00020 -0.00006 -0.00026 -0.72982 D7 1.39167 0.00000 -0.00031 0.00004 -0.00026 1.39140 D8 3.10561 -0.00000 -0.00016 -0.00005 -0.00021 3.10539 D9 -0.00001 0.00000 0.00023 -0.00009 0.00014 0.00014 D10 -0.98494 0.00001 0.00011 -0.00011 0.00000 -0.98494 D11 1.10152 -0.00000 0.00018 -0.00021 -0.00002 1.10150 D12 -3.12228 0.00000 0.00017 -0.00017 -0.00000 -3.12228 D13 2.11218 0.00000 -0.00037 -0.00006 -0.00043 2.11174 D14 -2.08454 -0.00001 -0.00030 -0.00016 -0.00046 -2.08501 D15 -0.02516 -0.00000 -0.00031 -0.00012 -0.00044 -0.02560 D16 -0.00515 -0.00000 -0.00019 0.00006 -0.00013 -0.00528 D17 -3.13945 -0.00000 0.00008 -0.00003 0.00005 -3.13940 D18 -3.10596 -0.00000 0.00025 0.00002 0.00027 -3.10569 D19 0.04292 0.00000 0.00052 -0.00007 0.00045 0.04337 D20 -0.00747 -0.00000 -0.00030 -0.00001 -0.00031 -0.00778 D21 -3.12288 -0.00000 -0.00053 -0.00001 -0.00054 -3.12342 D22 0.00434 0.00000 0.00052 -0.00003 0.00049 0.00483 D23 -3.13591 0.00000 -0.00056 0.00001 -0.00054 -3.13645 D24 0.00520 -0.00000 -0.00020 0.00009 -0.00011 0.00509 D25 -3.14122 -0.00000 -0.00005 0.00001 -0.00005 -3.14127 D26 0.00772 0.00000 0.00006 -0.00000 0.00006 0.00777 D27 -3.14152 -0.00000 -0.00022 0.00009 -0.00013 3.14154 D28 -0.00818 -0.00000 0.00010 -0.00006 0.00004 -0.00814 D29 3.13835 -0.00000 -0.00006 0.00003 -0.00003 3.13832 D30 -0.92315 0.00000 0.00037 0.00000 0.00037 -0.92278 D31 1.24530 -0.00001 0.00058 -0.00009 0.00049 1.24579 D32 -2.98957 -0.00000 0.00044 -0.00006 0.00038 -2.98919 D33 -2.99385 0.00001 0.00040 0.00003 0.00043 -2.99342 D34 -0.82540 -0.00000 0.00061 -0.00007 0.00055 -0.82485 D35 1.22292 0.00000 0.00047 -0.00003 0.00044 1.22336 D36 1.17335 0.00000 0.00037 0.00002 0.00039 1.17374 D37 -2.94139 -0.00001 0.00059 -0.00008 0.00051 -2.94088 D38 -0.89307 -0.00000 0.00044 -0.00004 0.00040 -0.89267 D39 1.16630 0.00000 0.00005 0.00006 0.00011 1.16641 D40 -0.91832 0.00000 -0.00001 0.00012 0.00010 -0.91822 D41 -3.01925 -0.00000 -0.00001 0.00011 0.00010 -3.01915 D42 -3.06551 0.00000 0.00000 0.00005 0.00006 -3.06546 D43 1.13305 0.00000 -0.00006 0.00011 0.00005 1.13310 D44 -0.96788 0.00000 -0.00005 0.00010 0.00005 -0.96783 D45 -0.95914 -0.00000 0.00012 -0.00000 0.00012 -0.95902 D46 -3.04376 -0.00000 0.00006 0.00005 0.00011 -3.04365 D47 1.13850 -0.00000 0.00006 0.00005 0.00011 1.13861 D48 -3.09541 0.00000 0.00003 0.00005 0.00008 -3.09533 D49 0.05013 0.00000 -0.00022 0.00017 -0.00005 0.05008 D50 1.12713 -0.00000 0.00006 0.00002 0.00008 1.12721 D51 -2.01051 -0.00000 -0.00019 0.00014 -0.00005 -2.01056 D52 -0.98581 0.00000 -0.00007 0.00012 0.00005 -0.98576 D53 2.15973 0.00000 -0.00032 0.00024 -0.00008 2.15965 D54 1.12669 0.00000 0.00065 -0.00006 0.00059 1.12728 D55 -0.97581 -0.00000 0.00073 -0.00011 0.00063 -0.97519 D56 -3.06460 0.00000 0.00075 -0.00009 0.00066 -3.06394 D57 -1.06938 0.00000 0.00043 0.00002 0.00045 -1.06893 D58 3.11130 0.00000 0.00052 -0.00003 0.00048 3.11178 D59 1.02251 0.00000 0.00053 -0.00002 0.00052 1.02303 D60 -3.11730 -0.00000 0.00065 -0.00010 0.00055 -3.11675 D61 1.06338 -0.00000 0.00073 -0.00015 0.00058 1.06396 D62 -1.02541 -0.00000 0.00075 -0.00013 0.00061 -1.02479 D63 1.92329 -0.00001 0.00071 -0.00031 0.00040 1.92369 D64 -1.24625 -0.00001 0.00096 -0.00031 0.00065 -1.24561 D65 -2.17985 0.00000 0.00082 -0.00031 0.00051 -2.17934 D66 0.93379 0.00000 0.00107 -0.00031 0.00076 0.93455 D67 -0.11482 0.00000 0.00070 -0.00022 0.00048 -0.11434 D68 2.99882 0.00000 0.00095 -0.00022 0.00073 2.99955 D69 -0.00174 0.00000 -0.00026 0.00012 -0.00015 -0.00189 D70 3.14071 0.00000 -0.00029 0.00014 -0.00015 3.14056 D71 3.13606 -0.00000 -0.00002 0.00001 -0.00002 3.13604 D72 -0.00468 0.00000 -0.00005 0.00003 -0.00002 -0.00470 D73 -3.14149 -0.00000 0.00025 -0.00011 0.00014 -3.14135 D74 0.00844 -0.00000 0.00025 -0.00012 0.00012 0.00856 D75 0.00380 0.00000 0.00002 0.00000 0.00002 0.00382 D76 -3.12946 0.00000 0.00001 -0.00001 0.00000 -3.12946 D77 -3.13863 0.00000 0.00000 -0.00000 -0.00000 -3.13863 D78 0.00296 0.00000 -0.00003 0.00002 -0.00000 0.00296 D79 0.00212 -0.00000 0.00003 -0.00002 0.00000 0.00213 D80 -3.13947 -0.00000 -0.00000 0.00000 0.00000 -3.13947 D81 -0.00049 -0.00000 0.00004 -0.00003 0.00000 -0.00049 D82 -3.14084 0.00000 -0.00001 0.00001 -0.00000 -3.14084 D83 3.13259 -0.00000 0.00004 -0.00002 0.00002 3.13262 D84 -0.00775 0.00000 -0.00001 0.00003 0.00002 -0.00774 D85 0.00082 -0.00000 -0.00049 0.00005 -0.00044 0.00038 D86 -3.14019 -0.00000 -0.00249 0.00001 -0.00248 3.14051 D87 3.14096 -0.00000 0.00067 0.00001 0.00068 -3.14155 D88 -0.00005 -0.00000 -0.00133 -0.00004 -0.00137 -0.00141 D89 -3.08528 -0.00000 -0.01834 -0.00002 -0.01836 -3.10364 D90 0.05680 -0.00000 -0.01826 -0.00006 -0.01832 0.03848 D91 0.05782 -0.00000 -0.01955 0.00003 -0.01952 0.03830 D92 -3.08328 -0.00000 -0.01947 -0.00002 -0.01949 -3.10276 D93 -3.14148 -0.00000 0.00002 -0.00002 0.00000 -3.14148 D94 0.00153 0.00000 0.00003 -0.00001 0.00002 0.00155 D95 0.00011 -0.00000 0.00005 -0.00004 0.00001 0.00012 D96 -3.14006 -0.00000 0.00006 -0.00004 0.00002 -3.14004 D97 3.14072 0.00000 -0.00005 0.00004 -0.00001 3.14071 D98 -0.00231 0.00000 -0.00006 0.00004 -0.00002 -0.00233 D99 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 D100 3.13806 -0.00000 -0.00002 -0.00000 -0.00002 3.13804 D101 -3.13888 -0.00000 -0.00100 -0.00006 -0.00106 -3.13994 D102 0.00694 -0.00000 -0.00239 -0.00012 -0.00251 0.00443 D103 0.00223 -0.00000 -0.00108 -0.00001 -0.00110 0.00113 D104 -3.13514 -0.00000 -0.00247 -0.00007 -0.00254 -3.13768 D105 3.13942 0.00000 0.00081 0.00007 0.00089 3.14031 D106 -0.00066 0.00000 0.00060 0.00005 0.00065 -0.00001 D107 -0.00170 0.00000 0.00090 0.00003 0.00092 -0.00077 D108 3.14141 0.00000 0.00068 0.00001 0.00069 -3.14109 D109 -0.00123 -0.00000 0.00054 -0.00002 0.00052 -0.00070 D110 -3.14083 -0.00000 -0.00016 -0.00001 -0.00017 -3.14099 D111 3.13621 0.00000 0.00191 0.00004 0.00194 3.13816 D112 -0.00339 0.00000 0.00121 0.00004 0.00125 -0.00213 D113 0.00018 -0.00000 -0.00017 -0.00001 -0.00018 -0.00000 D114 -3.14058 -0.00000 -0.00038 -0.00003 -0.00041 -3.14099 D115 3.14023 0.00000 0.00005 0.00001 0.00006 3.14029 D116 -0.00052 -0.00000 -0.00016 -0.00001 -0.00017 -0.00069 D117 -0.00033 0.00000 0.00021 0.00003 0.00024 -0.00009 D118 -3.14128 0.00000 -0.00015 0.00005 -0.00010 -3.14139 D119 3.13927 0.00000 0.00090 0.00003 0.00093 3.14020 D120 -0.00168 0.00000 0.00054 0.00004 0.00058 -0.00110 D121 0.00086 -0.00000 -0.00039 -0.00002 -0.00041 0.00044 D122 -3.14138 -0.00000 -0.00003 -0.00004 -0.00007 -3.14145 D123 -3.14157 -0.00000 -0.00018 -0.00000 -0.00018 3.14143 D124 -0.00062 -0.00000 0.00018 -0.00002 0.00016 -0.00046 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.070065 0.000006 NO RMS Displacement 0.010447 0.000004 NO Predicted change in Energy=-1.777201D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750563 -1.709731 2.562203 2 9 0 -3.563665 -1.129828 1.731510 3 9 0 -7.000618 -1.089862 -1.437884 4 8 0 -0.863954 0.288683 -1.253276 5 7 0 -2.129906 2.032384 0.735045 6 7 0 1.549558 -1.021720 0.229528 7 7 0 -1.827043 2.736676 -0.375649 8 7 0 -3.506224 3.733088 0.747746 9 7 0 8.651981 0.930166 -1.674731 10 6 0 -1.553980 -0.210281 -0.136392 11 6 0 -0.885232 -1.563388 0.257347 12 6 0 -1.430492 0.798684 1.028179 13 6 0 -3.029782 -0.452325 -0.475536 14 6 0 -0.804025 -2.510917 -0.940713 15 6 0 0.478746 -1.385643 0.867307 16 6 0 -3.962261 -0.895952 0.462731 17 6 0 -3.508269 -0.237036 -1.769416 18 6 0 2.649956 -0.969467 1.054790 19 6 0 -5.297589 -1.117597 0.171333 20 6 0 -4.840082 -0.445828 -2.113098 21 6 0 -3.132560 2.636888 1.388516 22 6 0 2.401998 -1.311784 2.361081 23 6 0 -5.713592 -0.883062 -1.130365 24 6 0 3.945861 -0.567185 0.490226 25 6 0 -2.682285 3.744507 -0.324777 26 6 0 5.113203 -0.537392 1.267787 27 6 0 4.026065 -0.201182 -0.861176 28 6 0 6.323843 -0.153462 0.716973 29 6 0 5.231846 0.184384 -1.423740 30 6 0 6.390142 0.210670 -0.635719 31 6 0 7.637007 0.607259 -1.208562 32 1 0 -1.527210 -2.012601 1.021310 33 1 0 -0.372787 1.028105 1.181198 34 1 0 -1.846907 0.395613 1.951292 35 1 0 -0.148050 -2.096277 -1.707563 36 1 0 -1.795174 -2.670647 -1.372875 37 1 0 -0.405748 -3.478850 -0.625784 38 1 0 -1.063653 1.242869 -1.311480 39 1 0 -2.801990 0.096939 -2.521112 40 1 0 -5.984685 -1.460819 0.935496 41 1 0 -5.199116 -0.275637 -3.121784 42 1 0 -3.545598 2.254562 2.311684 43 1 0 3.084834 -1.352177 3.197657 44 1 0 -2.702559 4.510336 -1.088103 45 1 0 5.083378 -0.818508 2.315215 46 1 0 3.124459 -0.223427 -1.462736 47 1 0 7.220419 -0.134564 1.327217 48 1 0 5.282771 0.466152 -2.470129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431580 0.000000 3 F 8.744469 4.675393 0.000000 4 O 4.599804 4.267266 6.292306 0.000000 5 N 5.063500 3.612229 6.180120 2.931987 0.000000 6 N 2.559907 5.330355 8.711511 3.121043 4.808488 7 N 5.919928 4.733479 6.522010 2.773164 1.349590 8 N 7.144001 4.961758 6.344180 4.780126 2.187876 9 N 9.346286 12.847881 15.784185 9.546840 11.102747 10 C 3.852490 2.893693 5.668634 1.404468 2.473993 11 C 2.830124 3.087901 6.363646 2.390105 3.834969 12 C 3.660925 2.960449 6.377647 2.405432 1.448145 13 C 5.009983 2.369619 4.135228 2.417598 2.906727 14 C 3.915234 4.082131 6.376860 2.817632 5.020729 15 C 1.746879 4.141663 7.832131 3.017132 4.301798 16 C 5.223096 1.350325 3.589088 3.734641 3.465088 17 C 6.250551 3.613395 3.610226 2.745028 3.649997 18 C 2.535345 6.252419 9.968024 4.388357 5.653355 19 C 6.530469 2.332551 2.343215 4.864591 4.502707 20 C 7.396701 4.108297 2.353426 4.133810 4.647419 21 C 5.945526 3.806789 6.069520 4.199965 1.340808 22 C 1.710569 6.001549 10.143499 5.127525 5.862218 23 C 7.490243 3.587953 1.339317 4.990700 4.982208 24 C 3.975981 7.632190 11.127273 5.187160 6.613065 25 C 7.061714 5.363235 6.577091 4.013870 2.087991 26 C 4.699204 8.709424 12.424595 6.539463 7.703908 27 C 4.972338 8.073933 11.077458 4.930111 6.740379 28 C 6.073573 9.987261 13.530023 7.466043 8.731788 29 C 6.289460 9.436301 12.298662 6.099076 7.891188 30 C 6.761619 10.318865 13.477659 7.280753 8.819798 31 C 8.185977 11.709678 14.737466 8.507047 10.059880 32 H 2.766646 2.330412 6.071019 3.302962 4.099646 33 H 3.265706 3.891172 7.434617 2.591265 2.072461 34 H 3.398901 2.307061 6.344595 3.353638 2.058730 35 H 4.380391 4.942436 6.931326 2.531192 5.190369 36 H 4.784242 3.890872 5.440566 3.104691 5.164676 37 H 3.824931 4.587720 7.061096 3.846817 5.932814 38 H 5.197561 4.597775 6.380060 0.976596 2.438953 39 H 6.459472 4.491091 4.495593 2.323824 3.847103 40 H 6.933375 2.569928 2.608192 5.837239 5.205956 41 H 8.352425 5.192187 2.596901 4.754304 5.442622 42 H 5.851100 3.433806 6.097672 4.874919 2.130572 43 H 2.445500 6.811869 11.102855 6.172208 6.686795 44 H 7.996124 6.364210 7.068088 4.607613 3.129224 45 H 4.430414 8.672311 12.656317 7.023586 7.915554 46 H 4.903531 7.466979 10.162112 4.026608 6.125951 47 H 6.772399 10.837457 14.518825 8.496775 9.616388 48 H 7.113349 9.922718 12.424506 6.268529 8.226421 6 7 8 9 10 6 N 0.000000 7 N 5.088537 0.000000 8 N 6.959718 2.252665 0.000000 9 N 7.607922 10.712658 12.710102 0.000000 10 C 3.228665 2.969236 4.488108 10.384062 0.000000 11 C 2.494470 4.447273 5.929818 10.045356 1.559857 12 C 3.582236 2.425654 3.605278 10.439314 1.545796 13 C 4.668156 3.409734 4.386467 11.824252 1.533491 14 C 3.021014 5.376160 7.010019 10.089395 2.549959 15 C 1.298400 4.884170 6.488118 8.867170 2.553598 16 C 5.518184 4.296280 4.660173 12.923721 2.574667 17 C 5.494827 3.689454 4.700850 12.216505 2.546905 18 C 1.376467 5.985413 7.752860 6.861720 4.434902 19 C 6.848066 5.215294 5.202920 14.219416 3.864263 20 C 6.829864 4.714389 5.237074 13.569130 3.842045 21 C 6.053999 2.196955 1.323580 12.295194 3.594946 22 C 2.313938 6.462546 7.934775 7.770226 4.806292 23 C 7.390663 5.364454 5.450561 14.489784 4.329318 24 C 2.452923 6.707582 8.607684 5.392279 5.546916 25 C 6.397864 1.322781 1.352521 11.756210 4.116905 26 C 3.743277 7.847765 9.633377 4.830641 6.821294 27 C 2.827720 6.567010 8.648843 4.831245 5.626926 28 C 4.877014 8.716861 10.570545 3.509234 7.924112 29 C 4.212746 7.578958 9.677940 3.509489 6.918125 30 C 5.069387 8.600608 10.595256 2.590973 7.970921 31 C 6.463645 9.736345 11.737527 1.162650 9.289358 32 H 3.327953 4.959538 6.083113 10.933639 2.142276 33 H 2.966963 2.730905 4.162119 9.466381 2.159829 34 H 4.063161 3.300852 3.916707 11.120272 2.193477 35 H 2.790855 5.286818 7.161520 9.305966 2.828815 36 H 4.058804 5.498601 6.959349 11.054412 2.764139 37 H 3.254577 6.380862 7.969415 10.128286 3.498783 38 H 3.785756 1.920938 4.050648 9.727450 1.932071 39 H 5.268149 3.538608 4.939935 11.515385 2.709022 40 H 7.579975 6.051781 5.758011 15.058622 4.726937 41 H 7.571825 5.290195 5.823145 13.978584 4.712096 42 H 6.405467 3.226085 2.152554 12.900638 4.004382 43 H 3.357985 7.322142 8.677789 7.742246 5.825668 44 H 7.100725 2.102377 2.149497 11.920039 4.950678 45 H 4.108439 8.223989 9.846585 5.631381 7.101749 46 H 2.445678 5.870378 8.031575 5.650594 4.862834 47 H 5.843854 9.643669 11.417328 3.492092 8.895952 48 H 4.841362 7.751876 9.913325 3.492785 7.255690 11 12 13 14 15 11 C 0.000000 12 C 2.543792 0.000000 13 C 2.524019 2.526640 0.000000 14 C 1.529625 3.901597 3.067276 0.000000 15 C 1.504686 2.905573 3.870927 2.486097 0.000000 16 C 3.155276 3.098609 1.395230 3.814738 4.486204 17 C 3.570336 3.635438 1.396218 3.629080 4.916085 18 C 3.672357 4.447148 5.904977 4.276457 2.218672 19 C 4.435654 4.400086 2.450301 4.834264 5.824283 20 C 4.744342 4.800180 2.441073 4.682823 6.168954 21 C 4.896157 2.530983 3.609500 6.111243 5.430833 22 C 3.910867 4.573694 6.187834 4.755875 2.436332 23 C 5.069680 5.082571 2.795921 5.175880 6.525974 24 C 4.938229 5.573164 7.043115 5.327954 3.582311 25 C 5.634005 3.474960 4.213891 6.560302 6.142606 26 C 6.168864 6.682998 8.327942 6.617089 4.728437 27 C 5.218001 5.860325 7.070839 5.354528 4.119961 28 C 7.360021 7.818769 9.434071 7.688434 5.975453 29 C 6.580228 7.125730 8.340203 6.627949 5.505075 30 C 7.541612 8.017270 9.444584 7.697798 6.304911 31 C 8.915669 9.341263 10.744321 9.002544 7.715024 32 H 1.094335 2.812956 2.633007 2.149616 2.107285 33 H 2.798560 1.093064 3.463533 4.148874 2.578724 34 H 2.762599 1.089956 2.829785 4.230746 3.123548 35 H 2.165243 4.184465 3.539046 1.091003 2.743690 36 H 2.170631 4.234892 2.692661 1.093002 3.440982 37 H 2.163058 4.699254 4.008488 1.093022 2.719038 38 H 3.219958 2.409539 2.727297 3.780977 3.746356 39 H 3.761712 3.869227 2.130249 3.645606 4.943952 40 H 5.145369 5.084743 3.426299 5.609109 6.464227 41 H 5.629069 5.707791 3.426348 5.391695 7.027309 42 H 5.086708 2.870651 3.919426 6.387809 5.615395 43 H 4.944842 5.451698 7.189618 5.795861 3.496190 44 H 6.480975 4.457933 5.011020 7.274899 6.979032 45 H 6.357199 6.833906 8.587534 6.937351 4.860115 46 H 4.564187 5.291214 6.237118 4.575818 3.712095 47 H 8.299864 8.706242 10.412373 8.670771 6.872182 48 H 7.042898 7.577376 8.597705 6.946304 6.135657 16 17 18 19 20 16 C 0.000000 17 C 2.371235 0.000000 18 C 6.639078 6.814420 0.000000 19 C 1.384608 2.782725 7.997869 0.000000 20 C 2.758273 1.391200 8.149256 2.424708 0.000000 21 C 3.745189 4.286389 6.823098 4.501671 4.967904 22 C 6.654355 7.290222 1.372976 8.007268 8.556627 23 C 2.367547 2.385202 8.644727 1.386536 1.385626 24 C 7.915001 7.796090 1.469671 9.265312 9.164322 25 C 4.877741 4.315311 7.249658 5.543103 5.041139 26 C 9.118154 9.145742 2.509909 10.484438 10.512214 27 C 8.127040 7.588964 2.480899 9.425307 8.957439 28 C 10.316001 10.141969 3.778549 11.674115 11.520763 29 C 9.447619 8.757094 3.760404 10.728859 10.115143 30 C 10.469166 9.973176 4.270777 11.790618 11.345993 31 C 11.815071 11.191272 5.699080 13.121853 12.554080 32 H 2.736492 3.855564 4.305574 3.967272 4.822282 33 H 4.135519 4.487533 3.625362 5.466035 5.742960 34 H 2.891138 4.123594 4.784238 4.167165 5.117263 35 H 4.549633 3.840790 4.090126 5.568286 4.990350 36 H 3.348919 3.002399 5.342915 4.130793 3.843073 37 H 4.528246 4.630646 4.296354 5.490083 5.574462 38 H 4.015508 2.894127 4.927937 5.069195 4.213751 39 H 3.351921 1.084166 6.606664 3.866829 2.148229 40 H 2.152389 3.866113 8.649432 1.083443 3.410902 41 H 3.842310 2.165492 8.918133 3.400472 1.084121 42 H 3.676680 4.781718 7.096410 4.361425 5.342892 43 H 7.572947 8.329727 2.219789 8.915082 9.582791 44 H 5.763669 4.863218 7.954222 6.324079 5.493922 45 H 9.233704 9.530935 2.744632 10.604252 10.873081 46 H 7.374369 6.639828 2.668270 8.625579 7.994144 47 H 11.241859 11.167112 4.654075 12.609637 12.545451 48 H 9.794264 8.846912 4.627933 11.019509 10.170119 21 22 23 24 25 21 C 0.000000 22 C 6.867986 0.000000 23 C 5.039498 8.845157 0.000000 24 C 7.821576 2.537329 9.799547 0.000000 25 C 2.089244 7.657012 5.590366 7.949039 0.000000 26 C 8.836473 3.024171 11.094599 1.402918 9.035516 27 C 8.022573 3.775443 9.767208 1.402383 7.801163 28 C 9.882337 4.407457 12.200198 2.424331 9.868624 29 C 9.158977 4.956958 11.001279 2.425259 8.747323 30 C 10.033240 5.215743 12.163112 2.801307 9.741335 31 C 11.262673 6.620454 13.433752 4.229629 10.821792 32 H 4.932518 4.210084 4.840595 5.685577 6.024154 33 H 3.201173 3.816626 6.125364 4.655439 3.870475 34 H 2.644416 4.597425 5.107139 6.051268 4.134421 35 H 6.394987 4.865392 5.725409 4.891678 6.515305 36 H 6.130564 5.779722 4.313731 6.391805 6.560462 37 H 6.992507 4.636915 5.930086 5.353482 7.579584 38 H 3.676091 5.659037 5.116085 5.622959 3.138748 39 H 4.673950 7.273362 3.372241 7.419077 4.259456 40 H 5.013087 8.508287 2.162192 9.980610 6.292023 41 H 5.752935 9.429334 2.144622 9.836778 5.506291 42 H 1.081208 6.935067 5.137372 8.209867 3.148995 43 H 7.605368 1.080627 9.816524 2.947500 8.464242 44 H 3.135020 8.476464 6.177123 8.513156 1.081467 45 H 8.961037 2.726761 11.333612 2.165108 9.385957 46 H 7.447237 4.040798 8.868864 2.146376 7.124445 47 H 10.717691 5.066746 13.186683 3.407411 10.762891 48 H 9.508893 5.899195 11.159541 3.408638 8.876500 26 27 28 29 30 26 C 0.000000 27 C 2.413999 0.000000 28 C 1.384358 2.787941 0.000000 29 C 2.789149 1.385297 2.426777 0.000000 30 C 2.411121 2.410251 1.402413 1.401184 0.000000 31 C 3.716466 3.716606 2.451689 2.451515 1.428323 32 H 6.806768 6.137088 8.073912 7.515973 8.388870 33 H 5.705644 5.003233 6.815898 6.237747 7.050290 34 H 7.055552 6.538955 8.281677 7.845011 8.635728 35 H 6.242085 4.661652 7.179019 5.850236 7.015612 36 H 7.697373 6.344045 8.753406 7.585038 8.708890 37 H 6.534265 5.517199 7.625523 6.770413 7.732837 38 H 6.926436 5.309736 7.787135 6.384850 7.555207 39 H 8.798206 7.033250 9.686523 8.108909 9.384185 40 H 11.141196 10.248406 12.379692 11.579432 12.585663 41 H 11.210744 9.498413 12.146174 10.578277 11.862879 42 H 9.157487 8.569002 10.283363 9.761278 10.563314 43 H 2.915913 4.322594 4.252280 5.322404 5.297387 44 H 9.597704 8.217316 10.319169 9.043301 10.068216 45 H 1.084906 3.404183 2.129652 3.873966 3.387454 46 H 3.392556 1.084095 3.871961 2.146837 3.396627 47 H 2.146197 3.872648 1.084714 3.409386 2.159089 48 H 3.873999 2.147877 3.409599 1.084858 2.157916 31 32 33 34 35 31 C 0.000000 32 H 9.788712 0.000000 33 H 8.369281 3.256402 0.000000 34 H 9.998705 2.601262 1.779360 0.000000 35 H 8.256224 3.058731 4.261129 4.741608 0.000000 36 H 9.986877 2.497389 4.714577 4.522688 1.776213 37 H 9.040013 2.473961 4.855813 4.871316 1.774305 38 H 8.724454 4.031734 2.595547 3.460782 3.484984 39 H 10.533560 4.315550 4.524953 4.582989 3.537719 40 H 13.943616 4.492316 6.143982 4.647514 6.438623 41 H 13.007920 5.802169 6.596124 6.117514 5.552298 42 H 11.838767 4.893632 3.584539 2.543841 6.828432 43 H 6.631472 5.142334 4.656930 5.378686 5.921690 44 H 11.052382 6.955557 4.764818 5.186618 7.110315 45 H 4.579392 6.841047 5.870751 7.045238 6.721851 46 H 4.595404 5.568632 4.559326 6.062448 3.778469 47 H 2.674700 8.952186 7.683092 9.104228 8.206860 48 H 2.674676 8.044265 6.755243 8.389651 6.053211 36 37 38 39 40 36 H 0.000000 37 H 1.772523 0.000000 38 H 3.981771 4.816394 0.000000 39 H 3.160958 4.703244 2.407941 0.000000 40 H 4.933990 6.134702 6.047759 4.950181 0.000000 41 H 4.514596 6.282273 4.762889 2.499166 4.299221 42 H 6.395126 7.166546 4.506760 5.344549 4.652644 43 H 6.814881 5.596928 6.654061 8.334204 9.348013 44 H 7.243684 8.325633 3.662273 4.641279 7.107883 45 H 8.021652 6.771810 7.428875 9.295544 11.172207 46 H 5.495430 4.874488 4.439954 6.028731 9.500482 47 H 9.746955 8.553181 8.802608 10.738339 13.277318 48 H 7.819256 7.164070 6.497912 8.093348 11.927575 41 42 43 44 45 41 H 0.000000 42 H 6.217604 0.000000 43 H 10.474641 7.599747 0.000000 44 H 5.768378 4.166267 9.286049 0.000000 45 H 11.644112 9.159858 2.248930 10.029953 0.000000 46 H 8.487465 8.054585 4.795300 7.516847 4.297022 47 H 13.193118 11.071776 4.699382 11.219374 2.451706 48 H 10.528288 10.198247 6.345158 9.057092 4.958792 46 47 48 46 H 0.000000 47 H 4.956675 0.000000 48 H 2.479651 4.305250 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758300 0.0624232 0.0596493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6321738991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= 0.000034 -0.000492 0.000164 Rot= 1.000000 -0.000362 -0.000035 0.000055 Ang= -0.04 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= 41559852. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1309 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2077 123. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085469 A.U. after 8 cycles NFock= 8 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 0.000024484 -0.000007615 0.000047888 2 9 0.000010360 -0.000004949 0.000012042 3 9 0.000027269 0.000005719 0.000004024 4 8 -0.000020787 0.000024342 0.000028337 5 7 0.000035020 -0.000015066 -0.000038205 6 7 -0.000023880 -0.000010615 -0.000021274 7 7 -0.000011761 0.000000719 0.000029833 8 7 -0.000015820 0.000009291 0.000029104 9 7 0.000018311 0.000007710 -0.000009566 10 6 -0.000015086 0.000033273 -0.000043247 11 6 0.000006420 -0.000026681 -0.000006256 12 6 -0.000011386 -0.000005209 0.000030576 13 6 0.000022884 -0.000008521 0.000069753 14 6 0.000000526 0.000018074 0.000010983 15 6 -0.000008147 0.000007303 -0.000045206 16 6 0.000004870 0.000014340 -0.000054052 17 6 -0.000014728 -0.000002310 -0.000017366 18 6 0.000025404 0.000002414 0.000015821 19 6 0.000008079 -0.000003480 0.000003670 20 6 0.000035480 0.000013326 -0.000005463 21 6 -0.000023037 0.000017730 0.000013653 22 6 -0.000001939 -0.000000648 -0.000022830 23 6 -0.000054914 -0.000014676 0.000009037 24 6 -0.000005004 0.000003457 -0.000004767 25 6 0.000017852 -0.000015921 -0.000024894 26 6 -0.000019933 -0.000015593 0.000012050 27 6 0.000001415 -0.000006469 0.000022527 28 6 0.000036769 0.000013489 -0.000023577 29 6 -0.000006860 0.000007371 -0.000021780 30 6 -0.000006990 -0.000005125 0.000018722 31 6 -0.000018155 -0.000004750 0.000011812 32 1 -0.000014227 0.000002088 -0.000004728 33 1 0.000000677 -0.000006474 -0.000006108 34 1 0.000004789 0.000000825 0.000000234 35 1 0.000001889 0.000000437 -0.000004655 36 1 0.000001444 -0.000001813 -0.000004466 37 1 0.000003653 0.000000305 -0.000002675 38 1 0.000003602 -0.000020813 -0.000002180 39 1 -0.000006703 0.000003914 -0.000004169 40 1 -0.000002972 0.000000307 -0.000005465 41 1 -0.000001324 0.000003029 0.000001592 42 1 0.000009058 -0.000017049 0.000000013 43 1 0.000006446 -0.000000829 -0.000000779 44 1 -0.000000747 0.000002203 0.000007792 45 1 -0.000024525 -0.000002351 -0.000004553 46 1 0.000001003 0.000003675 -0.000003212 47 1 -0.000002579 0.000000083 -0.000006494 48 1 0.000003800 0.000001532 0.000008504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069753 RMS 0.000017714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047876 RMS 0.000010588 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= -1.74D-07 DEPred=-1.78D-07 R= 9.80D-01 Trust test= 9.80D-01 RLast= 3.85D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00002 0.00062 0.00367 0.00491 0.00572 Eigenvalues --- 0.00861 0.01005 0.01305 0.01371 0.01518 Eigenvalues --- 0.01745 0.01805 0.01938 0.02015 0.02062 Eigenvalues --- 0.02077 0.02134 0.02140 0.02179 0.02179 Eigenvalues --- 0.02180 0.02192 0.02205 0.02214 0.02216 Eigenvalues --- 0.02240 0.02247 0.02270 0.02277 0.02286 Eigenvalues --- 0.02410 0.02497 0.02521 0.02893 0.03893 Eigenvalues --- 0.04603 0.04863 0.04959 0.05514 0.05600 Eigenvalues --- 0.05700 0.05847 0.05952 0.06090 0.06734 Eigenvalues --- 0.06755 0.08121 0.08909 0.09406 0.12660 Eigenvalues --- 0.14737 0.15797 0.15983 0.15999 0.16001 Eigenvalues --- 0.16001 0.16002 0.16007 0.16009 0.16016 Eigenvalues --- 0.16059 0.16282 0.16497 0.16914 0.17146 Eigenvalues --- 0.17975 0.18883 0.20610 0.21990 0.22251 Eigenvalues --- 0.22640 0.23103 0.23452 0.23961 0.24098 Eigenvalues --- 0.24208 0.24813 0.24933 0.25007 0.25022 Eigenvalues --- 0.25248 0.25488 0.25965 0.26334 0.26958 Eigenvalues --- 0.27492 0.28198 0.29319 0.29742 0.31662 Eigenvalues --- 0.32320 0.33483 0.34031 0.34429 0.34467 Eigenvalues --- 0.34522 0.34731 0.34835 0.35021 0.35233 Eigenvalues --- 0.35406 0.35411 0.35439 0.35492 0.35510 Eigenvalues --- 0.35593 0.35692 0.35870 0.35996 0.36369 Eigenvalues --- 0.37742 0.41149 0.41805 0.42470 0.42926 Eigenvalues --- 0.43268 0.44314 0.45447 0.45564 0.46436 Eigenvalues --- 0.46699 0.47201 0.47515 0.47673 0.47819 Eigenvalues --- 0.48298 0.48747 0.49265 0.51997 0.53266 Eigenvalues --- 0.53675 0.55945 0.56992 0.60969 0.63177 Eigenvalues --- 0.64972 0.72072 1.27262 Eigenvalue 1 is 1.98D-05 Eigenvector: D91 D92 D89 D90 D15 1 0.50271 0.50170 0.46946 0.46846 -0.07948 D14 D13 D86 D104 D102 1 -0.07942 -0.07543 0.06190 0.06135 0.06035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.64349475D-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: 1.98623 -2.00000 1.01377 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01019438 RMS(Int)= 0.00004935 Iteration 2 RMS(Cart)= 0.00008195 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00005 -0.00006 0.00004 -0.00002 3.30111 R2 3.23251 -0.00001 -0.00002 -0.00002 -0.00004 3.23247 R3 2.55175 0.00002 -0.00001 0.00000 -0.00001 2.55174 R4 2.53094 -0.00003 -0.00001 -0.00003 -0.00004 2.53090 R5 2.65406 -0.00003 0.00001 -0.00002 -0.00001 2.65405 R6 1.84550 -0.00002 0.00001 -0.00002 -0.00001 1.84548 R7 2.55035 -0.00002 0.00001 -0.00001 0.00000 2.55036 R8 2.73660 -0.00001 -0.00001 -0.00005 -0.00006 2.73654 R9 2.53376 0.00002 0.00001 0.00003 0.00003 2.53379 R10 2.45362 -0.00000 0.00000 0.00003 0.00003 2.45365 R11 2.60115 0.00002 0.00002 0.00003 0.00005 2.60120 R12 2.49969 -0.00001 0.00001 0.00001 0.00002 2.49971 R13 2.50120 0.00000 -0.00001 -0.00000 -0.00001 2.50119 R14 2.55589 0.00003 -0.00002 0.00002 0.00000 2.55590 R15 2.19709 0.00002 0.00000 0.00001 0.00002 2.19711 R16 2.94770 0.00001 -0.00000 0.00003 0.00003 2.94773 R17 2.92113 -0.00001 0.00001 0.00002 0.00004 2.92117 R18 2.89788 -0.00003 0.00003 -0.00001 0.00003 2.89790 R19 2.89057 -0.00002 0.00001 -0.00001 0.00001 2.89058 R20 2.84344 -0.00000 0.00001 0.00001 0.00002 2.84346 R21 2.06799 0.00001 -0.00001 -0.00001 -0.00002 2.06798 R22 2.06559 -0.00000 -0.00000 -0.00001 -0.00001 2.06558 R23 2.05972 -0.00000 -0.00001 -0.00002 -0.00002 2.05969 R24 2.63660 -0.00003 0.00003 0.00000 0.00003 2.63664 R25 2.63847 0.00002 -0.00001 0.00002 0.00000 2.63847 R26 2.06170 0.00000 -0.00000 0.00001 0.00001 2.06170 R27 2.06547 -0.00000 -0.00000 -0.00001 -0.00001 2.06546 R28 2.06551 0.00000 -0.00001 -0.00001 -0.00001 2.06550 R29 2.61653 0.00000 -0.00003 -0.00002 -0.00005 2.61648 R30 2.62899 -0.00002 0.00001 -0.00001 0.00001 2.62899 R31 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R32 2.59455 -0.00002 0.00002 -0.00003 -0.00001 2.59454 R33 2.77727 -0.00002 0.00006 -0.00002 0.00004 2.77732 R34 2.62017 -0.00000 0.00003 0.00003 0.00005 2.62023 R35 2.04741 -0.00000 0.00000 0.00000 0.00001 2.04742 R36 2.61845 0.00002 -0.00002 0.00001 -0.00001 2.61844 R37 2.04869 -0.00000 0.00000 0.00000 0.00001 2.04870 R38 2.04319 -0.00000 -0.00000 -0.00001 -0.00001 2.04318 R39 2.04209 0.00000 -0.00003 0.00001 -0.00003 2.04206 R40 2.65113 -0.00002 0.00004 -0.00003 0.00002 2.65115 R41 2.65012 -0.00002 0.00003 0.00001 0.00005 2.65017 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R43 2.61606 0.00003 -0.00002 0.00002 -0.00000 2.61606 R44 2.05017 -0.00000 -0.00001 0.00000 -0.00000 2.05017 R45 2.61783 0.00000 -0.00001 -0.00001 -0.00002 2.61781 R46 2.04864 0.00000 -0.00003 -0.00002 -0.00005 2.04859 R47 2.65018 -0.00002 0.00002 0.00001 0.00003 2.65020 R48 2.04981 -0.00001 -0.00000 -0.00000 -0.00000 2.04981 R49 2.64785 0.00001 -0.00002 0.00002 0.00000 2.64785 R50 2.05008 -0.00001 0.00000 -0.00001 -0.00000 2.05008 R51 2.69914 -0.00000 -0.00002 -0.00002 -0.00005 2.69909 A1 1.56378 -0.00001 -0.00000 -0.00000 -0.00000 1.56378 A2 1.86925 0.00001 -0.00003 -0.00002 -0.00006 1.86920 A3 2.09761 0.00001 0.00002 0.00002 0.00004 2.09765 A4 1.91095 0.00000 -0.00000 0.00001 0.00001 1.91096 A5 2.27391 -0.00001 -0.00002 -0.00005 -0.00006 2.27385 A6 1.95568 -0.00001 0.00002 -0.00006 -0.00004 1.95564 A7 1.79349 0.00001 -0.00002 -0.00003 -0.00005 1.79345 A8 1.79149 -0.00001 -0.00001 -0.00003 -0.00004 1.79145 A9 1.87369 0.00001 -0.00001 0.00003 0.00002 1.87371 A10 1.90496 -0.00000 -0.00000 -0.00004 -0.00004 1.90491 A11 1.93160 -0.00000 0.00001 -0.00000 0.00001 1.93161 A12 1.91961 -0.00001 -0.00001 -0.00006 -0.00006 1.91955 A13 1.90869 -0.00001 0.00001 0.00001 0.00002 1.90871 A14 1.92466 0.00001 -0.00001 0.00006 0.00006 1.92471 A15 1.94164 0.00002 0.00001 0.00007 0.00008 1.94172 A16 1.96978 -0.00000 0.00005 -0.00001 0.00004 1.96983 A17 1.85542 -0.00001 -0.00003 -0.00010 -0.00013 1.85528 A18 1.92043 -0.00002 0.00003 -0.00003 -0.00001 1.92042 A19 1.90038 0.00000 0.00000 0.00004 0.00005 1.90043 A20 1.87263 0.00001 -0.00007 0.00003 -0.00003 1.87260 A21 1.94440 -0.00002 0.00002 -0.00004 -0.00002 1.94439 A22 1.89323 0.00001 0.00001 0.00002 0.00004 1.89327 A23 1.87754 0.00000 -0.00002 0.00001 -0.00001 1.87754 A24 1.89628 -0.00000 -0.00002 -0.00007 -0.00009 1.89619 A25 1.94567 0.00001 -0.00001 0.00006 0.00005 1.94573 A26 1.90577 -0.00000 0.00001 0.00002 0.00003 1.90580 A27 2.14677 0.00001 -0.00003 0.00003 0.00001 2.14678 A28 2.10647 -0.00001 0.00002 -0.00002 -0.00000 2.10647 A29 2.02994 -0.00001 0.00001 -0.00002 -0.00001 2.02993 A30 1.92519 0.00000 0.00001 0.00002 0.00002 1.92521 A31 1.93058 0.00001 -0.00003 0.00000 -0.00003 1.93054 A32 1.92009 -0.00000 -0.00000 -0.00003 -0.00003 1.92006 A33 1.89954 -0.00000 -0.00001 0.00000 -0.00001 1.89954 A34 1.89652 -0.00000 0.00003 0.00001 0.00003 1.89655 A35 1.89118 -0.00000 0.00001 0.00000 0.00001 1.89119 A36 1.98260 -0.00000 0.00001 0.00002 0.00002 1.98262 A37 2.10883 0.00001 -0.00009 -0.00000 -0.00009 2.10874 A38 2.19147 -0.00001 0.00009 -0.00001 0.00007 2.19154 A39 2.08249 -0.00001 0.00000 -0.00001 -0.00000 2.08249 A40 2.04283 0.00000 0.00001 -0.00001 0.00000 2.04283 A41 2.15786 0.00001 -0.00001 0.00001 -0.00000 2.15786 A42 2.13396 0.00000 0.00000 0.00001 0.00001 2.13397 A43 2.05643 0.00001 -0.00002 0.00001 -0.00001 2.05642 A44 2.09277 -0.00001 0.00001 -0.00002 -0.00000 2.09276 A45 2.00049 0.00001 -0.00006 0.00005 -0.00001 2.00047 A46 2.07715 0.00003 0.00001 0.00020 0.00021 2.07736 A47 2.20555 -0.00005 0.00005 -0.00025 -0.00019 2.20535 A48 2.04863 0.00000 0.00000 0.00001 0.00001 2.04864 A49 2.11050 0.00001 0.00002 0.00004 0.00006 2.11056 A50 2.12406 -0.00001 -0.00003 -0.00005 -0.00007 2.12399 A51 2.06650 0.00000 -0.00001 0.00000 -0.00000 2.06649 A52 2.12155 -0.00000 0.00001 0.00000 0.00001 2.12156 A53 2.09514 -0.00000 -0.00000 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0.00001 0.00001 0.00001 0.00297 D79 0.00213 -0.00000 0.00000 -0.00001 -0.00001 0.00212 D80 -3.13947 -0.00000 -0.00000 0.00000 0.00000 -3.13947 D81 -0.00049 -0.00000 0.00000 -0.00002 -0.00002 -0.00051 D82 -3.14084 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D83 3.13262 -0.00000 0.00001 -0.00001 0.00000 3.13262 D84 -0.00774 0.00000 0.00001 0.00001 0.00002 -0.00772 D85 0.00038 0.00000 -0.00028 0.00005 -0.00023 0.00015 D86 3.14051 0.00000 -0.00166 -0.00061 -0.00227 3.13825 D87 -3.14155 0.00000 0.00049 0.00039 0.00089 -3.14066 D88 -0.00141 0.00000 -0.00089 -0.00026 -0.00115 -0.00257 D89 -3.10364 0.00000 -0.01227 -0.00475 -0.01703 -3.12067 D90 0.03848 -0.00000 -0.01225 -0.00486 -0.01711 0.02137 D91 0.03830 -0.00000 -0.01307 -0.00511 -0.01819 0.02011 D92 -3.10276 -0.00000 -0.01305 -0.00522 -0.01827 -3.12103 D93 -3.14148 -0.00000 0.00000 -0.00000 0.00000 -3.14148 D94 0.00155 -0.00000 0.00002 0.00000 0.00002 0.00157 D95 0.00012 -0.00000 0.00001 -0.00002 -0.00001 0.00011 D96 -3.14004 -0.00000 0.00002 -0.00001 0.00001 -3.14003 D97 3.14071 0.00000 -0.00001 0.00002 0.00001 3.14072 D98 -0.00233 0.00000 -0.00002 0.00001 -0.00000 -0.00234 D99 -0.00210 -0.00000 -0.00000 -0.00000 -0.00001 -0.00211 D100 3.13804 -0.00000 -0.00001 -0.00001 -0.00002 3.13802 D101 -3.13994 -0.00000 -0.00071 -0.00037 -0.00107 -3.14101 D102 0.00443 -0.00000 -0.00166 -0.00081 -0.00247 0.00196 D103 0.00113 -0.00000 -0.00073 -0.00027 -0.00100 0.00013 D104 -3.13768 -0.00000 -0.00169 -0.00071 -0.00239 -3.14008 D105 3.14031 0.00000 0.00059 0.00036 0.00094 3.14125 D106 -0.00001 0.00000 0.00043 0.00025 0.00068 0.00067 D107 -0.00077 0.00000 0.00061 0.00026 0.00086 0.00009 D108 -3.14109 -0.00000 0.00046 0.00015 0.00060 -3.14048 D109 -0.00070 -0.00000 0.00035 0.00008 0.00044 -0.00027 D110 -3.14099 -0.00000 -0.00011 -0.00007 -0.00017 -3.14117 D111 3.13816 0.00000 0.00129 0.00052 0.00181 3.13997 D112 -0.00213 0.00000 0.00083 0.00037 0.00120 -0.00093 D113 -0.00000 -0.00000 -0.00011 -0.00006 -0.00017 -0.00018 D114 -3.14099 -0.00000 -0.00027 -0.00015 -0.00042 -3.14141 D115 3.14029 0.00000 0.00004 0.00005 0.00009 3.14038 D116 -0.00069 -0.00000 -0.00011 -0.00004 -0.00016 -0.00085 D117 -0.00009 0.00000 0.00015 0.00012 0.00027 0.00018 D118 -3.14139 0.00000 -0.00008 0.00005 -0.00002 -3.14141 D119 3.14020 0.00000 0.00061 0.00027 0.00088 3.14108 D120 -0.00110 0.00000 0.00038 0.00020 0.00059 -0.00051 D121 0.00044 -0.00000 -0.00027 -0.00013 -0.00040 0.00004 D122 -3.14145 -0.00000 -0.00004 -0.00007 -0.00011 -3.14156 D123 3.14143 0.00000 -0.00012 -0.00004 -0.00016 3.14127 D124 -0.00046 -0.00000 0.00011 0.00003 0.00014 -0.00032 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.067661 0.000006 NO RMS Displacement 0.010199 0.000004 NO Predicted change in Energy=-1.178572D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750757 -1.712625 2.559103 2 9 0 -3.563364 -1.132445 1.730172 3 9 0 -7.001049 -1.087550 -1.438320 4 8 0 -0.864566 0.291696 -1.252786 5 7 0 -2.130505 2.031499 0.739071 6 7 0 1.549702 -1.021134 0.227417 7 7 0 -1.828339 2.737944 -0.370445 8 7 0 -3.508060 3.731203 0.755038 9 7 0 8.654748 0.925124 -1.674219 10 6 0 -1.554228 -0.209386 -0.136636 11 6 0 -0.885111 -1.563055 0.254594 12 6 0 -1.430557 0.797545 1.029702 13 6 0 -3.030081 -0.451107 -0.475849 14 6 0 -0.803925 -2.508556 -0.945072 15 6 0 0.478934 -1.386156 0.864675 16 6 0 -3.962293 -0.896458 0.461892 17 6 0 -3.508903 -0.233711 -1.769254 18 6 0 2.649999 -0.969504 1.052900 19 6 0 -5.297634 -1.117785 0.170434 20 6 0 -4.840773 -0.442085 -2.112980 21 6 0 -3.133571 2.634076 1.393722 22 6 0 2.402053 -1.313863 2.358653 23 6 0 -5.713995 -0.881092 -1.130788 24 6 0 3.946174 -0.567000 0.489060 25 6 0 -2.684241 3.745124 -0.317552 26 6 0 5.109264 -0.518615 1.272057 27 6 0 4.031146 -0.219916 -0.867059 28 6 0 6.320550 -0.136063 0.721708 29 6 0 5.237581 0.164220 -1.429175 30 6 0 6.391737 0.208380 -0.635897 31 6 0 7.639270 0.603484 -1.208250 32 1 0 -1.526903 -2.013606 1.017911 33 1 0 -0.372843 1.027001 1.182569 34 1 0 -1.846395 0.392731 1.952297 35 1 0 -0.147770 -2.092755 -1.711144 36 1 0 -1.795053 -2.667325 -1.377619 37 1 0 -0.405914 -3.477098 -0.631705 38 1 0 -1.064758 1.245868 -1.309392 39 1 0 -2.802841 0.101626 -2.520549 40 1 0 -5.984558 -1.462397 0.934131 41 1 0 -5.200073 -0.270247 -3.121297 42 1 0 -3.546155 2.249803 2.316277 43 1 0 3.085092 -1.356971 3.194909 44 1 0 -2.705109 4.512319 -1.079486 45 1 0 5.075403 -0.782703 2.323783 46 1 0 3.132788 -0.255962 -1.472748 47 1 0 7.213756 -0.102542 1.336248 48 1 0 5.292211 0.430884 -2.479326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431182 0.000000 3 F 8.744175 4.675365 0.000000 4 O 4.599681 4.267286 6.292311 0.000000 5 N 5.062869 3.611912 6.179944 2.932065 0.000000 6 N 2.559928 5.330488 8.711741 3.121412 4.808770 7 N 5.919590 4.733160 6.521632 2.773357 1.349590 8 N 7.143349 4.960748 6.342884 4.780128 2.187901 9 N 9.346219 12.849347 15.786402 9.549669 11.107192 10 C 3.852231 2.893724 5.668635 1.404460 2.473969 11 C 2.830052 3.088008 6.363707 2.390129 3.834910 12 C 3.660348 2.960470 6.377704 2.405407 1.448115 13 C 5.009700 2.369629 4.135215 2.417611 2.906648 14 C 3.915327 4.082292 6.377061 2.817761 5.020782 15 C 1.746870 4.141694 7.832184 3.017254 4.301780 16 C 5.222764 1.350322 3.589061 3.734668 3.464853 17 C 6.250324 3.613401 3.610214 2.745052 3.650048 18 C 2.535350 6.252290 9.968091 4.388505 5.653116 19 C 6.530130 2.332529 2.343208 4.864595 4.502449 20 C 7.396475 4.108307 2.353420 4.133836 4.647405 21 C 5.944739 3.805864 6.068636 4.199897 1.340824 22 C 1.710547 6.001175 10.143301 5.127486 5.861618 23 C 7.489977 3.587964 1.339294 4.990719 4.982064 24 C 3.975956 7.632382 11.127779 5.187929 6.613677 25 C 7.061259 5.362528 6.576145 4.013981 2.087962 26 C 4.698801 8.706385 12.422943 6.535907 7.694245 27 C 4.972698 8.078050 11.080996 4.937462 6.753848 28 C 6.073234 9.985066 13.529082 7.463746 8.724618 29 C 6.289714 9.440309 12.302483 6.106026 7.904221 30 C 6.761579 10.319890 13.479245 7.282954 8.822862 31 C 8.185898 11.710968 14.739453 8.509666 10.063785 32 H 2.766513 2.330436 6.070991 3.302904 4.099386 33 H 3.265406 3.891337 7.434616 2.591027 2.072458 34 H 3.397930 2.307267 6.344917 3.353618 2.058688 35 H 4.380280 4.942785 6.931977 2.531698 5.190786 36 H 4.784389 3.891162 5.440751 3.104384 5.164480 37 H 3.825246 4.587521 7.060905 3.847065 5.932780 38 H 5.197502 4.597646 6.379735 0.976588 2.439105 39 H 6.459290 4.491098 4.495588 2.323846 3.847281 40 H 6.933081 2.569967 2.608120 5.837274 5.205678 41 H 8.352232 5.192201 2.596904 4.754339 5.442677 42 H 5.850064 3.432698 6.096820 4.874763 2.130563 43 H 2.445376 6.811596 11.102687 6.172511 6.686951 44 H 7.995766 6.363501 7.066994 4.607742 3.129183 45 H 4.429751 8.666198 12.652551 7.016367 7.896591 46 H 4.904260 7.474314 10.167959 4.040687 6.150356 47 H 6.771861 10.833383 14.516513 8.492220 9.603434 48 H 7.113733 9.929002 12.430349 6.279305 8.247227 6 7 8 9 10 6 N 0.000000 7 N 5.089132 0.000000 8 N 6.960175 2.252718 0.000000 9 N 7.608273 10.718268 12.716496 0.000000 10 C 3.228908 2.969268 4.487848 10.386263 0.000000 11 C 2.494540 4.447352 5.929542 10.045907 1.559871 12 C 3.582345 2.425653 3.605248 10.442262 1.545816 13 C 4.668396 3.409595 4.385803 11.826467 1.533505 14 C 3.021045 5.376372 7.009801 10.089019 2.550041 15 C 1.298415 4.884386 6.488105 8.867465 2.553655 16 C 5.518388 4.295977 4.659132 12.925589 2.574701 17 C 5.495107 3.689403 4.700276 12.219097 2.546917 18 C 1.376496 5.985532 7.752874 6.861764 4.434895 19 C 6.848255 5.214901 5.201637 14.221293 3.864268 20 C 6.830148 4.714210 5.236219 13.571694 3.842066 21 C 6.054244 2.196976 1.323574 12.300295 3.594662 22 C 2.313949 6.462301 7.934337 7.770027 4.806089 23 C 7.390915 5.364127 5.449381 14.492015 4.329341 24 C 2.453115 6.708682 8.608769 5.392298 5.547414 25 C 6.398474 1.322792 1.352523 11.762892 4.116772 26 C 3.743565 7.837941 9.622190 4.830671 6.817783 27 C 2.827966 6.582487 8.664997 4.831182 5.632941 28 C 4.877363 8.709599 10.562123 3.509282 7.921759 29 C 4.213053 7.594221 9.694348 3.509423 6.923793 30 C 5.069746 8.604581 10.599574 2.590956 7.972587 31 C 6.464005 9.741327 11.743087 1.162659 9.291368 32 H 3.327969 4.959397 6.082510 10.933879 2.142180 33 H 2.967044 2.730869 4.162340 9.469372 2.159774 34 H 4.062966 3.300830 3.916626 11.122458 2.193523 35 H 2.790663 5.287479 7.161850 9.305551 2.829183 36 H 4.058752 5.498403 6.958720 11.054049 2.763965 37 H 3.254886 6.381088 7.969063 10.127289 3.498808 38 H 3.786354 1.921190 4.050739 9.731637 1.932020 39 H 5.268447 3.538753 4.939700 11.518280 2.709024 40 H 7.580186 6.051358 5.756614 15.060313 4.726987 41 H 7.572132 5.290084 5.822413 13.981381 4.712123 42 H 6.405475 3.226088 2.152549 12.905071 4.004018 43 H 3.358008 7.322696 8.678257 7.741927 5.825756 44 H 7.101444 2.102350 2.149500 11.927616 4.950555 45 H 4.108792 8.204601 9.824060 5.631378 7.094671 46 H 2.445856 5.898418 8.059862 5.650450 4.873960 47 H 5.844213 9.630194 11.401436 3.492201 8.891475 48 H 4.841610 7.776383 9.939717 3.492724 7.264424 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.524059 2.526716 0.000000 14 C 1.529628 3.901628 3.067415 0.000000 15 C 1.504696 2.905501 3.870983 2.486100 0.000000 16 C 3.155373 3.098668 1.395248 3.814931 4.486261 17 C 3.570350 3.635542 1.396219 3.629201 4.916152 18 C 3.672410 4.446789 5.905008 4.276700 2.218682 19 C 4.435731 4.400127 2.450293 4.834461 5.824322 20 C 4.744391 4.800283 2.441083 4.682996 6.169034 21 C 4.895824 2.530932 3.608928 6.110963 5.430686 22 C 3.910832 4.573079 6.187635 4.756068 2.436305 23 C 5.069761 5.082655 2.795931 5.176091 6.526050 24 C 4.938463 5.573465 7.043622 5.328209 3.582437 25 C 5.633913 3.474916 4.213433 6.560327 6.142749 26 C 6.169166 6.675348 8.325183 6.621279 4.728482 27 C 5.218401 5.870530 7.075833 5.349941 4.120343 28 C 7.360438 7.813203 9.432269 7.691881 5.975588 29 C 6.580722 7.135211 8.345160 6.624038 5.505464 30 C 7.542113 8.019328 9.446226 7.697720 6.305197 31 C 8.916214 9.343867 10.746331 9.002311 7.715316 32 H 1.094325 2.812826 2.632920 2.149645 2.107263 33 H 2.798561 1.093059 3.463534 4.148838 2.578742 34 H 2.762491 1.089944 2.830030 4.230715 3.123222 35 H 2.165266 4.184688 3.539587 1.091007 2.743516 36 H 2.170605 4.234782 2.692602 1.092995 3.440972 37 H 2.163034 4.699227 4.008386 1.093016 2.719218 38 H 3.219995 2.409599 2.727089 3.781066 3.746612 39 H 3.761685 3.869335 2.130247 3.645662 4.944015 40 H 5.145509 5.084820 3.426323 5.609350 6.464315 41 H 5.629111 5.707910 3.426364 5.391855 7.027400 42 H 5.086214 2.870555 3.918828 6.387347 5.615041 43 H 4.944738 5.451710 7.189604 5.795692 3.496127 44 H 6.480920 4.457882 5.010547 7.274975 6.979248 45 H 6.357532 6.819042 8.581769 6.944817 4.860111 46 H 4.564616 5.310014 6.246026 4.566217 3.712658 47 H 8.300284 8.696451 10.408717 8.676205 6.872254 48 H 7.043395 7.592320 8.605368 6.939533 6.136091 16 17 18 19 20 16 C 0.000000 17 C 2.371246 0.000000 18 C 6.639054 6.814544 0.000000 19 C 1.384582 2.782721 7.997850 0.000000 20 C 2.758287 1.391204 8.149395 2.424721 0.000000 21 C 3.744296 4.285964 6.822876 4.500674 4.967320 22 C 6.654084 7.290112 1.372972 8.006992 8.556520 23 C 2.367557 2.385199 8.644808 1.386564 1.385621 24 C 7.915374 7.796745 1.469692 9.265683 9.164969 25 C 4.877010 4.314931 7.249826 5.542187 5.040527 26 C 9.115497 9.143497 2.509844 10.482180 10.510356 27 C 8.131352 7.593845 2.481066 9.429141 8.961732 28 C 10.314193 10.140640 3.778526 11.672613 11.519733 29 C 9.451923 8.762133 3.760532 10.732802 10.119705 30 C 10.470518 9.975099 4.270837 11.791958 11.347871 31 C 11.816745 11.193631 5.699115 13.123529 12.556402 32 H 2.736477 3.855469 4.305564 3.967257 4.822230 33 H 4.135605 4.487486 3.624972 5.466086 5.742932 34 H 2.891425 4.123870 4.783530 4.167463 5.117587 35 H 4.550142 3.841436 4.090127 5.568841 4.991038 36 H 3.349134 3.002189 5.343080 4.131055 3.843028 37 H 4.528078 4.630563 4.297037 5.489873 5.574357 38 H 4.015310 2.893868 4.928257 5.068923 4.213458 39 H 3.351933 1.084167 6.606839 3.866826 2.148232 40 H 2.152406 3.866113 8.649429 1.083446 3.410890 41 H 3.842328 2.165506 8.918325 3.400490 1.084125 42 H 3.675714 4.781296 7.095941 4.360387 5.342342 43 H 7.572787 8.329790 2.219829 8.914862 9.582800 44 H 5.762918 4.862784 7.954536 6.323097 5.493205 45 H 9.228192 9.525998 2.744562 10.599485 10.868829 46 H 7.381954 6.648343 2.668543 8.632196 8.001389 47 H 11.238277 11.164083 4.654007 12.606534 12.542892 48 H 9.800941 8.854687 4.628065 11.025625 10.177114 21 22 23 24 25 21 C 0.000000 22 C 6.867346 0.000000 23 C 5.038665 8.844983 0.000000 24 C 7.822282 2.537221 9.800073 0.000000 25 C 2.089206 7.656749 5.589511 7.950311 0.000000 26 C 8.826018 3.023591 11.092700 1.402927 9.024691 27 C 8.036764 3.775696 9.771104 1.402408 7.817924 28 C 9.874497 4.406975 12.199061 2.424355 9.860525 29 C 9.173065 4.957074 11.005395 2.425292 8.764351 30 C 10.036675 5.215567 12.164728 2.801343 9.745937 31 C 11.267105 6.620231 13.435760 4.229640 10.827656 32 H 4.931893 4.209979 4.840583 5.685677 6.023775 33 H 3.201389 3.816132 6.125386 4.655717 3.870545 34 H 2.644325 4.596400 5.107482 6.051116 4.134337 35 H 6.395164 4.865338 5.726063 4.891749 6.515874 36 H 6.129993 5.779903 4.313892 6.391991 6.560023 37 H 6.992060 4.637511 5.929929 5.354013 7.579575 38 H 3.676131 5.659112 5.115786 5.624087 3.138910 39 H 4.673778 7.273317 3.372238 7.419839 4.259382 40 H 5.012030 8.508030 2.162178 9.980945 6.291031 41 H 5.752471 9.429280 2.144615 9.837509 5.505779 42 H 1.081202 6.934168 5.136564 8.210243 3.148957 43 H 7.605557 1.080614 9.816418 2.947395 8.464866 44 H 3.134986 8.476338 6.176156 8.514657 1.081466 45 H 8.940170 2.725829 11.329380 2.165155 9.364291 46 H 7.472364 4.041381 8.875433 2.146400 7.154090 47 H 10.703250 5.066073 13.184049 3.407424 10.747555 48 H 9.531440 5.899423 11.165859 3.408651 8.904001 26 27 28 29 30 26 C 0.000000 27 C 2.413996 0.000000 28 C 1.384357 2.787936 0.000000 29 C 2.789154 1.385287 2.426786 0.000000 30 C 2.411130 2.410241 1.402427 1.401184 0.000000 31 C 3.716445 3.716579 2.451671 2.451504 1.428297 32 H 6.807224 6.136966 8.074369 7.515943 8.389110 33 H 5.696528 5.015067 6.809304 6.248396 7.052411 34 H 7.048012 6.547488 8.276048 7.852979 8.637103 35 H 6.246104 4.656538 7.182380 5.845978 7.015450 36 H 7.701125 6.339959 8.756568 7.581441 8.708810 37 H 6.541722 5.509276 7.631485 6.763445 7.732453 38 H 6.920681 5.320941 7.783179 6.395607 7.558392 39 H 8.796020 7.038523 9.685298 8.114395 9.386351 40 H 11.139022 10.251945 12.378206 11.583070 12.586865 41 H 11.209179 9.502607 12.145430 10.582848 11.864922 42 H 9.147175 8.581878 10.275548 9.774051 10.566193 43 H 2.915043 4.322904 4.251533 5.322535 5.297103 44 H 9.586682 8.235066 10.310882 9.061709 10.073394 45 H 1.084904 3.404215 2.129597 3.873972 3.387432 46 H 3.392550 1.084068 3.871930 2.146766 3.396569 47 H 2.146188 3.872640 1.084711 3.409398 2.159107 48 H 3.874002 2.147843 3.409623 1.084855 2.157937 31 32 33 34 35 31 C 0.000000 32 H 9.788957 0.000000 33 H 8.371937 3.256419 0.000000 34 H 10.000566 2.601078 1.779364 0.000000 35 H 8.255944 3.058760 4.261116 4.741705 0.000000 36 H 9.986658 2.497562 4.714371 4.522711 1.776207 37 H 9.039278 2.473794 4.855883 4.871101 1.774325 38 H 8.728286 4.031636 2.595481 3.460840 3.485495 39 H 10.536208 4.315430 4.524853 4.583218 3.538340 40 H 13.945119 4.492387 6.144117 4.647855 6.439171 41 H 13.010453 5.802114 6.596080 6.117847 5.553002 42 H 11.842566 4.892830 3.584752 2.543695 6.828393 43 H 6.631119 5.142080 4.657269 5.378207 5.921329 44 H 11.059012 6.955210 4.764850 5.186531 7.110976 45 H 4.579322 6.841847 5.853271 7.030713 6.728923 46 H 4.595322 5.568251 4.581065 6.078158 3.767321 47 H 2.674698 8.952799 7.671764 9.094567 8.212162 48 H 2.674717 8.044036 6.771829 8.402406 6.045846 36 37 38 39 40 36 H 0.000000 37 H 1.772519 0.000000 38 H 3.981340 4.816610 0.000000 39 H 3.160541 4.703218 2.407721 0.000000 40 H 4.934368 6.134503 6.047523 4.950183 0.000000 41 H 4.514484 6.282191 4.762608 2.499182 4.299202 42 H 6.394480 7.165829 4.506739 5.344349 4.651513 43 H 6.814753 5.596878 6.654679 8.334370 9.347769 44 H 7.243230 8.325718 3.662419 4.641166 7.106805 45 H 8.028408 6.785242 7.417320 9.290658 11.167625 46 H 5.487016 4.858548 4.461118 6.038001 9.506553 47 H 9.752016 8.562700 8.794965 10.735399 13.274275 48 H 7.812936 7.152248 6.514905 8.101850 11.933219 41 42 43 44 45 41 H 0.000000 42 H 6.217179 0.000000 43 H 10.474703 7.599622 0.000000 44 H 5.767736 4.166238 9.286843 0.000000 45 H 11.640315 9.139333 2.247216 10.007790 0.000000 46 H 8.494381 8.077366 4.795990 7.547994 4.297075 47 H 13.190943 11.057561 4.698306 11.203419 2.451612 48 H 10.535262 10.218756 6.345450 9.087067 4.958796 46 47 48 46 H 0.000000 47 H 4.956641 0.000000 48 H 2.479528 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): 0.2759152 0.0623915 0.0596481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5498716586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= 0.000068 -0.000471 0.000121 Rot= 1.000000 -0.000307 -0.000032 0.000058 Ang= -0.04 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= 41559852. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1476. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2416 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3507. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3068 373. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085471 A.U. after 8 cycles NFock= 8 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 0.000021237 0.000001450 0.000046956 2 9 0.000014381 -0.000004443 0.000013708 3 9 0.000012865 0.000004368 -0.000001361 4 8 -0.000029780 0.000022259 0.000029023 5 7 0.000001818 -0.000016263 -0.000039582 6 7 -0.000021474 -0.000018828 -0.000011854 7 7 -0.000016486 0.000018347 0.000050338 8 7 -0.000002222 0.000003431 0.000021226 9 7 0.000005293 0.000003092 0.000003737 10 6 -0.000011227 0.000023125 -0.000036522 11 6 0.000009381 -0.000014912 -0.000012855 12 6 -0.000009259 -0.000014831 0.000014502 13 6 0.000022854 -0.000010696 0.000076933 14 6 -0.000003493 0.000029553 0.000018112 15 6 -0.000006226 0.000007335 -0.000053086 16 6 0.000026859 0.000019950 -0.000057043 17 6 -0.000010522 0.000000467 -0.000014405 18 6 0.000029485 0.000018623 0.000009853 19 6 -0.000020643 -0.000002940 -0.000020437 20 6 0.000033089 0.000011644 -0.000009080 21 6 0.000001249 0.000014664 0.000023381 22 6 -0.000011333 -0.000013044 -0.000015778 23 6 -0.000032576 -0.000016920 0.000032528 24 6 -0.000012547 0.000001537 -0.000019545 25 6 0.000018119 -0.000014241 -0.000051676 26 6 -0.000008560 -0.000008333 0.000005714 27 6 -0.000004188 -0.000017107 0.000055434 28 6 0.000026353 0.000014162 -0.000035096 29 6 0.000002041 0.000007575 -0.000019154 30 6 -0.000012850 -0.000009583 0.000038078 31 6 0.000004907 0.000003868 -0.000014845 32 1 -0.000015706 -0.000009378 -0.000001460 33 1 0.000000800 -0.000001487 -0.000001245 34 1 0.000000923 -0.000003879 0.000005247 35 1 0.000000355 -0.000000998 -0.000003625 36 1 -0.000001963 -0.000004735 -0.000007078 37 1 0.000007861 -0.000002601 -0.000005591 38 1 0.000010370 -0.000017420 -0.000004431 39 1 -0.000008191 0.000003490 -0.000004975 40 1 0.000002915 0.000000858 -0.000003367 41 1 0.000001257 0.000003307 0.000003958 42 1 0.000004645 -0.000019501 0.000001649 43 1 0.000007286 0.000005107 -0.000002271 44 1 -0.000004112 0.000005619 0.000008083 45 1 -0.000025792 -0.000009935 -0.000005911 46 1 -0.000001940 0.000005048 -0.000008532 47 1 -0.000001202 0.000000907 -0.000007650 48 1 0.000005947 0.000002292 0.000009996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076933 RMS 0.000019035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047699 RMS 0.000010825 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.71D-08 DEPred=-1.18D-07 R= 1.45D-01 Trust test= 1.45D-01 RLast= 3.59D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00025 0.00103 0.00343 0.00408 0.00549 Eigenvalues --- 0.00841 0.01005 0.01128 0.01341 0.01501 Eigenvalues --- 0.01754 0.01808 0.01872 0.02014 0.02061 Eigenvalues --- 0.02076 0.02135 0.02142 0.02174 0.02180 Eigenvalues --- 0.02181 0.02192 0.02206 0.02215 0.02216 Eigenvalues --- 0.02241 0.02247 0.02270 0.02277 0.02286 Eigenvalues --- 0.02429 0.02495 0.02517 0.02838 0.03828 Eigenvalues --- 0.04541 0.04908 0.04926 0.05436 0.05613 Eigenvalues --- 0.05683 0.05788 0.05970 0.06061 0.06550 Eigenvalues --- 0.06851 0.08059 0.08924 0.09168 0.12068 Eigenvalues --- 0.13476 0.15612 0.15886 0.15998 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16012 Eigenvalues --- 0.16048 0.16287 0.16506 0.16847 0.17069 Eigenvalues --- 0.17781 0.18298 0.20213 0.21870 0.22235 Eigenvalues --- 0.22589 0.22815 0.23407 0.23721 0.24044 Eigenvalues --- 0.24192 0.24616 0.24845 0.25007 0.25015 Eigenvalues --- 0.25217 0.25448 0.25880 0.26333 0.26670 Eigenvalues --- 0.27152 0.27982 0.28832 0.29544 0.31263 Eigenvalues --- 0.32189 0.33533 0.33704 0.34425 0.34469 Eigenvalues --- 0.34520 0.34740 0.34823 0.35042 0.35198 Eigenvalues --- 0.35406 0.35406 0.35422 0.35484 0.35510 Eigenvalues --- 0.35592 0.35689 0.35863 0.35996 0.36388 Eigenvalues --- 0.37516 0.40983 0.41631 0.42140 0.42650 Eigenvalues --- 0.43047 0.43840 0.45235 0.45474 0.46129 Eigenvalues --- 0.46684 0.47057 0.47472 0.47664 0.47801 Eigenvalues --- 0.48347 0.48747 0.49033 0.52036 0.52902 Eigenvalues --- 0.53600 0.56094 0.56632 0.60221 0.62513 Eigenvalues --- 0.64843 0.72177 1.27000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.66880876D-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: 0.44222 -0.01414 0.57192 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01137942 RMS(Int)= 0.00006185 Iteration 2 RMS(Cart)= 0.00010317 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 3.30111 0.00005 0.00008 0.00005 0.00013 3.30123 R2 3.23247 -0.00001 0.00004 0.00005 0.00010 3.23256 R3 2.55174 0.00002 0.00002 0.00004 0.00006 2.55179 R4 2.53090 -0.00001 0.00003 -0.00009 -0.00007 2.53083 R5 2.65405 -0.00003 -0.00001 -0.00005 -0.00005 2.65399 R6 1.84548 -0.00002 0.00000 -0.00002 -0.00002 1.84546 R7 2.55036 -0.00002 -0.00001 -0.00003 -0.00004 2.55031 R8 2.73654 -0.00000 0.00005 -0.00007 -0.00002 2.73652 R9 2.53379 -0.00000 -0.00002 0.00006 0.00004 2.53383 R10 2.45365 -0.00001 -0.00003 -0.00001 -0.00004 2.45361 R11 2.60120 0.00002 -0.00005 -0.00003 -0.00008 2.60112 R12 2.49971 -0.00002 -0.00003 0.00002 -0.00000 2.49971 R13 2.50119 0.00001 0.00001 -0.00006 -0.00005 2.50114 R14 2.55590 0.00003 0.00001 -0.00001 -0.00000 2.55590 R15 2.19711 0.00000 -0.00001 -0.00000 -0.00002 2.19709 R16 2.94773 0.00000 -0.00001 0.00004 0.00003 2.94776 R17 2.92117 -0.00001 -0.00004 0.00002 -0.00002 2.92115 R18 2.89790 -0.00005 -0.00005 -0.00006 -0.00012 2.89779 R19 2.89058 -0.00002 -0.00002 -0.00004 -0.00005 2.89052 R20 2.84346 -0.00001 -0.00003 0.00000 -0.00002 2.84344 R21 2.06798 0.00001 0.00002 0.00003 0.00005 2.06802 R22 2.06558 0.00000 0.00001 -0.00000 0.00001 2.06559 R23 2.05969 0.00000 0.00002 -0.00001 0.00002 2.05971 R24 2.63664 -0.00005 -0.00005 -0.00002 -0.00007 2.63656 R25 2.63847 0.00002 0.00001 -0.00001 0.00000 2.63847 R26 2.06170 0.00000 -0.00000 -0.00001 -0.00001 2.06169 R27 2.06546 0.00000 0.00001 -0.00000 0.00001 2.06547 R28 2.06550 0.00001 0.00001 -0.00000 0.00001 2.06551 R29 2.61648 0.00002 0.00005 -0.00004 0.00001 2.61649 R30 2.62899 -0.00002 -0.00002 -0.00001 -0.00003 2.62897 R31 2.04878 -0.00000 -0.00000 0.00001 0.00000 2.04878 R32 2.59454 -0.00001 -0.00002 -0.00001 -0.00003 2.59451 R33 2.77732 -0.00003 -0.00008 -0.00000 -0.00008 2.77723 R34 2.62023 -0.00002 -0.00006 0.00004 -0.00001 2.62021 R35 2.04742 -0.00000 -0.00001 -0.00000 -0.00001 2.04741 R36 2.61844 0.00002 0.00002 0.00000 0.00002 2.61847 R37 2.04870 -0.00000 -0.00001 0.00000 -0.00001 2.04869 R38 2.04318 0.00000 0.00001 -0.00000 0.00001 2.04319 R39 2.04206 0.00000 0.00004 0.00000 0.00004 2.04211 R40 2.65115 -0.00002 -0.00005 -0.00004 -0.00009 2.65106 R41 2.65017 -0.00004 -0.00006 -0.00002 -0.00008 2.65008 R42 2.04367 0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61606 0.00003 0.00002 0.00002 0.00004 2.61610 R44 2.05017 -0.00000 0.00001 -0.00001 0.00000 2.05018 R45 2.61781 0.00001 0.00002 -0.00000 0.00002 2.61784 R46 2.04859 0.00001 0.00005 0.00000 0.00005 2.04865 R47 2.65020 -0.00003 -0.00004 -0.00002 -0.00005 2.65015 R48 2.04981 -0.00000 0.00000 -0.00000 0.00000 2.04981 R49 2.64785 0.00000 0.00001 -0.00000 0.00001 2.64786 R50 2.05008 -0.00001 -0.00000 -0.00000 -0.00001 2.05007 R51 2.69909 0.00001 0.00005 0.00001 0.00006 2.69915 A1 1.56378 -0.00001 -0.00000 -0.00003 -0.00003 1.56375 A2 1.86920 0.00002 0.00007 -0.00005 0.00001 1.86921 A3 2.09765 0.00001 -0.00002 0.00005 0.00003 2.09768 A4 1.91096 -0.00000 -0.00001 -0.00001 -0.00002 1.91094 A5 2.27385 -0.00001 0.00005 -0.00006 -0.00001 2.27384 A6 1.95564 -0.00001 0.00001 -0.00001 -0.00000 1.95563 A7 1.79345 0.00002 0.00005 -0.00003 0.00002 1.79347 A8 1.79145 0.00000 0.00004 -0.00004 0.00000 1.79145 A9 1.87371 0.00001 0.00000 0.00003 0.00003 1.87374 A10 1.90491 -0.00000 0.00004 -0.00010 -0.00006 1.90485 A11 1.93161 0.00000 -0.00001 0.00005 0.00004 1.93165 A12 1.91955 -0.00000 0.00004 0.00002 0.00006 1.91960 A13 1.90871 -0.00001 -0.00004 -0.00010 -0.00014 1.90857 A14 1.92471 0.00001 -0.00004 0.00011 0.00008 1.92479 A15 1.94172 0.00001 -0.00006 -0.00000 -0.00006 1.94166 A16 1.96983 0.00000 -0.00007 -0.00006 -0.00013 1.96970 A17 1.85528 -0.00001 0.00010 -0.00008 0.00002 1.85530 A18 1.92042 -0.00001 -0.00001 -0.00005 -0.00006 1.92036 A19 1.90043 0.00000 -0.00003 0.00010 0.00008 1.90050 A20 1.87260 0.00001 0.00007 0.00010 0.00017 1.87277 A21 1.94439 -0.00001 0.00000 -0.00007 -0.00007 1.94432 A22 1.89327 0.00000 -0.00003 0.00007 0.00004 1.89331 A23 1.87754 0.00000 0.00002 0.00002 0.00004 1.87757 A24 1.89619 -0.00000 0.00007 -0.00018 -0.00011 1.89608 A25 1.94573 0.00001 -0.00004 0.00011 0.00007 1.94580 A26 1.90580 -0.00000 -0.00003 0.00006 0.00003 1.90583 A27 2.14678 0.00000 0.00002 -0.00000 0.00001 2.14679 A28 2.10647 0.00000 -0.00001 -0.00000 -0.00001 2.10646 A29 2.02993 -0.00000 -0.00001 0.00000 -0.00000 2.02993 A30 1.92521 0.00000 -0.00003 -0.00008 -0.00010 1.92511 A31 1.93054 0.00001 0.00005 0.00001 0.00006 1.93060 A32 1.92006 0.00000 0.00002 -0.00002 0.00001 1.92006 A33 1.89954 -0.00000 0.00001 0.00003 0.00004 1.89958 A34 1.89655 -0.00000 -0.00005 0.00003 -0.00002 1.89653 A35 1.89119 -0.00000 -0.00001 0.00003 0.00002 1.89121 A36 1.98262 -0.00000 -0.00002 0.00002 -0.00000 1.98261 A37 2.10874 0.00001 0.00013 0.00011 0.00024 2.10898 A38 2.19154 -0.00000 -0.00011 -0.00012 -0.00024 2.19131 A39 2.08249 -0.00002 -0.00001 -0.00004 -0.00005 2.08244 A40 2.04283 0.00000 -0.00001 0.00004 0.00003 2.04287 A41 2.15786 0.00001 0.00002 0.00000 0.00002 2.15788 A42 2.13397 -0.00000 -0.00001 -0.00001 -0.00001 2.13396 A43 2.05642 0.00001 0.00002 -0.00003 -0.00001 2.05641 A44 2.09276 -0.00001 -0.00001 0.00003 0.00002 2.09279 A45 2.00047 0.00001 0.00006 0.00003 0.00009 2.00056 A46 2.07736 0.00003 -0.00013 0.00005 -0.00008 2.07728 A47 2.20535 -0.00004 0.00007 -0.00008 -0.00001 2.20534 A48 2.04864 -0.00000 -0.00001 0.00002 0.00001 2.04865 A49 2.11056 0.00000 -0.00006 0.00008 0.00002 2.11058 A50 2.12399 0.00000 0.00007 -0.00010 -0.00003 2.12396 A51 2.06649 0.00001 0.00001 0.00003 0.00004 2.06653 A52 2.12156 -0.00000 -0.00001 0.00002 0.00000 2.12156 A53 2.09513 -0.00000 0.00000 -0.00004 -0.00004 2.09509 A54 1.92686 -0.00000 -0.00002 0.00003 0.00001 1.92687 A55 2.14403 -0.00001 0.00000 -0.00004 -0.00004 2.14399 A56 2.21227 0.00002 0.00002 0.00001 0.00003 2.21230 A57 1.92224 0.00001 -0.00004 -0.00001 -0.00005 1.92219 A58 2.10622 0.00000 0.00022 0.00004 0.00026 2.10648 A59 2.25472 -0.00001 -0.00018 -0.00003 -0.00021 2.25452 A60 2.06888 0.00001 0.00003 0.00000 0.00003 2.06891 A61 2.08483 0.00000 -0.00003 0.00005 0.00002 2.08485 A62 2.12947 -0.00001 -0.00000 -0.00005 -0.00005 2.12942 A63 2.12527 -0.00003 0.00000 -0.00008 -0.00007 2.12519 A64 2.08541 0.00003 -0.00009 0.00003 -0.00006 2.08535 A65 2.07251 0.00000 0.00009 0.00004 0.00013 2.07264 A66 2.00202 -0.00002 -0.00006 0.00005 -0.00001 2.00201 A67 2.12287 0.00001 0.00007 -0.00004 0.00003 2.12290 A68 2.15828 0.00000 -0.00001 -0.00001 -0.00002 2.15826 A69 2.10953 0.00000 -0.00003 -0.00000 -0.00003 2.10950 A70 2.10224 -0.00003 -0.00019 -0.00013 -0.00032 2.10192 A71 2.07141 0.00003 0.00022 0.00013 0.00035 2.07176 A72 2.11038 -0.00000 -0.00006 -0.00005 -0.00011 2.11027 A73 2.07355 0.00001 -0.00001 -0.00001 -0.00003 2.07352 A74 2.09926 -0.00001 0.00007 0.00006 0.00013 2.09939 A75 2.09108 -0.00001 -0.00002 -0.00002 -0.00004 2.09104 A76 2.09880 0.00001 0.00004 0.00007 0.00011 2.09891 A77 2.09330 -0.00000 -0.00001 -0.00005 -0.00007 2.09323 A78 2.09020 -0.00000 -0.00000 0.00003 0.00003 2.09023 A79 2.09996 0.00001 0.00006 0.00003 0.00008 2.10004 A80 2.09302 -0.00001 -0.00005 -0.00006 -0.00011 2.09291 A81 2.09267 0.00000 0.00003 -0.00000 0.00002 2.09269 A82 2.09462 0.00000 -0.00000 -0.00002 -0.00002 2.09460 A83 2.09590 -0.00000 -0.00003 0.00003 -0.00000 2.09590 A84 3.14166 -0.00001 -0.00016 0.00010 -0.00007 3.14159 A85 3.14158 -0.00000 -0.00010 0.00005 -0.00005 3.14153 D1 0.00698 -0.00000 -0.00012 -0.00007 -0.00019 0.00679 D2 3.12418 -0.00000 -0.00036 0.00010 -0.00026 3.12392 D3 -0.00376 0.00000 -0.00015 0.00007 -0.00007 -0.00383 D4 3.14098 -0.00000 -0.00223 0.00006 -0.00216 3.13882 D5 -2.81022 -0.00000 0.00031 -0.00085 -0.00054 -2.81076 D6 -0.73023 -0.00000 0.00038 -0.00087 -0.00049 -0.73072 D7 1.39104 0.00001 0.00036 -0.00077 -0.00041 1.39063 D8 3.10507 -0.00001 0.00030 -0.00033 -0.00003 3.10504 D9 0.00033 -0.00001 -0.00019 0.00013 -0.00006 0.00027 D10 -0.98502 0.00000 0.00004 0.00022 0.00026 -0.98476 D11 1.10132 -0.00000 0.00011 0.00000 0.00011 1.10143 D12 -3.12241 -0.00000 0.00007 0.00012 0.00019 -3.12222 D13 2.11104 0.00001 0.00064 -0.00035 0.00029 2.11133 D14 -2.08581 0.00000 0.00071 -0.00057 0.00014 -2.08567 D15 -0.02635 0.00000 0.00067 -0.00045 0.00022 -0.02613 D16 -0.00546 0.00001 0.00018 -0.00014 0.00004 -0.00542 D17 -3.13939 0.00000 -0.00003 -0.00006 -0.00009 -3.13948 D18 -3.10530 0.00000 -0.00037 0.00039 0.00001 -3.10529 D19 0.04395 -0.00000 -0.00058 0.00047 -0.00012 0.04384 D20 -0.00809 0.00000 0.00035 0.00005 0.00040 -0.00769 D21 -3.12393 0.00000 0.00060 -0.00014 0.00046 -3.12347 D22 0.00518 -0.00000 -0.00048 0.00001 -0.00047 0.00472 D23 -3.13713 -0.00001 0.00069 -0.00006 0.00063 -3.13650 D24 0.00495 0.00001 0.00015 -0.00009 0.00005 0.00500 D25 -3.14135 0.00000 0.00008 -0.00008 -0.00001 -3.14136 D26 0.00786 0.00000 -0.00008 0.00007 -0.00001 0.00785 D27 3.14142 0.00001 0.00014 -0.00001 0.00013 3.14155 D28 -0.00810 -0.00001 -0.00004 0.00001 -0.00003 -0.00813 D29 3.13830 0.00000 0.00003 0.00001 0.00003 3.13833 D30 -0.92279 0.00000 -0.00021 -0.00041 -0.00062 -0.92340 D31 1.24586 -0.00000 -0.00032 -0.00052 -0.00084 1.24502 D32 -2.98921 0.00000 -0.00020 -0.00048 -0.00069 -2.98990 D33 -2.99336 0.00000 -0.00028 -0.00031 -0.00059 -2.99395 D34 -0.82471 -0.00001 -0.00039 -0.00042 -0.00082 -0.82552 D35 1.22340 -0.00000 -0.00028 -0.00039 -0.00066 1.22274 D36 1.17376 0.00000 -0.00024 -0.00039 -0.00063 1.17313 D37 -2.94077 -0.00000 -0.00035 -0.00050 -0.00085 -2.94163 D38 -0.89266 0.00000 -0.00023 -0.00047 -0.00070 -0.89336 D39 1.16667 -0.00000 -0.00021 0.00019 -0.00002 1.16665 D40 -0.91793 -0.00000 -0.00022 0.00026 0.00004 -0.91789 D41 -3.01887 -0.00000 -0.00021 0.00024 0.00003 -3.01885 D42 -3.06523 0.00001 -0.00016 0.00017 0.00001 -3.06522 D43 1.13335 0.00001 -0.00017 0.00024 0.00008 1.13343 D44 -0.96759 0.00001 -0.00016 0.00022 0.00006 -0.96753 D45 -0.95878 -0.00001 -0.00020 0.00013 -0.00008 -0.95885 D46 -3.04338 -0.00000 -0.00021 0.00020 -0.00002 -3.04340 D47 1.13886 -0.00001 -0.00021 0.00018 -0.00003 1.13883 D48 -3.09522 -0.00000 -0.00011 0.00004 -0.00008 -3.09529 D49 0.05018 0.00000 -0.00002 0.00029 0.00026 0.05044 D50 1.12728 -0.00001 -0.00009 0.00004 -0.00005 1.12723 D51 -2.01051 -0.00000 0.00000 0.00029 0.00029 -2.01022 D52 -0.98565 -0.00000 -0.00009 0.00001 -0.00008 -0.98573 D53 2.15974 0.00000 -0.00000 0.00026 0.00026 2.16000 D54 1.12781 0.00000 -0.00063 0.00019 -0.00044 1.12737 D55 -0.97465 0.00000 -0.00066 0.00020 -0.00046 -0.97511 D56 -3.06337 -0.00000 -0.00069 0.00016 -0.00053 -3.06390 D57 -1.06851 0.00000 -0.00049 0.00030 -0.00019 -1.06870 D58 3.11221 -0.00000 -0.00052 0.00031 -0.00021 3.11201 D59 1.02349 -0.00000 -0.00055 0.00028 -0.00027 1.02322 D60 -3.11631 -0.00000 -0.00056 0.00015 -0.00041 -3.11672 D61 1.06441 -0.00000 -0.00058 0.00016 -0.00043 1.06398 D62 -1.02431 -0.00001 -0.00062 0.00012 -0.00049 -1.02481 D63 1.92323 -0.00001 0.00003 -0.00088 -0.00085 1.92237 D64 -1.24585 -0.00002 -0.00024 -0.00069 -0.00092 -1.24677 D65 -2.17967 -0.00001 -0.00011 -0.00097 -0.00108 -2.18075 D66 0.93444 -0.00001 -0.00037 -0.00077 -0.00114 0.93329 D67 -0.11465 -0.00001 -0.00010 -0.00081 -0.00092 -0.11556 D68 2.99946 -0.00001 -0.00037 -0.00061 -0.00098 2.99848 D69 -0.00194 0.00000 0.00011 0.00008 0.00019 -0.00175 D70 3.14052 0.00000 0.00011 0.00016 0.00027 3.14079 D71 3.13601 -0.00000 0.00003 -0.00016 -0.00013 3.13587 D72 -0.00472 0.00000 0.00002 -0.00008 -0.00006 -0.00478 D73 -3.14130 -0.00000 -0.00011 -0.00015 -0.00026 -3.14156 D74 0.00859 -0.00000 -0.00009 -0.00016 -0.00025 0.00834 D75 0.00385 -0.00000 -0.00003 0.00009 0.00006 0.00391 D76 -3.12945 0.00000 -0.00001 0.00007 0.00007 -3.12938 D77 -3.13863 0.00000 -0.00000 0.00011 0.00010 -3.13852 D78 0.00297 0.00000 -0.00001 0.00009 0.00008 0.00305 D79 0.00212 -0.00000 0.00000 0.00003 0.00003 0.00215 D80 -3.13947 -0.00000 -0.00000 0.00001 0.00001 -3.13946 D81 -0.00051 -0.00000 0.00001 -0.00004 -0.00003 -0.00054 D82 -3.14084 -0.00000 0.00000 -0.00003 -0.00002 -3.14087 D83 3.13262 -0.00000 -0.00001 -0.00003 -0.00004 3.13258 D84 -0.00772 -0.00000 -0.00002 -0.00001 -0.00003 -0.00775 D85 0.00015 0.00000 0.00038 -0.00006 0.00031 0.00046 D86 3.13825 0.00000 0.00269 -0.00005 0.00263 3.14088 D87 -3.14066 0.00001 -0.00088 0.00001 -0.00087 -3.14153 D88 -0.00257 0.00001 0.00142 0.00002 0.00145 -0.00112 D89 -3.12067 0.00001 0.02000 0.00016 0.02016 -3.10051 D90 0.02137 0.00001 0.02002 0.00009 0.02012 0.04149 D91 0.02011 0.00000 0.02131 0.00008 0.02139 0.04150 D92 -3.12103 -0.00000 0.02133 0.00002 0.02135 -3.09968 D93 -3.14148 0.00000 -0.00000 -0.00001 -0.00001 -3.14149 D94 0.00157 -0.00000 -0.00002 0.00003 0.00000 0.00157 D95 0.00011 0.00000 -0.00000 0.00001 0.00001 0.00012 D96 -3.14003 -0.00000 -0.00002 0.00004 0.00002 -3.14000 D97 3.14072 0.00000 -0.00000 0.00001 0.00001 3.14073 D98 -0.00234 0.00000 0.00002 -0.00002 -0.00000 -0.00234 D99 -0.00211 -0.00000 0.00001 -0.00000 0.00000 -0.00211 D100 3.13802 0.00000 0.00002 -0.00003 -0.00001 3.13801 D101 -3.14101 -0.00000 0.00121 -0.00006 0.00115 -3.13986 D102 0.00196 -0.00000 0.00281 -0.00008 0.00273 0.00469 D103 0.00013 0.00000 0.00118 0.00001 0.00119 0.00132 D104 -3.14008 0.00000 0.00279 -0.00002 0.00277 -3.13731 D105 3.14125 0.00000 -0.00103 0.00007 -0.00096 3.14029 D106 0.00067 0.00000 -0.00075 0.00005 -0.00070 -0.00003 D107 0.00009 -0.00000 -0.00101 0.00001 -0.00100 -0.00091 D108 -3.14048 -0.00000 -0.00073 -0.00001 -0.00074 -3.14122 D109 -0.00027 -0.00000 -0.00054 -0.00003 -0.00057 -0.00084 D110 -3.14117 0.00000 0.00019 -0.00001 0.00018 -3.14098 D111 3.13997 -0.00000 -0.00212 -0.00000 -0.00212 3.13785 D112 -0.00093 -0.00000 -0.00139 0.00002 -0.00137 -0.00230 D113 -0.00018 0.00000 0.00020 -0.00001 0.00019 0.00001 D114 -3.14141 0.00000 0.00047 -0.00003 0.00044 -3.14097 D115 3.14038 -0.00000 -0.00009 0.00001 -0.00007 3.14031 D116 -0.00085 -0.00000 0.00018 -0.00001 0.00017 -0.00067 D117 0.00018 0.00000 -0.00029 0.00003 -0.00026 -0.00008 D118 -3.14141 0.00000 0.00007 0.00005 0.00013 -3.14128 D119 3.14108 -0.00000 -0.00102 0.00001 -0.00101 3.14007 D120 -0.00051 0.00000 -0.00066 0.00004 -0.00062 -0.00113 D121 0.00004 -0.00000 0.00046 -0.00001 0.00045 0.00049 D122 -3.14156 -0.00000 0.00010 -0.00003 0.00006 -3.14149 D123 3.14127 0.00000 0.00019 0.00001 0.00020 3.14148 D124 -0.00032 -0.00000 -0.00017 -0.00001 -0.00018 -0.00051 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.076284 0.000006 NO RMS Displacement 0.011383 0.000004 NO Predicted change in Energy=-2.936513D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750868 -1.706018 2.563435 2 9 0 -3.564244 -1.129876 1.731184 3 9 0 -6.999352 -1.091998 -1.440248 4 8 0 -0.863622 0.290057 -1.251964 5 7 0 -2.131344 2.032777 0.735951 6 7 0 1.549768 -1.021353 0.229676 7 7 0 -1.828680 2.737271 -0.374641 8 7 0 -3.509151 3.732317 0.748121 9 7 0 8.653155 0.926298 -1.676098 10 6 0 -1.554040 -0.209390 -0.135582 11 6 0 -0.885045 -1.562374 0.258288 12 6 0 -1.431406 0.799448 1.029204 13 6 0 -3.029511 -0.452038 -0.475517 14 6 0 -0.803646 -2.509990 -0.939657 15 6 0 0.478961 -1.384224 0.868057 16 6 0 -3.962294 -0.896185 0.462171 17 6 0 -3.507321 -0.237159 -1.769719 18 6 0 2.650231 -0.968249 1.054774 19 6 0 -5.297295 -1.118632 0.169985 20 6 0 -4.838795 -0.446737 -2.114192 21 6 0 -3.134850 2.636426 1.388981 22 6 0 2.402381 -1.308652 2.361566 23 6 0 -5.712689 -0.884416 -1.131987 24 6 0 3.946246 -0.567055 0.489748 25 6 0 -2.684770 3.744407 -0.324058 26 6 0 5.114078 -0.540178 1.266610 27 6 0 4.026081 -0.199339 -0.861191 28 6 0 6.324953 -0.157174 0.715619 29 6 0 5.232092 0.185252 -1.423932 30 6 0 6.390911 0.208773 -0.636585 31 6 0 7.638024 0.604293 -1.209646 32 1 0 -1.526992 -2.011502 1.022350 33 1 0 -0.373816 1.029292 1.182372 34 1 0 -1.847823 0.396116 1.952196 35 1 0 -0.147651 -2.095280 -1.706447 36 1 0 -1.794734 -2.669895 -1.371889 37 1 0 -0.405237 -3.477824 -0.624593 38 1 0 -1.064299 1.243999 -1.310499 39 1 0 -2.800753 0.097142 -2.521002 40 1 0 -5.984710 -1.462232 0.933690 41 1 0 -5.197327 -0.276840 -3.123107 42 1 0 -3.547922 2.253688 2.311961 43 1 0 3.085355 -1.347716 3.198104 44 1 0 -2.705341 4.510240 -1.087369 45 1 0 5.084249 -0.823071 2.313559 46 1 0 3.124053 -0.219478 -1.462196 47 1 0 7.221993 -0.140507 1.325243 48 1 0 5.282858 0.468402 -2.469950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432243 0.000000 3 F 8.744850 4.675402 0.000000 4 O 4.598713 4.267170 6.292274 0.000000 5 N 5.062156 3.611933 6.180418 2.931893 0.000000 6 N 2.559969 5.330987 8.710975 3.120817 4.809844 7 N 5.918545 4.733023 6.521860 2.773065 1.349568 8 N 7.142731 4.960883 6.343853 4.779991 2.187907 9 N 9.346062 12.849213 15.783856 9.547447 11.106200 10 C 3.851908 2.893619 5.668559 1.404433 2.473896 11 C 2.830292 3.087812 6.363256 2.390150 3.834909 12 C 3.659719 2.960416 6.377913 2.405324 1.448106 13 C 5.009887 2.369585 4.135201 2.417571 2.906659 14 C 3.915934 4.081545 6.375583 2.818048 5.020674 15 C 1.746937 4.142124 7.831912 3.016660 4.301981 16 C 5.223508 1.350351 3.589048 3.734594 3.464989 17 C 6.250275 3.613378 3.610205 2.745026 3.650247 18 C 2.535339 6.253268 9.967693 4.387658 5.654313 19 C 6.530996 2.332581 2.343193 4.864545 4.502771 20 C 7.396643 4.108294 2.353416 4.133801 4.647752 21 C 5.944322 3.806115 6.069602 4.199823 1.340845 22 C 1.710598 6.002496 10.143634 5.126426 5.861947 23 C 7.490577 3.588010 1.339259 4.990715 4.982494 24 C 3.975910 7.633177 11.126840 5.186813 6.614895 25 C 7.060337 5.362474 6.576649 4.013742 2.087961 26 C 4.698781 8.710732 12.424442 6.539526 7.706999 27 C 4.972440 8.074611 11.076656 4.929646 6.741445 28 C 6.073201 9.988681 13.529921 7.466392 8.735288 29 C 6.289465 9.437153 12.297961 6.099040 7.892948 30 C 6.761409 10.320050 13.477278 7.281041 8.822680 31 C 8.185755 11.710962 14.737142 8.507556 10.063123 32 H 2.767112 2.330259 6.070964 3.302989 4.099201 33 H 3.264073 3.891277 7.434765 2.590824 2.072480 34 H 3.397907 2.307293 6.345188 3.353587 2.058712 35 H 4.380726 4.941905 6.929880 2.531600 5.190491 36 H 4.784968 3.889973 5.438978 3.105265 5.164438 37 H 3.826147 4.587142 7.059731 3.847159 5.932726 38 H 5.196615 4.597483 6.379543 0.976578 2.438998 39 H 6.458861 4.491055 4.495589 2.323822 3.847406 40 H 6.934228 2.570042 2.608093 5.837220 5.206017 41 H 8.352266 5.192184 2.596881 4.754319 5.443061 42 H 5.849966 3.433085 6.097955 4.874718 2.130564 43 H 2.445612 6.812964 11.103198 6.170885 6.686095 44 H 7.994724 6.363400 7.067398 4.607490 3.129184 45 H 4.429472 8.673507 12.656097 7.023473 7.918932 46 H 4.903827 7.467250 10.160959 4.025590 6.125658 47 H 6.771958 10.839122 14.518951 8.497327 9.620568 48 H 7.113509 9.923469 12.423679 6.268533 8.227725 6 7 8 9 10 6 N 0.000000 7 N 5.089829 0.000000 8 N 6.961237 2.252708 0.000000 9 N 7.608116 10.716449 12.715041 0.000000 10 C 3.228981 2.969071 4.487810 10.385076 0.000000 11 C 2.494361 4.447245 5.929554 10.045526 1.559889 12 C 3.583568 2.425648 3.605239 10.441893 1.545807 13 C 4.668106 3.409379 4.385906 11.824800 1.533443 14 C 3.020254 5.376215 7.009618 10.088682 2.549978 15 C 1.298396 4.884284 6.488329 8.867281 2.553552 16 C 5.518382 4.295877 4.659413 12.924519 2.574622 17 C 5.494241 3.689351 4.700666 12.216364 2.546856 18 C 1.376455 5.986213 7.754182 6.861637 4.434943 19 C 6.848014 5.214968 5.202250 14.219874 3.864201 20 C 6.829176 4.714312 5.236915 13.568709 3.841985 21 C 6.055492 2.196955 1.323548 12.299443 3.594708 22 C 2.313968 6.462058 7.934783 7.769807 4.805975 23 C 7.390275 5.364300 5.450193 14.489728 4.329301 24 C 2.452984 6.709360 8.610127 5.392215 5.547262 25 C 6.399250 1.322790 1.352522 11.760880 4.116623 26 C 3.743136 7.850940 9.637589 4.830647 6.821977 27 C 2.828042 6.568001 8.650290 4.831247 5.627109 28 C 4.877022 8.720563 10.575387 3.509237 7.925012 29 C 4.213055 7.580786 9.680331 3.509474 6.918611 30 C 5.069546 8.603697 10.599245 2.590979 7.971708 31 C 6.463840 9.739882 11.742099 1.162650 9.290303 32 H 3.327939 4.959177 6.082401 10.933786 2.142229 33 H 2.968661 2.730954 4.162360 9.469301 2.159691 34 H 4.064470 3.300841 3.916637 11.122776 2.193574 35 H 2.789824 5.287070 7.161387 9.305108 2.828803 36 H 4.058126 5.498463 6.958591 11.053665 2.764141 37 H 3.253624 6.380914 7.968986 10.127014 3.498791 38 H 3.786464 1.920929 4.050548 9.729518 1.931998 39 H 5.267284 3.538653 4.939988 11.514919 2.708962 40 H 7.580130 6.051457 5.757270 15.059321 4.726922 41 H 7.570914 5.290247 5.823202 13.977740 4.712048 42 H 6.406890 3.226062 2.152544 12.904761 4.004096 43 H 3.357992 7.321159 8.677365 7.741407 5.825225 44 H 7.102047 2.102364 2.149488 11.925043 4.950383 45 H 4.107851 8.227456 9.851328 5.631585 7.102238 46 H 2.446182 5.869812 8.031287 5.650622 4.862567 47 H 5.843826 9.648103 11.423191 3.492040 8.897051 48 H 4.841829 7.753197 9.915066 3.492674 7.256159 11 12 13 14 15 11 C 0.000000 12 C 2.543820 0.000000 13 C 2.523896 2.526726 0.000000 14 C 1.529599 3.901650 3.066768 0.000000 15 C 1.504683 2.905838 3.870858 2.486013 0.000000 16 C 3.155128 3.098723 1.395209 3.813993 4.486388 17 C 3.570060 3.635649 1.396221 3.628308 4.915696 18 C 3.672268 4.448052 5.904891 4.275978 2.218628 19 C 4.435387 4.400271 2.450279 4.833225 5.824345 20 C 4.743991 4.800439 2.441064 4.681771 6.168568 21 C 4.895918 2.530939 3.609164 6.110865 5.431080 22 C 3.910924 4.573532 6.187753 4.756038 2.436354 23 C 5.069383 5.082866 2.795952 5.174764 6.525835 24 C 4.938179 5.574718 7.043164 5.327257 3.582310 25 C 5.633832 3.474914 4.213305 6.560112 6.142735 26 C 6.168555 6.685381 8.328314 6.615681 4.728167 27 C 5.218261 5.861342 7.070642 5.354580 4.120231 28 C 7.359879 7.821418 9.434604 7.687172 5.975325 29 C 6.580534 7.127224 8.340247 6.627895 5.505336 30 C 7.541704 8.019501 9.444945 7.697090 6.304978 31 C 8.915827 9.343719 10.744816 9.001858 7.715130 32 H 1.094351 2.812582 2.633078 2.149696 2.107399 33 H 2.798574 1.093063 3.463474 4.149009 2.578970 34 H 2.762598 1.089952 2.830114 4.230670 3.123922 35 H 2.165161 4.184646 3.538439 1.091001 2.743413 36 H 2.170625 4.234807 2.692034 1.092999 3.440930 37 H 2.163017 4.699268 4.008044 1.093022 2.719002 38 H 3.220086 2.409690 2.726866 3.781257 3.746375 39 H 3.761433 3.869406 2.130243 3.645027 4.943348 40 H 5.145170 5.084968 3.426304 5.608087 6.464476 41 H 5.628695 5.708086 3.426347 5.390626 7.026802 42 H 5.086336 2.870526 3.919150 6.387229 5.615608 43 H 4.944965 5.451199 7.189529 5.796230 3.496246 44 H 6.480810 4.457888 5.010354 7.274743 6.979125 45 H 6.356349 6.836365 8.587765 6.935158 4.859325 46 H 4.564679 5.291265 6.236503 4.576714 3.712576 47 H 8.299649 8.709333 10.413123 8.669205 6.871996 48 H 7.043462 7.578589 8.597700 6.946809 6.136118 16 17 18 19 20 16 C 0.000000 17 C 2.371212 0.000000 18 C 6.639417 6.813787 0.000000 19 C 1.384589 2.782706 7.998040 0.000000 20 C 2.758244 1.391190 8.148610 2.424692 0.000000 21 C 3.744727 4.286446 6.824408 4.501398 4.968053 22 C 6.654841 7.289732 1.372957 8.007756 8.556281 23 C 2.367565 2.385224 8.644501 1.386557 1.385634 24 C 7.915433 7.795491 1.469648 9.265503 9.163620 25 C 4.877019 4.315020 7.250693 5.542429 5.040843 26 C 9.118903 9.145470 2.509713 10.484936 10.511815 27 C 8.127177 7.588082 2.480948 9.425167 8.956408 28 C 10.316871 10.141840 3.778419 11.674707 11.520459 29 C 9.447943 8.756445 3.760393 10.728872 10.114279 30 C 10.469816 9.972855 4.270686 11.790960 11.345454 31 C 11.815827 11.191087 5.698996 13.122284 12.553640 32 H 2.736499 3.855599 4.305650 3.967232 4.822285 33 H 4.135616 4.487493 3.626474 5.466183 5.742999 34 H 2.891574 4.124030 4.785326 4.167685 5.117796 35 H 4.548872 3.839791 4.089338 5.567196 4.989067 36 H 3.347856 3.001571 5.342472 4.129374 3.841844 37 H 4.527534 4.629918 4.295827 5.489023 5.573404 38 H 4.015112 2.893625 4.928113 5.068739 4.213233 39 H 3.351894 1.084169 6.605638 3.866813 2.148236 40 H 2.152419 3.866093 8.649907 1.083441 3.410855 41 H 3.842280 2.165492 8.917225 3.400450 1.084121 42 H 3.676292 4.781849 7.097781 4.361297 5.343172 43 H 7.573544 8.329224 2.219728 8.915762 9.582506 44 H 5.762849 4.862774 7.955172 6.323240 5.493415 45 H 9.234333 9.530557 2.744095 10.604656 10.872599 46 H 7.374105 6.638524 2.668389 8.625056 7.992728 47 H 11.242963 11.167198 4.653957 12.610470 12.545363 48 H 9.794501 8.846207 4.627998 11.019418 10.169165 21 22 23 24 25 21 C 0.000000 22 C 6.868077 0.000000 23 C 5.039531 8.845296 0.000000 24 C 7.823863 2.537162 9.799274 0.000000 25 C 2.089186 7.656702 5.589906 7.951186 0.000000 26 C 8.840283 3.023703 11.094623 1.402879 9.039354 27 C 8.023949 3.775333 9.766591 1.402363 7.802382 28 C 9.886632 4.406997 12.200302 2.424308 9.873114 29 C 9.161138 4.956714 11.000803 2.425188 8.749515 30 C 10.036760 5.215349 12.162962 2.801236 9.745069 31 C 11.266642 6.620035 13.433683 4.229565 10.826110 32 H 4.931821 4.210400 4.840615 5.685633 6.023600 33 H 3.201386 3.816248 6.125529 4.657358 3.870619 34 H 2.644361 4.597613 5.107754 6.052907 4.134353 35 H 6.394848 4.865201 5.724146 4.890678 6.515360 36 H 6.129875 5.779917 4.312293 6.391125 6.559984 37 H 6.992090 4.637367 5.928934 5.352545 7.579394 38 H 3.676034 5.658442 5.115618 5.623733 3.138635 39 H 4.674136 7.272436 3.372268 7.418070 4.259408 40 H 5.012783 8.509155 2.162149 9.981098 6.291313 41 H 5.753249 9.428777 2.144600 9.835745 5.506183 42 H 1.081208 6.935332 5.137577 8.212162 3.148948 43 H 7.605081 1.080636 9.816818 2.947161 8.463432 44 H 3.134959 8.476053 6.176443 8.515270 1.081465 45 H 8.965297 2.725896 11.333553 2.164921 9.390236 46 H 7.447097 4.040825 8.867874 2.146368 7.123915 47 H 10.722855 5.066280 13.187016 3.407421 10.768320 48 H 9.510493 5.899036 11.158957 3.408594 8.878072 26 27 28 29 30 26 C 0.000000 27 C 2.414010 0.000000 28 C 1.384378 2.787996 0.000000 29 C 2.789121 1.385299 2.426784 0.000000 30 C 2.411096 2.410276 1.402399 1.401189 0.000000 31 C 3.716444 3.716635 2.451658 2.451534 1.428329 32 H 6.806487 6.137449 8.073764 7.516332 8.388974 33 H 5.708530 5.004475 6.819023 6.239505 7.052899 34 H 7.057955 6.540065 8.284294 7.846521 8.637918 35 H 6.240449 4.661447 7.177553 5.849981 7.014704 36 H 7.696041 6.344000 8.752187 7.584910 8.708168 37 H 6.532170 5.517338 7.623539 6.770269 7.731674 38 H 6.927996 5.310092 7.789063 6.385793 7.556853 39 H 8.797540 7.031964 9.686016 8.107892 9.383505 40 H 11.141998 10.248533 12.380571 11.579691 12.586264 41 H 11.209997 9.497027 12.145496 10.577027 11.861951 42 H 9.161260 8.570400 10.287577 9.763400 10.566741 43 H 2.915219 4.322222 4.251484 5.321813 5.296621 44 H 9.601627 8.218474 10.323843 9.045531 10.072121 45 H 1.084906 3.404085 2.129831 3.873941 3.387539 46 H 3.392555 1.084098 3.872018 2.146882 3.396675 47 H 2.146272 3.872701 1.084712 3.409368 2.159042 48 H 3.873965 2.147900 3.409569 1.084852 2.157874 31 32 33 34 35 31 C 0.000000 32 H 9.788856 0.000000 33 H 8.372093 3.256048 0.000000 34 H 10.001093 2.600801 1.779393 0.000000 35 H 8.255376 3.058748 4.261382 4.741657 0.000000 36 H 9.986167 2.497508 4.714577 4.522475 1.776230 37 H 9.038805 2.474037 4.855945 4.871171 1.774313 38 H 8.726387 4.031694 2.595626 3.460925 3.485370 39 H 10.533039 4.315575 4.524809 4.583335 3.536829 40 H 13.944292 4.492306 6.144239 4.648080 6.437572 41 H 13.007073 5.802175 6.596165 6.118068 5.550935 42 H 11.842618 4.892759 3.584699 2.543687 6.828101 43 H 6.630640 5.142787 4.656094 5.378613 5.921639 44 H 11.056969 6.955036 4.764948 5.186551 7.110409 45 H 4.579532 6.840182 5.873781 7.047738 6.719505 46 H 4.595467 5.569249 4.559413 6.062720 3.779198 47 H 2.674597 8.951933 7.686687 9.107282 8.205117 48 H 2.674629 8.044883 6.756627 8.390900 6.053580 36 37 38 39 40 36 H 0.000000 37 H 1.772540 0.000000 38 H 3.981944 4.816684 0.000000 39 H 3.160543 4.702684 2.407461 0.000000 40 H 4.932550 6.133627 6.047356 4.950164 0.000000 41 H 4.513438 6.281162 4.762396 2.499192 4.299154 42 H 6.394223 7.165894 4.506670 5.344762 4.652486 43 H 6.815296 5.597732 6.653129 8.333189 9.349159 44 H 7.243238 8.325491 3.662121 4.641103 7.106994 45 H 8.019581 6.768671 7.430425 9.294784 11.172932 46 H 5.496104 4.875888 4.439265 6.026992 9.500224 47 H 9.745445 8.550684 8.804921 10.738040 13.278452 48 H 7.819651 7.164667 6.498637 8.092292 11.927707 41 42 43 44 45 41 H 0.000000 42 H 6.218045 0.000000 43 H 10.474126 7.599719 0.000000 44 H 5.768046 4.166224 9.285100 0.000000 45 H 11.643303 9.164105 2.247943 10.034352 0.000000 46 H 8.485710 8.054567 4.795082 7.516153 4.296862 47 H 13.192647 11.076861 4.698589 11.225066 2.452064 48 H 10.526931 10.199833 6.344615 9.058659 4.958761 46 47 48 46 H 0.000000 47 H 4.956730 0.000000 48 H 2.479755 4.305173 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758636 0.0624082 0.0596476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6360315133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= -0.000036 0.000537 -0.000211 Rot= 1.000000 0.000407 0.000038 -0.000059 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= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2613 2184. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2760 1509. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085473 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 0.000031363 -0.000007316 0.000024711 2 9 -0.000002516 0.000002636 0.000000813 3 9 -0.000009905 0.000001037 -0.000007087 4 8 -0.000016009 -0.000000545 0.000006605 5 7 -0.000016662 -0.000001995 -0.000014683 6 7 -0.000012141 -0.000008888 -0.000011724 7 7 -0.000015994 0.000027044 0.000032881 8 7 -0.000008399 0.000016181 0.000011513 9 7 0.000017788 0.000007935 -0.000004635 10 6 -0.000009833 0.000010424 -0.000017315 11 6 0.000003655 -0.000010332 0.000006485 12 6 0.000001448 -0.000022329 0.000010459 13 6 0.000011456 -0.000008723 0.000050193 14 6 -0.000001344 0.000015447 0.000011631 15 6 -0.000018126 0.000013903 -0.000031050 16 6 0.000019907 0.000008264 -0.000024192 17 6 -0.000010260 0.000007585 -0.000012163 18 6 0.000035001 0.000001217 0.000013774 19 6 -0.000021241 -0.000003508 -0.000012382 20 6 0.000017459 0.000011189 -0.000013204 21 6 0.000008533 -0.000020189 0.000033740 22 6 -0.000026970 -0.000005243 -0.000013938 23 6 0.000006015 -0.000007887 0.000033977 24 6 -0.000022024 -0.000005244 -0.000009929 25 6 0.000022286 -0.000005119 -0.000047473 26 6 0.000005550 -0.000002614 0.000011851 27 6 0.000006416 -0.000004477 0.000018415 28 6 0.000022306 0.000003393 -0.000003438 29 6 -0.000002358 0.000009423 -0.000030444 30 6 -0.000007010 -0.000003222 0.000016554 31 6 -0.000024660 -0.000004951 0.000001162 32 1 0.000000907 -0.000002804 -0.000011429 33 1 -0.000001985 0.000003713 0.000005892 34 1 0.000003508 -0.000001089 0.000001043 35 1 0.000001053 -0.000004532 -0.000010572 36 1 0.000004072 -0.000004340 -0.000004386 37 1 0.000004344 -0.000000117 -0.000006954 38 1 0.000012160 -0.000001507 0.000001173 39 1 -0.000011680 0.000002269 -0.000006262 40 1 0.000002799 -0.000000929 0.000001555 41 1 0.000001971 0.000004041 -0.000000459 42 1 0.000006537 -0.000014227 0.000001516 43 1 -0.000009156 -0.000004821 0.000002288 44 1 -0.000002350 0.000003448 0.000005672 45 1 0.000009207 0.000003400 -0.000008031 46 1 0.000002235 0.000004674 -0.000006886 47 1 -0.000005862 -0.000003014 0.000001116 48 1 -0.000001490 0.000002739 0.000003617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050193 RMS 0.000013845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031838 RMS 0.000007586 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= -1.55D-08 DEPred=-2.94D-08 R= 5.27D-01 Trust test= 5.27D-01 RLast= 4.22D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00007 0.00182 0.00281 0.00381 0.00527 Eigenvalues --- 0.00797 0.01006 0.01302 0.01413 0.01501 Eigenvalues --- 0.01737 0.01800 0.01886 0.02024 0.02065 Eigenvalues --- 0.02077 0.02136 0.02143 0.02163 0.02180 Eigenvalues --- 0.02182 0.02196 0.02210 0.02216 0.02218 Eigenvalues --- 0.02242 0.02247 0.02270 0.02276 0.02286 Eigenvalues --- 0.02431 0.02504 0.02522 0.02843 0.03805 Eigenvalues --- 0.04616 0.04866 0.04938 0.05449 0.05626 Eigenvalues --- 0.05684 0.05764 0.06008 0.06185 0.06674 Eigenvalues --- 0.06990 0.08015 0.09066 0.09255 0.12095 Eigenvalues --- 0.13448 0.15730 0.15996 0.16000 0.16001 Eigenvalues --- 0.16003 0.16003 0.16010 0.16016 0.16040 Eigenvalues --- 0.16046 0.16301 0.16578 0.17033 0.17121 Eigenvalues --- 0.17626 0.18175 0.20357 0.21909 0.22310 Eigenvalues --- 0.22639 0.23338 0.23537 0.23956 0.24105 Eigenvalues --- 0.24245 0.24403 0.24847 0.25011 0.25021 Eigenvalues --- 0.25173 0.25439 0.25911 0.26401 0.26926 Eigenvalues --- 0.27652 0.28866 0.29501 0.30286 0.30798 Eigenvalues --- 0.32170 0.33627 0.34060 0.34428 0.34473 Eigenvalues --- 0.34520 0.34758 0.34841 0.35178 0.35269 Eigenvalues --- 0.35406 0.35415 0.35454 0.35491 0.35522 Eigenvalues --- 0.35599 0.35773 0.35874 0.36283 0.36373 Eigenvalues --- 0.37671 0.41329 0.41931 0.41983 0.42693 Eigenvalues --- 0.43007 0.44137 0.45214 0.45912 0.46302 Eigenvalues --- 0.46934 0.47271 0.47653 0.47726 0.47980 Eigenvalues --- 0.48472 0.48802 0.49414 0.52317 0.52616 Eigenvalues --- 0.53747 0.55794 0.56822 0.59550 0.62482 Eigenvalues --- 0.64486 0.78825 1.27344 Eigenvalue 1 is 6.78D-05 Eigenvector: D92 D91 D90 D89 D65 1 -0.49008 -0.48459 -0.44972 -0.44423 -0.10262 D63 D6 D5 D67 D7 1 -0.09652 -0.09418 -0.09328 -0.08965 -0.08550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.41969037D-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: 0.76978 0.34899 -0.11877 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00395219 RMS(Int)= 0.00000736 Iteration 2 RMS(Cart)= 0.00001221 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 3.30123 0.00002 -0.00003 0.00002 -0.00001 3.30122 R2 3.23256 -0.00002 -0.00003 -0.00006 -0.00009 3.23248 R3 2.55179 -0.00000 -0.00001 -0.00002 -0.00004 2.55176 R4 2.53083 0.00001 0.00001 0.00004 0.00005 2.53088 R5 2.65399 -0.00001 0.00001 0.00002 0.00003 2.65402 R6 1.84546 -0.00001 0.00000 0.00000 0.00001 1.84547 R7 2.55031 0.00000 0.00001 -0.00000 0.00001 2.55032 R8 2.73652 0.00001 -0.00000 0.00004 0.00003 2.73656 R9 2.53383 -0.00001 -0.00001 -0.00003 -0.00003 2.53380 R10 2.45361 0.00000 0.00001 0.00002 0.00003 2.45365 R11 2.60112 0.00003 0.00002 0.00004 0.00006 2.60119 R12 2.49971 -0.00002 0.00000 -0.00002 -0.00002 2.49969 R13 2.50114 0.00003 0.00001 0.00005 0.00006 2.50120 R14 2.55590 0.00003 0.00000 0.00004 0.00004 2.55594 R15 2.19709 0.00002 0.00001 0.00001 0.00002 2.19711 R16 2.94776 0.00001 -0.00000 0.00001 0.00001 2.94777 R17 2.92115 0.00000 0.00001 0.00000 0.00001 2.92116 R18 2.89779 -0.00001 0.00003 0.00001 0.00004 2.89783 R19 2.89052 -0.00000 0.00001 0.00000 0.00002 2.89054 R20 2.84344 -0.00000 0.00001 0.00000 0.00001 2.84345 R21 2.06802 -0.00001 -0.00001 -0.00003 -0.00004 2.06798 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05971 -0.00000 -0.00001 -0.00001 -0.00001 2.05970 R24 2.63656 -0.00002 0.00002 -0.00000 0.00002 2.63658 R25 2.63847 0.00002 -0.00000 0.00003 0.00003 2.63851 R26 2.06169 0.00000 0.00000 0.00001 0.00001 2.06170 R27 2.06547 -0.00000 -0.00000 -0.00001 -0.00001 2.06546 R28 2.06551 0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61649 0.00001 -0.00001 0.00002 0.00001 2.61650 R30 2.62897 -0.00001 0.00001 -0.00001 -0.00000 2.62897 R31 2.04878 -0.00000 -0.00000 -0.00001 -0.00001 2.04878 R32 2.59451 0.00000 0.00001 0.00000 0.00001 2.59452 R33 2.77723 0.00000 0.00002 0.00000 0.00003 2.77726 R34 2.62021 -0.00001 0.00001 -0.00002 -0.00001 2.62020 R35 2.04741 -0.00000 0.00000 0.00000 0.00001 2.04741 R36 2.61847 0.00002 -0.00001 0.00002 0.00001 2.61848 R37 2.04869 0.00000 0.00000 0.00000 0.00001 2.04870 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00001 2.04318 R39 2.04211 -0.00000 -0.00001 0.00000 -0.00001 2.04209 R40 2.65106 0.00002 0.00002 0.00004 0.00007 2.65112 R41 2.65008 -0.00000 0.00002 0.00002 0.00004 2.65012 R42 2.04367 0.00000 -0.00000 0.00000 0.00000 2.04367 R43 2.61610 0.00000 -0.00001 -0.00000 -0.00001 2.61609 R44 2.05018 -0.00001 -0.00000 -0.00002 -0.00002 2.05016 R45 2.61784 0.00000 -0.00001 -0.00000 -0.00001 2.61782 R46 2.04865 0.00000 -0.00002 -0.00000 -0.00002 2.04862 R47 2.65015 -0.00000 0.00002 0.00001 0.00003 2.65018 R48 2.04981 -0.00000 -0.00000 -0.00001 -0.00001 2.04980 R49 2.64786 0.00000 -0.00000 0.00001 0.00001 2.64788 R50 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R51 2.69915 -0.00000 -0.00002 -0.00002 -0.00004 2.69911 A1 1.56375 0.00000 0.00001 0.00001 0.00002 1.56377 A2 1.86921 0.00001 -0.00001 0.00001 -0.00000 1.86921 A3 2.09768 0.00001 -0.00000 0.00002 0.00002 2.09770 A4 1.91094 0.00000 0.00001 0.00001 0.00002 1.91096 A5 2.27384 -0.00002 -0.00001 -0.00003 -0.00003 2.27381 A6 1.95563 0.00000 -0.00000 -0.00000 -0.00001 1.95563 A7 1.79347 0.00002 -0.00001 0.00002 0.00001 1.79348 A8 1.79145 0.00000 -0.00001 0.00001 0.00000 1.79145 A9 1.87374 -0.00001 -0.00000 -0.00003 -0.00004 1.87370 A10 1.90485 0.00001 0.00001 0.00004 0.00005 1.90490 A11 1.93165 0.00000 -0.00001 0.00001 0.00000 1.93165 A12 1.91960 -0.00001 -0.00002 -0.00003 -0.00005 1.91955 A13 1.90857 0.00001 0.00003 0.00005 0.00009 1.90866 A14 1.92479 -0.00001 -0.00001 -0.00004 -0.00005 1.92474 A15 1.94166 0.00002 0.00002 0.00005 0.00007 1.94173 A16 1.96970 -0.00000 0.00003 0.00001 0.00005 1.96975 A17 1.85530 -0.00000 -0.00002 -0.00000 -0.00002 1.85528 A18 1.92036 -0.00001 0.00001 -0.00001 0.00000 1.92036 A19 1.90050 -0.00000 -0.00001 -0.00004 -0.00006 1.90045 A20 1.87277 0.00000 -0.00004 -0.00001 -0.00006 1.87272 A21 1.94432 0.00000 0.00001 0.00001 0.00003 1.94434 A22 1.89331 -0.00000 -0.00000 -0.00002 -0.00003 1.89328 A23 1.87757 -0.00000 -0.00001 -0.00003 -0.00004 1.87753 A24 1.89608 0.00000 0.00001 0.00009 0.00010 1.89618 A25 1.94580 -0.00000 -0.00001 -0.00002 -0.00003 1.94578 A26 1.90583 -0.00000 -0.00000 -0.00003 -0.00004 1.90579 A27 2.14679 0.00001 -0.00000 0.00002 0.00001 2.14681 A28 2.10646 0.00000 0.00000 0.00001 0.00001 2.10647 A29 2.02993 -0.00001 0.00000 -0.00002 -0.00002 2.02991 A30 1.92511 0.00001 0.00003 0.00009 0.00012 1.92523 A31 1.93060 0.00001 -0.00002 0.00001 -0.00000 1.93060 A32 1.92006 -0.00000 -0.00000 -0.00002 -0.00002 1.92004 A33 1.89958 -0.00001 -0.00001 -0.00002 -0.00003 1.89954 A34 1.89653 -0.00001 0.00001 -0.00004 -0.00003 1.89650 A35 1.89121 -0.00000 -0.00000 -0.00003 -0.00003 1.89118 A36 1.98261 -0.00001 0.00000 -0.00001 -0.00001 1.98260 A37 2.10898 -0.00000 -0.00007 -0.00003 -0.00010 2.10888 A38 2.19131 0.00001 0.00006 0.00004 0.00010 2.19141 A39 2.08244 -0.00000 0.00001 0.00001 0.00002 2.08246 A40 2.04287 -0.00001 -0.00001 -0.00003 -0.00004 2.04283 A41 2.15788 0.00001 -0.00000 0.00002 0.00001 2.15789 A42 2.13396 0.00000 0.00000 0.00001 0.00002 2.13397 A43 2.05641 0.00001 0.00000 0.00006 0.00006 2.05647 A44 2.09279 -0.00001 -0.00001 -0.00007 -0.00008 2.09271 A45 2.00056 -0.00001 -0.00002 -0.00002 -0.00004 2.00052 A46 2.07728 -0.00001 0.00004 0.00000 0.00005 2.07732 A47 2.20534 0.00002 -0.00002 0.00002 -0.00000 2.20534 A48 2.04865 -0.00000 -0.00000 -0.00001 -0.00002 2.04863 A49 2.11058 -0.00000 0.00000 -0.00002 -0.00002 2.11056 A50 2.12396 0.00000 -0.00000 0.00004 0.00004 2.12399 A51 2.06653 0.00000 -0.00001 -0.00001 -0.00002 2.06651 A52 2.12156 -0.00000 0.00000 -0.00002 -0.00002 2.12155 A53 2.09509 0.00000 0.00001 0.00003 0.00004 2.09513 A54 1.92687 -0.00001 -0.00000 -0.00002 -0.00002 1.92685 A55 2.14399 -0.00001 0.00001 -0.00003 -0.00002 2.14397 A56 2.21230 0.00002 -0.00001 0.00005 0.00004 2.21234 A57 1.92219 0.00001 0.00002 0.00003 0.00004 1.92223 A58 2.10648 -0.00002 -0.00008 -0.00005 -0.00013 2.10635 A59 2.25452 0.00000 0.00006 0.00003 0.00009 2.25460 A60 2.06891 0.00001 -0.00001 0.00001 0.00000 2.06891 A61 2.08485 -0.00001 -0.00000 -0.00003 -0.00003 2.08483 A62 2.12942 -0.00000 0.00001 0.00002 0.00003 2.12945 A63 2.12519 0.00002 0.00000 0.00002 0.00002 2.12521 A64 2.08535 -0.00001 0.00003 -0.00000 0.00003 2.08538 A65 2.07264 -0.00001 -0.00004 -0.00002 -0.00005 2.07259 A66 2.00201 -0.00002 0.00001 -0.00002 -0.00002 2.00200 A67 2.12290 0.00001 -0.00001 0.00002 0.00000 2.12290 A68 2.15826 0.00001 0.00000 0.00001 0.00001 2.15827 A69 2.10950 -0.00000 0.00001 0.00000 0.00001 2.10951 A70 2.10192 0.00001 0.00008 0.00005 0.00013 2.10206 A71 2.07176 -0.00001 -0.00009 -0.00005 -0.00014 2.07162 A72 2.11027 0.00001 0.00003 0.00004 0.00007 2.11034 A73 2.07352 0.00000 0.00001 0.00003 0.00004 2.07356 A74 2.09939 -0.00001 -0.00004 -0.00007 -0.00011 2.09929 A75 2.09104 -0.00000 0.00001 -0.00002 -0.00001 2.09103 A76 2.09891 -0.00000 -0.00003 -0.00003 -0.00006 2.09885 A77 2.09323 0.00001 0.00002 0.00005 0.00007 2.09331 A78 2.09023 -0.00001 -0.00001 -0.00005 -0.00005 2.09018 A79 2.10004 0.00000 -0.00002 0.00000 -0.00002 2.10002 A80 2.09291 0.00001 0.00003 0.00005 0.00008 2.09299 A81 2.09269 0.00001 -0.00001 0.00005 0.00004 2.09273 A82 2.09460 -0.00000 0.00000 -0.00001 -0.00001 2.09459 A83 2.09590 -0.00001 0.00000 -0.00003 -0.00003 2.09587 A84 3.14159 -0.00001 0.00003 -0.00001 0.00002 3.14161 A85 3.14153 -0.00000 0.00002 -0.00001 0.00001 3.14154 D1 0.00679 0.00000 0.00006 0.00004 0.00010 0.00689 D2 3.12392 0.00000 0.00010 -0.00010 0.00000 3.12393 D3 -0.00383 -0.00000 0.00002 -0.00005 -0.00002 -0.00386 D4 3.13882 -0.00000 0.00072 -0.00004 0.00068 3.13950 D5 -2.81076 0.00001 0.00009 0.00013 0.00021 -2.81055 D6 -0.73072 0.00000 0.00006 0.00009 0.00016 -0.73056 D7 1.39063 0.00000 0.00005 0.00008 0.00013 1.39076 D8 3.10504 -0.00000 -0.00003 0.00020 0.00017 3.10522 D9 0.00027 -0.00001 0.00004 -0.00009 -0.00006 0.00022 D10 -0.98476 -0.00000 -0.00007 0.00008 0.00001 -0.98474 D11 1.10143 0.00000 -0.00005 0.00018 0.00014 1.10157 D12 -3.12222 -0.00000 -0.00006 0.00012 0.00006 -3.12216 D13 2.11133 0.00000 -0.00015 0.00045 0.00030 2.11163 D14 -2.08567 0.00001 -0.00013 0.00055 0.00042 -2.08525 D15 -0.02613 0.00000 -0.00014 0.00049 0.00035 -0.02579 D16 -0.00542 0.00000 -0.00003 0.00008 0.00005 -0.00537 D17 -3.13948 0.00000 0.00002 0.00003 0.00005 -3.13943 D18 -3.10529 -0.00000 0.00004 -0.00026 -0.00022 -3.10550 D19 0.04384 -0.00000 0.00010 -0.00031 -0.00022 0.04362 D20 -0.00769 -0.00000 -0.00013 -0.00002 -0.00015 -0.00785 D21 -3.12347 0.00000 -0.00017 0.00012 -0.00004 -3.12352 D22 0.00472 -0.00000 0.00015 -0.00001 0.00014 0.00485 D23 -3.13650 0.00000 -0.00022 -0.00002 -0.00025 -3.13675 D24 0.00500 0.00001 -0.00003 0.00008 0.00005 0.00505 D25 -3.14136 0.00000 -0.00001 0.00005 0.00005 -3.14131 D26 0.00785 0.00000 0.00001 -0.00002 -0.00001 0.00784 D27 3.14155 0.00000 -0.00004 0.00003 -0.00001 3.14154 D28 -0.00813 -0.00001 0.00001 -0.00004 -0.00003 -0.00816 D29 3.13833 0.00000 -0.00001 -0.00001 -0.00002 3.13832 D30 -0.92340 0.00000 0.00014 0.00008 0.00022 -0.92319 D31 1.24502 0.00000 0.00020 0.00011 0.00031 1.24534 D32 -2.98990 0.00000 0.00016 0.00010 0.00026 -2.98964 D33 -2.99395 -0.00000 0.00014 0.00007 0.00021 -2.99374 D34 -0.82552 -0.00000 0.00020 0.00010 0.00031 -0.82522 D35 1.22274 -0.00000 0.00016 0.00009 0.00025 1.22299 D36 1.17313 0.00001 0.00015 0.00010 0.00025 1.17338 D37 -2.94163 0.00000 0.00021 0.00013 0.00034 -2.94128 D38 -0.89336 0.00000 0.00016 0.00012 0.00029 -0.89308 D39 1.16665 0.00001 0.00004 0.00015 0.00018 1.16684 D40 -0.91789 0.00000 0.00002 0.00011 0.00014 -0.91775 D41 -3.01885 0.00000 0.00003 0.00011 0.00013 -3.01871 D42 -3.06522 0.00000 0.00002 0.00011 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D61 1.06398 -0.00000 0.00015 -0.00019 -0.00004 1.06394 D62 -1.02481 -0.00000 0.00017 -0.00015 0.00002 -1.02479 D63 1.92237 -0.00001 0.00014 -0.00020 -0.00006 1.92231 D64 -1.24677 -0.00001 0.00018 -0.00036 -0.00018 -1.24695 D65 -2.18075 0.00000 0.00021 -0.00014 0.00007 -2.18068 D66 0.93329 -0.00000 0.00025 -0.00029 -0.00004 0.93325 D67 -0.11556 -0.00000 0.00017 -0.00020 -0.00003 -0.11559 D68 2.99848 -0.00001 0.00022 -0.00036 -0.00014 2.99834 D69 -0.00175 0.00000 -0.00005 0.00002 -0.00003 -0.00178 D70 3.14079 0.00000 -0.00007 -0.00004 -0.00010 3.14068 D71 3.13587 0.00000 0.00003 0.00011 0.00014 3.13602 D72 -0.00478 0.00000 0.00001 0.00006 0.00007 -0.00470 D73 -3.14156 -0.00000 0.00007 0.00004 0.00010 -3.14145 D74 0.00834 0.00000 0.00006 0.00006 0.00012 0.00846 D75 0.00391 -0.00000 -0.00001 -0.00006 -0.00007 0.00384 D76 -3.12938 -0.00000 -0.00001 -0.00004 -0.00005 -3.12943 D77 -3.13852 -0.00000 -0.00002 -0.00007 -0.00010 -3.13862 D78 0.00305 -0.00000 -0.00002 -0.00005 -0.00007 0.00298 D79 0.00215 -0.00000 -0.00001 -0.00002 -0.00003 0.00212 D80 -3.13946 0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00054 0.00000 0.00000 0.00001 0.00002 -0.00052 D82 -3.14087 0.00000 0.00000 0.00003 0.00003 -3.14083 D83 3.13258 -0.00000 0.00001 -0.00000 0.00000 3.13258 D84 -0.00775 -0.00000 0.00001 0.00001 0.00002 -0.00773 D85 0.00046 0.00000 -0.00010 0.00004 -0.00006 0.00041 D86 3.14088 0.00000 -0.00088 0.00004 -0.00083 3.14004 D87 -3.14153 0.00000 0.00031 0.00005 0.00036 -3.14118 D88 -0.00112 0.00000 -0.00047 0.00005 -0.00042 -0.00154 D89 -3.10051 -0.00000 -0.00666 -0.00002 -0.00668 -3.10719 D90 0.04149 -0.00000 -0.00666 -0.00003 -0.00669 0.03480 D91 0.04150 -0.00000 -0.00708 -0.00003 -0.00711 0.03439 D92 -3.09968 -0.00000 -0.00708 -0.00003 -0.00712 -3.10680 D93 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00157 -0.00000 0.00000 -0.00002 -0.00002 0.00155 D95 0.00012 -0.00000 -0.00000 -0.00002 -0.00003 0.00010 D96 -3.14000 -0.00000 -0.00000 -0.00004 -0.00005 -3.14005 D97 3.14073 -0.00000 -0.00000 0.00001 0.00001 3.14074 D98 -0.00234 0.00000 0.00000 0.00003 0.00003 -0.00231 D99 -0.00211 -0.00000 -0.00000 -0.00001 -0.00001 -0.00212 D100 3.13801 0.00000 -0.00000 0.00001 0.00001 3.13802 D101 -3.13986 -0.00000 -0.00039 -0.00001 -0.00040 -3.14027 D102 0.00469 -0.00000 -0.00092 0.00000 -0.00092 0.00377 D103 0.00132 -0.00000 -0.00039 -0.00000 -0.00039 0.00093 D104 -3.13731 -0.00000 -0.00092 0.00001 -0.00091 -3.13822 D105 3.14029 0.00000 0.00033 -0.00000 0.00033 3.14062 D106 -0.00003 0.00000 0.00024 0.00002 0.00026 0.00023 D107 -0.00091 0.00000 0.00033 -0.00001 0.00032 -0.00058 D108 -3.14122 0.00000 0.00024 0.00001 0.00025 -3.14097 D109 -0.00084 0.00000 0.00018 0.00001 0.00019 -0.00064 D110 -3.14098 0.00000 -0.00006 0.00000 -0.00006 -3.14104 D111 3.13785 0.00000 0.00070 -0.00000 0.00070 3.13855 D112 -0.00230 0.00000 0.00046 -0.00001 0.00045 -0.00185 D113 0.00001 0.00000 -0.00006 0.00001 -0.00006 -0.00004 D114 -3.14097 0.00000 -0.00015 0.00002 -0.00013 -3.14111 D115 3.14031 0.00000 0.00003 -0.00001 0.00002 3.14033 D116 -0.00067 -0.00000 -0.00006 0.00000 -0.00006 -0.00073 D117 -0.00008 0.00000 0.00009 -0.00001 0.00008 0.00000 D118 -3.14128 0.00000 -0.00003 -0.00001 -0.00004 -3.14132 D119 3.14007 0.00000 0.00034 -0.00000 0.00033 3.14040 D120 -0.00113 0.00000 0.00021 -0.00000 0.00021 -0.00092 D121 0.00049 -0.00000 -0.00015 0.00000 -0.00015 0.00034 D122 -3.14149 -0.00000 -0.00003 0.00000 -0.00003 -3.14152 D123 3.14148 -0.00000 -0.00007 -0.00001 -0.00007 3.14140 D124 -0.00051 -0.00000 0.00006 -0.00001 0.00005 -0.00045 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.026078 0.000006 NO RMS Displacement 0.003953 0.000004 NO Predicted change in Energy=-6.925627D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750793 -1.707361 2.561968 2 9 0 -3.564031 -1.130500 1.730782 3 9 0 -6.999951 -1.090821 -1.439722 4 8 0 -0.864076 0.290952 -1.252328 5 7 0 -2.131639 2.032331 0.737162 6 7 0 1.549933 -1.021080 0.228762 7 7 0 -1.829548 2.737633 -0.373078 8 7 0 -3.509495 3.731813 0.751230 9 7 0 8.654314 0.924697 -1.675475 10 6 0 -1.554186 -0.209191 -0.136049 11 6 0 -0.884923 -1.562327 0.256862 12 6 0 -1.431346 0.798928 1.029344 13 6 0 -3.029763 -0.451684 -0.475738 14 6 0 -0.803388 -2.509203 -0.941669 15 6 0 0.479049 -1.384410 0.866789 16 6 0 -3.962343 -0.896221 0.461980 17 6 0 -3.507945 -0.236047 -1.769694 18 6 0 2.650290 -0.968343 1.054083 19 6 0 -5.297448 -1.118421 0.170049 20 6 0 -4.839529 -0.445339 -2.113914 21 6 0 -3.134806 2.635468 1.391151 22 6 0 2.402244 -1.309675 2.360602 23 6 0 -5.713166 -0.883493 -1.131685 24 6 0 3.946463 -0.567022 0.489474 25 6 0 -2.685662 3.744682 -0.321385 26 6 0 5.112681 -0.532930 1.268539 27 6 0 4.028184 -0.206557 -0.863327 28 6 0 6.323801 -0.150390 0.717773 29 6 0 5.234427 0.177575 -1.425871 30 6 0 6.391627 0.208018 -0.636371 31 6 0 7.638975 0.603071 -1.209187 32 1 0 -1.526762 -2.012078 1.020619 33 1 0 -0.373773 1.028923 1.182396 34 1 0 -1.847400 0.394915 1.952193 35 1 0 -0.147513 -2.094002 -1.708307 36 1 0 -1.794462 -2.669054 -1.373940 37 1 0 -0.404808 -3.477151 -0.627183 38 1 0 -1.064705 1.244951 -1.310165 39 1 0 -2.801626 0.098618 -2.521044 40 1 0 -5.984666 -1.462347 0.933789 41 1 0 -5.198310 -0.274873 -3.122647 42 1 0 -3.547344 2.252046 2.314081 43 1 0 3.085133 -1.349895 3.197146 44 1 0 -2.706662 4.511027 -1.084172 45 1 0 5.081421 -0.809271 2.317184 46 1 0 3.127444 -0.232016 -1.466037 47 1 0 7.219507 -0.128077 1.329169 48 1 0 5.286586 0.454946 -2.473365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431856 0.000000 3 F 8.744580 4.675384 0.000000 4 O 4.598903 4.267227 6.292326 0.000000 5 N 5.061978 3.611444 6.180078 2.932095 0.000000 6 N 2.559971 5.331104 8.711441 3.121297 4.809964 7 N 5.918668 4.732559 6.521338 2.773349 1.349572 8 N 7.142369 4.960301 6.343607 4.780378 2.187904 9 N 9.346084 12.849685 15.785243 9.548845 11.107856 10 C 3.851849 2.893674 5.668614 1.404447 2.473938 11 C 2.830214 3.088129 6.363512 2.390132 3.834912 12 C 3.659529 2.960246 6.377837 2.405381 1.448124 13 C 5.009689 2.369592 4.135233 2.417602 2.906559 14 C 3.915853 4.082153 6.376304 2.817989 5.020782 15 C 1.746932 4.142155 7.832089 3.016866 4.301931 16 C 5.223175 1.350333 3.589067 3.734634 3.464624 17 C 6.250193 3.613382 3.610211 2.745075 3.650216 18 C 2.535340 6.253160 9.968009 4.388180 5.654319 19 C 6.530647 2.332545 2.343212 4.864594 4.502355 20 C 7.396504 4.108288 2.353424 4.133846 4.647596 21 C 5.943808 3.805535 6.069466 4.200113 1.340828 22 C 1.710553 6.002102 10.143551 5.126804 5.861797 23 C 7.490300 3.587967 1.339286 4.990746 4.982163 24 C 3.975916 7.633209 11.127450 5.187609 6.615233 25 C 7.060291 5.361932 6.576158 4.014109 2.087968 26 C 4.698757 8.709541 12.424242 6.538744 7.703447 27 C 4.972559 8.076187 11.078534 4.932854 6.746673 28 C 6.073189 9.987794 13.530024 7.466033 8.732646 29 C 6.289579 9.438664 12.299960 6.102025 7.897959 30 C 6.761439 10.320378 13.478380 7.282274 8.823876 31 C 8.185766 11.711364 14.738405 8.508888 10.064590 32 H 2.766924 2.330661 6.071062 3.302936 4.099204 33 H 3.264218 3.891219 7.434719 2.590922 2.072475 34 H 3.397351 2.307106 6.345178 3.353608 2.058694 35 H 4.380832 4.942496 6.930687 2.531677 5.190732 36 H 4.784824 3.890736 5.439877 3.105163 5.164635 37 H 3.825997 4.587752 7.060503 3.847120 5.932771 38 H 5.196690 4.597473 6.379636 0.976581 2.439234 39 H 6.458967 4.491105 4.495549 2.323948 3.847601 40 H 6.933787 2.569979 2.608139 5.837259 5.205502 41 H 8.352167 5.192181 2.596906 4.754349 5.442957 42 H 5.849131 3.432511 6.098057 4.874945 2.130533 43 H 2.445481 6.812470 11.102999 6.171422 6.686231 44 H 7.994790 6.362851 7.066784 4.607866 3.129192 45 H 4.429540 8.671269 12.655164 7.021456 7.911979 46 H 4.904073 7.470125 10.163777 4.031302 6.135088 47 H 6.771867 10.837474 14.518492 8.496118 9.615704 48 H 7.113619 9.925821 12.426456 6.272836 8.235635 6 7 8 9 10 6 N 0.000000 7 N 5.090287 0.000000 8 N 6.961377 2.252707 0.000000 9 N 7.608180 10.718878 12.717196 0.000000 10 C 3.229211 2.969138 4.487985 10.386001 0.000000 11 C 2.494446 4.447336 5.929646 10.045708 1.559894 12 C 3.583487 2.425681 3.605255 10.442815 1.545812 13 C 4.668420 3.409223 4.386028 11.825881 1.533467 14 C 3.020354 5.376392 7.009936 10.088521 2.550054 15 C 1.298414 4.884479 6.488265 8.867359 2.553599 16 C 5.518620 4.295467 4.659124 12.925343 2.574660 17 C 5.494746 3.689217 4.700954 12.217886 2.546898 18 C 1.376489 5.986652 7.754105 6.861661 4.435126 19 C 6.848324 5.214448 5.201857 14.220828 3.864247 20 C 6.829702 4.714001 5.237045 13.570300 3.842030 21 C 6.055433 2.196962 1.323579 12.300987 3.594828 22 C 2.313971 6.462336 7.934441 7.769859 4.806004 23 C 7.390693 5.363817 5.450008 14.491023 4.329329 24 C 2.453059 6.710220 8.610448 5.392225 5.547654 25 C 6.399641 1.322781 1.352543 11.763542 4.116758 26 C 3.743341 7.847677 9.633149 4.830637 6.820909 27 C 2.828044 6.574315 8.656452 4.831190 5.629546 28 C 4.877197 8.718241 10.571960 3.509237 7.924339 29 C 4.213084 7.586963 9.686514 3.509433 6.920873 30 C 5.069630 8.605580 10.600698 2.590968 7.972474 31 C 6.463900 9.742092 11.743963 1.162661 9.291158 32 H 3.327937 4.959217 6.082441 10.933796 2.142204 33 H 2.968598 2.731020 4.162244 9.470198 2.159768 34 H 4.064126 3.300839 3.916601 11.123248 2.193553 35 H 2.790111 5.287417 7.161869 9.305148 2.828999 36 H 4.058256 5.498656 6.959079 11.053636 2.764241 37 H 3.253604 6.381065 7.969208 10.126345 3.498835 38 H 3.786756 1.921254 4.051029 9.731153 1.932011 39 H 5.267943 3.538799 4.940544 11.516768 2.709069 40 H 7.580366 6.050846 5.756656 15.060079 4.726955 41 H 7.571496 5.289979 5.823449 13.979573 4.712082 42 H 6.406570 3.226057 2.152590 12.905769 4.004186 43 H 3.358014 7.321781 8.677291 7.741575 5.825348 44 H 7.102577 2.102357 2.149515 11.928251 4.950514 45 H 4.108258 8.220677 9.842637 5.631477 7.099981 46 H 2.446121 5.880913 8.042212 5.650500 4.866934 47 H 5.844007 9.643409 11.416841 3.492119 8.895568 48 H 4.841769 7.762810 9.925065 3.492691 7.259496 11 12 13 14 15 11 C 0.000000 12 C 2.543783 0.000000 13 C 2.523999 2.526706 0.000000 14 C 1.529608 3.901661 3.067120 0.000000 15 C 1.504687 2.905684 3.870933 2.486026 0.000000 16 C 3.155359 3.098610 1.395218 3.814570 4.486442 17 C 3.570181 3.635664 1.396238 3.628704 4.915883 18 C 3.672343 4.447877 5.905107 4.276116 2.218666 19 C 4.435648 4.400155 2.450301 4.833919 5.824441 20 C 4.744170 4.800415 2.441088 4.682321 6.168769 21 C 4.895924 2.530921 3.609268 6.111072 5.430868 22 C 3.910885 4.573278 6.187704 4.756043 2.436338 23 C 5.069596 5.082772 2.795957 5.175418 6.525974 24 C 4.938323 5.574774 7.043627 5.327413 3.582381 25 C 5.633948 3.474945 4.213279 6.560395 6.142861 26 C 6.168825 6.682466 8.327575 6.617443 4.728316 27 C 5.218386 5.865122 7.072830 5.352794 4.120316 28 C 7.360142 7.819244 9.434215 7.688599 5.975461 29 C 6.580675 7.130686 8.342395 6.626344 5.505425 30 C 7.541895 8.020143 9.445825 7.697061 6.305070 31 C 8.916002 9.344523 10.745811 9.001740 7.715200 32 H 1.094330 2.812639 2.633045 2.149646 2.107346 33 H 2.798653 1.093061 3.463508 4.149043 2.578971 34 H 2.762482 1.089944 2.830117 4.230639 3.123534 35 H 2.165258 4.184735 3.538899 1.091007 2.743578 36 H 2.170627 4.234917 2.692483 1.092994 3.440934 37 H 2.163007 4.699225 4.008339 1.093019 2.718955 38 H 3.220047 2.409702 2.726957 3.781236 3.746444 39 H 3.761549 3.869542 2.130295 3.645286 4.943644 40 H 5.145445 5.084803 3.426318 5.608823 6.464532 41 H 5.628848 5.708073 3.426366 5.391125 7.027025 42 H 5.086264 2.870462 3.919329 6.387386 5.615186 43 H 4.944870 5.451182 7.189493 5.796066 3.496202 44 H 6.480951 4.457920 5.010298 7.275052 6.979339 45 H 6.356829 6.830884 8.586012 6.938363 4.859657 46 H 4.564778 5.298333 6.240204 4.572962 3.712693 47 H 8.299921 8.705543 10.412010 8.671408 6.872114 48 H 7.043512 7.584056 8.600823 6.944066 6.136145 16 17 18 19 20 16 C 0.000000 17 C 2.371219 0.000000 18 C 6.639481 6.814237 0.000000 19 C 1.384594 2.782716 7.998161 0.000000 20 C 2.758257 1.391189 8.149057 2.424710 0.000000 21 C 3.744463 4.286697 6.824105 4.501088 4.968192 22 C 6.654599 7.289881 1.372962 8.007519 8.556381 23 C 2.367553 2.385213 8.644777 1.386551 1.385639 24 C 7.915703 7.796255 1.469662 9.265850 9.164393 25 C 4.876633 4.315083 7.250993 5.541904 5.040692 26 C 9.118037 9.145173 2.509771 10.484287 10.511667 27 C 8.128997 7.590494 2.481002 9.426918 8.958645 28 C 10.316320 10.141896 3.778470 11.674353 11.520650 29 C 9.449741 8.758902 3.760461 10.730655 10.116621 30 C 10.470455 9.974124 4.270723 11.791702 11.346757 31 C 11.816568 11.192503 5.699011 13.123143 12.555109 32 H 2.736653 3.855544 4.305609 3.967388 4.822281 33 H 4.135579 4.487540 3.626361 5.466123 5.743003 34 H 2.891497 4.124072 4.784797 4.167620 5.117821 35 H 4.549479 3.840348 4.089695 5.567927 4.989752 36 H 3.348619 3.002028 5.342614 4.130288 3.842513 37 H 4.528083 4.630286 4.295858 5.489729 5.573958 38 H 4.015149 2.893777 4.928440 5.068795 4.213359 39 H 3.351926 1.084165 6.606309 3.866820 2.148184 40 H 2.152415 3.866106 8.649911 1.083444 3.410885 41 H 3.842296 2.165485 8.917763 3.400478 1.084124 42 H 3.676151 4.782194 7.097124 4.361168 5.343479 43 H 7.573234 8.329396 2.219772 8.915412 9.582580 44 H 5.762434 4.862787 7.955662 6.322652 5.493182 45 H 9.232498 9.529343 2.744290 10.603145 10.871630 46 H 7.377228 6.642334 2.668494 8.627937 7.996118 47 H 11.241701 11.166594 4.653973 12.609461 12.544952 48 H 9.797173 8.849655 4.628035 11.022019 10.172410 21 22 23 24 25 21 C 0.000000 22 C 6.867527 0.000000 23 C 5.039418 8.845201 0.000000 24 C 7.823896 2.537177 9.799834 0.000000 25 C 2.089226 7.656786 5.589488 7.951941 0.000000 26 C 8.835996 3.023641 11.094275 1.402914 9.035484 27 C 8.029209 3.775482 9.768529 1.402385 7.809078 28 C 9.883303 4.406976 12.200266 2.424342 9.870251 29 C 9.166292 4.956869 11.002827 2.425246 8.756251 30 C 10.037744 5.215402 12.163994 2.801258 9.747019 31 C 11.267953 6.620072 13.434863 4.229564 10.828483 32 H 4.931814 4.210228 4.840671 5.685640 6.023646 33 H 3.201229 3.816213 6.125473 4.657427 3.870598 34 H 2.644289 4.596945 5.107718 6.052580 4.134341 35 H 6.395190 4.865434 5.724886 4.891068 6.515825 36 H 6.130270 5.779883 4.313138 6.391327 6.560344 37 H 6.992187 4.637279 5.929608 5.352507 7.579622 38 H 3.676407 5.658655 5.115694 5.624389 3.139083 39 H 4.674601 7.272828 3.372229 7.419097 4.259780 40 H 5.012282 8.508782 2.162167 9.981300 6.290631 41 H 5.753478 9.428959 2.144628 9.836648 5.506114 42 H 1.081203 6.934380 5.137674 8.211789 3.148990 43 H 7.604760 1.080630 9.816637 2.947247 8.463855 44 H 3.135004 8.476318 6.175935 8.516280 1.081466 45 H 8.957129 2.725854 11.332401 2.165026 9.382330 46 H 7.456659 4.041093 8.870884 2.146403 7.135583 47 H 10.716941 5.066167 13.186375 3.407429 10.762665 48 H 9.518876 5.899200 11.161813 3.408631 8.888763 26 27 28 29 30 26 C 0.000000 27 C 2.414022 0.000000 28 C 1.384373 2.787990 0.000000 29 C 2.789172 1.385292 2.426830 0.000000 30 C 2.411097 2.410238 1.402413 1.401196 0.000000 31 C 3.716421 3.716575 2.451645 2.451500 1.428307 32 H 6.806729 6.137311 8.073966 7.516220 8.389001 33 H 5.705084 5.008854 6.816462 6.243377 7.053541 34 H 7.054857 6.543042 8.281888 7.849256 8.638123 35 H 6.242451 4.659709 7.179233 5.848513 7.014891 36 H 7.697684 6.342540 8.753577 7.583618 8.708249 37 H 6.534898 5.513979 7.625642 6.767266 7.731241 38 H 6.926086 5.314513 7.787780 6.389971 7.558182 39 H 8.797502 7.034732 9.686348 8.110720 9.385087 40 H 11.141229 10.250063 12.380074 11.581251 12.586825 41 H 11.210069 9.499336 12.145919 10.579497 11.863448 42 H 9.156707 8.574921 10.283939 9.767813 10.567231 43 H 2.915118 4.322500 4.251479 5.322115 5.296778 44 H 9.597858 8.225722 10.321098 9.052980 10.074486 45 H 1.084896 3.404148 2.129729 3.873982 3.387478 46 H 3.392584 1.084085 3.872000 2.146801 3.396597 47 H 2.146228 3.872692 1.084709 3.409430 2.159096 48 H 3.874014 2.147880 3.409635 1.084851 2.157924 31 32 33 34 35 31 C 0.000000 32 H 9.788861 0.000000 33 H 8.372882 3.256262 0.000000 34 H 10.001448 2.600819 1.779362 0.000000 35 H 8.255466 3.058771 4.261457 4.741686 0.000000 36 H 9.986174 2.497437 4.714683 4.522595 1.776211 37 H 9.038218 2.473959 4.855949 4.871052 1.774297 38 H 8.727901 4.031661 2.595556 3.460947 3.485451 39 H 10.534780 4.315518 4.524976 4.583470 3.537293 40 H 13.944960 4.492510 6.144131 4.647961 6.438324 41 H 13.008766 5.802138 6.596168 6.118106 5.551589 42 H 11.843407 4.892704 3.584452 2.543562 6.828367 43 H 6.630787 5.142503 4.656396 5.378117 5.921753 44 H 11.059835 6.955085 4.764950 5.186542 7.110921 45 H 4.579420 6.840754 5.867354 7.042148 6.722861 46 H 4.595352 5.568996 4.567569 6.068477 3.775053 47 H 2.674656 8.952200 7.682323 9.103322 8.207564 48 H 2.674663 8.044616 6.762670 8.395411 6.050775 36 37 38 39 40 36 H 0.000000 37 H 1.772514 0.000000 38 H 3.981965 4.816656 0.000000 39 H 3.160733 4.702932 2.407738 0.000000 40 H 4.933514 6.134402 6.047380 4.950175 0.000000 41 H 4.514007 6.281687 4.762525 2.499103 4.299201 42 H 6.394632 7.165910 4.506983 5.345259 4.652146 43 H 6.815090 5.597356 6.653588 8.333656 9.348619 44 H 7.243592 8.325764 3.662560 4.641441 7.106241 45 H 8.022528 6.773890 7.426463 9.293823 11.171328 46 H 5.492976 4.869433 4.447453 6.031270 9.502811 47 H 9.747563 8.554168 8.802241 10.737720 13.277303 48 H 7.817247 7.159730 6.505078 8.096197 11.930039 41 42 43 44 45 41 H 0.000000 42 H 6.218442 0.000000 43 H 10.474296 7.598917 0.000000 44 H 5.767887 4.166277 9.285740 0.000000 45 H 11.642604 9.155723 2.247615 10.026417 0.000000 46 H 8.489073 8.063043 4.795490 7.528550 4.296978 47 H 13.192513 11.070687 4.698428 11.219373 2.451858 48 H 10.530301 10.207229 6.344962 9.070483 4.958800 46 47 48 46 H 0.000000 47 H 4.956709 0.000000 48 H 2.479622 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): 0.2759068 0.0623941 0.0596445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5721336479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= -0.000028 -0.000151 0.000073 Rot= 1.000000 -0.000123 -0.000013 0.000025 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= 41559852. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 202. 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 3.55D-15 for 2971. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3069 372. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085483 A.U. after 8 cycles NFock= 8 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 0.000013656 -0.000003072 0.000026274 2 9 0.000009043 -0.000005790 0.000010636 3 9 0.000008143 0.000003342 -0.000000611 4 8 -0.000022005 0.000016939 0.000017743 5 7 0.000003683 -0.000007106 -0.000018952 6 7 -0.000017267 -0.000013448 0.000003391 7 7 -0.000007796 0.000006711 0.000028220 8 7 -0.000000709 -0.000003996 0.000014492 9 7 -0.000001168 0.000001384 0.000004650 10 6 -0.000004619 0.000013374 -0.000019919 11 6 0.000006624 -0.000006034 -0.000009624 12 6 -0.000006663 -0.000007771 0.000004631 13 6 0.000012097 -0.000005899 0.000042898 14 6 -0.000002601 0.000017847 0.000008554 15 6 0.000002083 0.000006931 -0.000037106 16 6 0.000017569 0.000012599 -0.000036083 17 6 -0.000006105 0.000000139 -0.000008346 18 6 0.000022912 0.000009481 0.000005767 19 6 -0.000014989 -0.000001795 -0.000015030 20 6 0.000019424 0.000006952 -0.000003765 21 6 -0.000001456 0.000011215 0.000011075 22 6 -0.000010879 -0.000008013 -0.000013117 23 6 -0.000019389 -0.000009642 0.000020111 24 6 -0.000008405 -0.000001565 -0.000011885 25 6 0.000011863 -0.000008129 -0.000023441 26 6 -0.000006990 -0.000002308 -0.000005202 27 6 -0.000002368 -0.000008032 0.000030079 28 6 0.000007886 0.000005963 -0.000020373 29 6 0.000004043 0.000004456 -0.000004759 30 6 -0.000005987 -0.000004207 0.000019062 31 6 0.000009121 0.000005805 -0.000013632 32 1 -0.000009728 -0.000007840 0.000000291 33 1 0.000001291 -0.000001502 -0.000001286 34 1 0.000001260 -0.000003088 0.000003813 35 1 -0.000000277 0.000000914 -0.000001724 36 1 -0.000002172 -0.000002054 -0.000005336 37 1 0.000005021 -0.000001804 -0.000005344 38 1 0.000006088 -0.000011666 -0.000000624 39 1 -0.000003259 0.000004100 -0.000001406 40 1 0.000002719 0.000000015 -0.000001833 41 1 0.000000224 0.000003470 0.000003309 42 1 0.000001755 -0.000011540 0.000003280 43 1 -0.000002014 -0.000002202 -0.000002470 44 1 -0.000003138 0.000004200 0.000007947 45 1 -0.000005471 -0.000001963 -0.000000757 46 1 -0.000004007 0.000001924 -0.000003895 47 1 -0.000000716 -0.000000154 -0.000005005 48 1 0.000003676 0.000002859 0.000005301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042898 RMS 0.000011250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028492 RMS 0.000005749 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= -1.01D-07 DEPred=-6.93D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.41D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00008 0.00061 0.00346 0.00391 0.00534 Eigenvalues --- 0.00827 0.01005 0.01324 0.01460 0.01518 Eigenvalues --- 0.01756 0.01798 0.01977 0.02016 0.02065 Eigenvalues --- 0.02075 0.02135 0.02143 0.02165 0.02180 Eigenvalues --- 0.02182 0.02192 0.02212 0.02216 0.02224 Eigenvalues --- 0.02239 0.02249 0.02270 0.02277 0.02287 Eigenvalues --- 0.02402 0.02500 0.02525 0.02967 0.03871 Eigenvalues --- 0.04743 0.04935 0.04960 0.05515 0.05631 Eigenvalues --- 0.05699 0.05818 0.05965 0.06177 0.06715 Eigenvalues --- 0.06960 0.08126 0.09284 0.09483 0.12747 Eigenvalues --- 0.14988 0.15680 0.15937 0.15998 0.16001 Eigenvalues --- 0.16001 0.16002 0.16008 0.16017 0.16065 Eigenvalues --- 0.16104 0.16240 0.16426 0.16803 0.17264 Eigenvalues --- 0.17782 0.19306 0.20630 0.22020 0.22307 Eigenvalues --- 0.22802 0.23107 0.23539 0.24047 0.24057 Eigenvalues --- 0.24473 0.24780 0.24972 0.25006 0.25035 Eigenvalues --- 0.25127 0.25427 0.25926 0.26127 0.26736 Eigenvalues --- 0.27892 0.28488 0.28827 0.29631 0.31097 Eigenvalues --- 0.32210 0.33601 0.34162 0.34459 0.34488 Eigenvalues --- 0.34518 0.34746 0.34847 0.35203 0.35318 Eigenvalues --- 0.35406 0.35414 0.35492 0.35502 0.35571 Eigenvalues --- 0.35621 0.35682 0.35893 0.36094 0.36454 Eigenvalues --- 0.37482 0.41660 0.41953 0.42636 0.42895 Eigenvalues --- 0.43134 0.44389 0.45355 0.45808 0.46659 Eigenvalues --- 0.47000 0.47336 0.47645 0.47815 0.48023 Eigenvalues --- 0.48786 0.48890 0.49355 0.52619 0.53448 Eigenvalues --- 0.53787 0.56977 0.57297 0.60413 0.63497 Eigenvalues --- 0.65104 0.76285 1.29473 Eigenvalue 1 is 8.18D-05 Eigenvector: D92 D91 D90 D89 D63 1 -0.47485 -0.46725 -0.43475 -0.42716 -0.13654 D64 D65 D66 D67 D68 1 -0.13492 -0.13257 -0.13095 -0.12955 -0.12793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-8.95775270D-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: 2.82032 -0.63355 0.23910 -1.42587 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00844319 RMS(Int)= 0.00003165 Iteration 2 RMS(Cart)= 0.00005247 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 3.30122 0.00002 0.00011 -0.00002 0.00009 3.30131 R2 3.23248 -0.00001 -0.00010 0.00004 -0.00006 3.23241 R3 2.55176 0.00001 -0.00001 0.00002 0.00002 2.55178 R4 2.53088 -0.00001 -0.00005 -0.00001 -0.00006 2.53083 R5 2.65402 -0.00002 -0.00003 -0.00002 -0.00005 2.65397 R6 1.84547 -0.00001 -0.00003 0.00001 -0.00003 1.84545 R7 2.55032 -0.00001 -0.00004 0.00000 -0.00003 2.55029 R8 2.73656 -0.00000 -0.00004 0.00000 -0.00004 2.73652 R9 2.53380 0.00000 0.00003 0.00000 0.00003 2.53383 R10 2.45365 -0.00001 0.00006 -0.00005 0.00001 2.45366 R11 2.60119 0.00001 0.00010 -0.00004 0.00007 2.60125 R12 2.49969 -0.00001 -0.00001 0.00000 -0.00000 2.49969 R13 2.50120 0.00000 0.00003 -0.00004 -0.00000 2.50120 R14 2.55594 0.00001 0.00007 -0.00003 0.00004 2.55598 R15 2.19711 -0.00000 0.00004 -0.00002 0.00002 2.19713 R16 2.94777 0.00000 0.00010 -0.00002 0.00007 2.94785 R17 2.92116 -0.00001 0.00005 -0.00003 0.00002 2.92119 R18 2.89783 -0.00003 -0.00002 -0.00003 -0.00005 2.89779 R19 2.89054 -0.00001 -0.00003 -0.00001 -0.00004 2.89050 R20 2.84345 -0.00000 0.00001 -0.00001 0.00000 2.84345 R21 2.06798 0.00001 -0.00004 0.00003 -0.00001 2.06798 R22 2.06559 0.00000 -0.00001 0.00001 -0.00000 2.06558 R23 2.05970 0.00000 -0.00004 0.00002 -0.00002 2.05967 R24 2.63658 -0.00003 -0.00001 -0.00002 -0.00003 2.63655 R25 2.63851 0.00001 0.00007 -0.00003 0.00004 2.63854 R26 2.06170 -0.00000 0.00002 -0.00001 0.00001 2.06171 R27 2.06546 0.00000 -0.00003 0.00001 -0.00001 2.06545 R28 2.06551 0.00000 -0.00001 0.00001 -0.00000 2.06550 R29 2.61650 0.00001 -0.00003 0.00001 -0.00002 2.61648 R30 2.62897 -0.00001 -0.00002 0.00000 -0.00002 2.62895 R31 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59452 -0.00001 -0.00003 0.00002 -0.00000 2.59452 R33 2.77726 -0.00001 0.00001 0.00003 0.00003 2.77729 R34 2.62020 -0.00001 0.00004 -0.00002 0.00002 2.62022 R35 2.04741 -0.00000 0.00001 -0.00001 0.00000 2.04741 R36 2.61848 0.00001 0.00003 -0.00001 0.00002 2.61850 R37 2.04870 -0.00000 0.00001 -0.00001 0.00001 2.04870 R38 2.04318 0.00000 -0.00002 0.00001 -0.00001 2.04317 R39 2.04209 -0.00000 -0.00001 -0.00002 -0.00003 2.04207 R40 2.65112 -0.00001 0.00004 0.00001 0.00004 2.65117 R41 2.65012 -0.00002 0.00004 -0.00004 0.00001 2.65013 R42 2.04367 0.00000 -0.00000 -0.00000 -0.00000 2.04367 R43 2.61609 0.00001 0.00003 -0.00002 0.00001 2.61610 R44 2.05016 0.00000 -0.00003 0.00001 -0.00002 2.05013 R45 2.61782 0.00001 -0.00002 0.00002 -0.00001 2.61782 R46 2.04862 0.00000 -0.00005 0.00002 -0.00003 2.04859 R47 2.65018 -0.00002 0.00002 -0.00002 -0.00000 2.65018 R48 2.04980 -0.00000 -0.00002 0.00000 -0.00001 2.04979 R49 2.64788 -0.00000 0.00003 -0.00003 0.00000 2.64788 R50 2.05007 -0.00001 -0.00002 0.00000 -0.00001 2.05006 R51 2.69911 0.00001 -0.00007 0.00004 -0.00003 2.69908 A1 1.56377 -0.00000 -0.00001 -0.00001 -0.00002 1.56374 A2 1.86921 0.00001 -0.00007 0.00003 -0.00003 1.86918 A3 2.09770 0.00000 0.00013 -0.00003 0.00010 2.09780 A4 1.91096 0.00000 0.00002 -0.00001 0.00001 1.91097 A5 2.27381 -0.00000 -0.00016 0.00005 -0.00011 2.27370 A6 1.95563 0.00000 -0.00007 0.00006 -0.00001 1.95562 A7 1.79348 0.00001 -0.00002 0.00001 -0.00001 1.79347 A8 1.79145 0.00000 -0.00006 0.00002 -0.00004 1.79141 A9 1.87370 0.00001 -0.00000 -0.00001 -0.00001 1.87369 A10 1.90490 -0.00001 -0.00005 -0.00001 -0.00006 1.90485 A11 1.93165 -0.00000 0.00006 0.00001 0.00007 1.93172 A12 1.91955 0.00000 -0.00012 0.00008 -0.00004 1.91951 A13 1.90866 -0.00001 0.00002 -0.00005 -0.00003 1.90863 A14 1.92474 0.00001 0.00008 -0.00002 0.00006 1.92480 A15 1.94173 0.00000 0.00017 -0.00009 0.00008 1.94181 A16 1.96975 -0.00000 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1.02322 D60 -3.11673 -0.00000 0.00013 -0.00008 0.00005 -3.11668 D61 1.06394 -0.00000 0.00006 -0.00005 0.00002 1.06396 D62 -1.02479 -0.00000 0.00013 -0.00009 0.00003 -1.02476 D63 1.92231 -0.00001 -0.00179 -0.00013 -0.00191 1.92040 D64 -1.24695 -0.00001 -0.00176 0.00008 -0.00168 -1.24863 D65 -2.18068 -0.00000 -0.00162 -0.00023 -0.00185 -2.18253 D66 0.93325 -0.00000 -0.00160 -0.00002 -0.00162 0.93163 D67 -0.11559 -0.00000 -0.00157 -0.00021 -0.00178 -0.11738 D68 2.99834 -0.00000 -0.00155 -0.00000 -0.00155 2.99679 D69 -0.00178 0.00000 0.00009 -0.00004 0.00005 -0.00173 D70 3.14068 0.00000 0.00008 0.00000 0.00008 3.14076 D71 3.13602 -0.00000 0.00005 -0.00009 -0.00003 3.13598 D72 -0.00470 -0.00000 0.00004 -0.00004 -0.00000 -0.00471 D73 -3.14145 -0.00000 -0.00004 -0.00001 -0.00006 -3.14151 D74 0.00846 -0.00000 -0.00004 -0.00003 -0.00007 0.00839 D75 0.00384 0.00000 -0.00000 0.00003 0.00002 0.00387 D76 -3.12943 -0.00000 -0.00000 0.00002 0.00001 -3.12942 D77 -3.13862 0.00000 -0.00004 0.00006 0.00002 -3.13860 D78 0.00298 0.00000 -0.00001 0.00004 0.00003 0.00301 D79 0.00212 -0.00000 -0.00003 0.00002 -0.00001 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 0.00000 -3.13946 D81 -0.00052 -0.00000 -0.00004 0.00000 -0.00003 -0.00055 D82 -3.14083 -0.00000 0.00003 -0.00003 -0.00000 -3.14084 D83 3.13258 0.00000 -0.00004 0.00002 -0.00002 3.13256 D84 -0.00773 0.00000 0.00003 -0.00002 0.00001 -0.00772 D85 0.00041 0.00000 -0.00006 -0.00019 -0.00024 0.00016 D86 3.14004 0.00000 -0.00163 -0.00003 -0.00166 3.13838 D87 -3.14118 0.00000 0.00088 -0.00014 0.00074 -3.14044 D88 -0.00154 0.00000 -0.00070 0.00002 -0.00067 -0.00222 D89 -3.10719 -0.00000 -0.01252 -0.00002 -0.01254 -3.11974 D90 0.03480 -0.00000 -0.01269 0.00004 -0.01265 0.02215 D91 0.03439 -0.00000 -0.01349 -0.00008 -0.01357 0.02082 D92 -3.10680 -0.00000 -0.01367 -0.00001 -0.01368 -3.12048 D93 -3.14149 0.00000 -0.00001 0.00001 -0.00000 -3.14149 D94 0.00155 0.00000 -0.00001 0.00002 0.00000 0.00155 D95 0.00010 0.00000 -0.00005 0.00003 -0.00002 0.00008 D96 -3.14005 0.00000 -0.00005 0.00004 -0.00001 -3.14006 D97 3.14074 0.00000 0.00004 -0.00002 0.00002 3.14076 D98 -0.00231 0.00000 0.00005 -0.00003 0.00002 -0.00229 D99 -0.00212 0.00000 -0.00002 0.00001 -0.00001 -0.00212 D100 3.13802 0.00000 -0.00002 0.00001 -0.00001 3.13801 D101 -3.14027 -0.00000 -0.00090 0.00005 -0.00085 -3.14112 D102 0.00377 -0.00000 -0.00196 0.00010 -0.00186 0.00190 D103 0.00093 -0.00000 -0.00073 -0.00001 -0.00074 0.00019 D104 -3.13822 -0.00000 -0.00179 0.00004 -0.00175 -3.13998 D105 3.14062 0.00000 0.00081 -0.00006 0.00075 3.14137 D106 0.00023 0.00000 0.00061 -0.00006 0.00055 0.00078 D107 -0.00058 0.00000 0.00064 -0.00000 0.00064 0.00006 D108 -3.14097 -0.00000 0.00044 0.00000 0.00044 -3.14053 D109 -0.00064 -0.00000 0.00030 0.00003 0.00032 -0.00032 D110 -3.14104 0.00000 -0.00014 0.00002 -0.00012 -3.14117 D111 3.13855 0.00000 0.00134 -0.00002 0.00132 3.13987 D112 -0.00185 0.00000 0.00091 -0.00003 0.00087 -0.00098 D113 -0.00004 -0.00000 -0.00013 0.00000 -0.00012 -0.00017 D114 -3.14111 -0.00000 -0.00033 0.00002 -0.00031 -3.14142 D115 3.14033 0.00000 0.00008 0.00000 0.00008 3.14041 D116 -0.00073 0.00000 -0.00012 0.00001 -0.00011 -0.00084 D117 0.00000 0.00000 0.00023 -0.00002 0.00020 0.00021 D118 -3.14132 0.00000 0.00004 -0.00003 0.00001 -3.14131 D119 3.14040 0.00000 0.00066 -0.00001 0.00065 3.14105 D120 -0.00092 0.00000 0.00048 -0.00002 0.00046 -0.00047 D121 0.00034 -0.00000 -0.00031 0.00001 -0.00030 0.00003 D122 -3.14152 -0.00000 -0.00013 0.00002 -0.00011 3.14155 D123 3.14140 -0.00000 -0.00011 -0.00000 -0.00012 3.14129 D124 -0.00045 -0.00000 0.00007 0.00000 0.00008 -0.00038 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.056881 0.000006 NO RMS Displacement 0.008446 0.000004 NO Predicted change in Energy=-1.313531D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750770 -1.706320 2.560299 2 9 0 -3.564137 -1.133103 1.729188 3 9 0 -6.999492 -1.090686 -1.441878 4 8 0 -0.864505 0.294769 -1.251083 5 7 0 -2.133674 2.031784 0.741309 6 7 0 1.550443 -1.020267 0.227158 7 7 0 -1.832516 2.739165 -0.367840 8 7 0 -3.513077 3.730008 0.758568 9 7 0 8.657619 0.916789 -1.676479 10 6 0 -1.554532 -0.207710 -0.135839 11 6 0 -0.884516 -1.561160 0.254856 12 6 0 -1.432379 0.798462 1.031326 13 6 0 -3.029889 -0.450519 -0.476146 14 6 0 -0.802495 -2.506122 -0.945126 15 6 0 0.479399 -1.383498 0.864989 16 6 0 -3.962377 -0.897090 0.460676 17 6 0 -3.507980 -0.233194 -1.769874 18 6 0 2.650602 -0.967301 1.052786 19 6 0 -5.297277 -1.119693 0.168167 20 6 0 -4.839360 -0.442778 -2.114662 21 6 0 -3.137251 2.632923 1.396546 22 6 0 2.402233 -1.308680 2.359230 23 6 0 -5.712927 -0.883016 -1.133284 24 6 0 3.947184 -0.566858 0.488444 25 6 0 -2.689529 3.745348 -0.314262 26 6 0 5.110192 -0.518418 1.271579 27 6 0 4.032718 -0.222070 -0.868205 28 6 0 6.321985 -0.137952 0.720845 29 6 0 5.239631 0.159943 -1.430746 30 6 0 6.393681 0.204206 -0.637298 31 6 0 7.641726 0.597036 -1.210084 32 1 0 -1.526139 -2.012359 1.017936 33 1 0 -0.374958 1.028989 1.184606 34 1 0 -1.848018 0.392594 1.953534 35 1 0 -0.146775 -2.089480 -1.711118 36 1 0 -1.793467 -2.665782 -1.377682 37 1 0 -0.403476 -3.474355 -0.632088 38 1 0 -1.066188 1.248609 -1.307633 39 1 0 -2.801776 0.103066 -2.520620 40 1 0 -5.984455 -1.465231 0.931216 41 1 0 -5.198057 -0.270984 -3.123203 42 1 0 -3.549143 2.247523 2.318935 43 1 0 3.085084 -1.350122 3.195726 44 1 0 -2.711388 4.512935 -1.075773 45 1 0 5.075726 -0.780884 2.323669 46 1 0 3.134458 -0.258195 -1.474035 47 1 0 7.215135 -0.104353 1.335444 48 1 0 5.294765 0.424846 -2.481304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431450 0.000000 3 F 8.744312 4.675374 0.000000 4 O 4.597837 4.267183 6.292373 0.000000 5 N 5.059859 3.610905 6.179992 2.932173 0.000000 6 N 2.560018 5.331768 8.711603 3.121937 4.811661 7 N 5.916900 4.731860 6.520656 2.773488 1.349554 8 N 7.140049 4.959290 6.343196 4.780638 2.187925 9 N 9.346082 12.851924 15.787024 9.551895 11.114897 10 C 3.850897 2.893647 5.668596 1.404419 2.473889 11 C 2.830248 3.088245 6.363426 2.390131 3.834876 12 C 3.657573 2.960126 6.377959 2.405323 1.448104 13 C 5.009034 2.369566 4.135239 2.417617 2.906411 14 C 3.916672 4.082132 6.375970 2.818234 5.020825 15 C 1.746978 4.142430 7.832061 3.016690 4.302046 16 C 5.222742 1.350341 3.589047 3.734630 3.464277 17 C 6.249596 3.613368 3.610199 2.745150 3.650326 18 C 2.535371 6.253638 9.968094 4.388236 5.655160 19 C 6.530337 2.332539 2.343208 4.864611 4.502074 20 C 7.396037 4.108276 2.353422 4.133911 4.647662 21 C 5.941386 3.804712 6.069499 4.200271 1.340847 22 C 1.710519 6.002112 10.143391 5.126108 5.860957 23 C 7.489978 3.587978 1.339256 4.990817 4.982088 24 C 3.975930 7.634135 11.127905 5.188517 6.617682 25 C 7.058289 5.360962 6.575296 4.014329 2.087943 26 C 4.698560 8.708113 12.423155 6.536214 7.697942 27 C 4.972809 8.080139 11.081212 4.939283 6.759793 28 C 6.073039 9.987116 13.529480 7.464675 8.729624 29 C 6.289774 9.442642 12.302859 6.108267 7.911210 30 C 6.761448 10.322150 13.479658 7.284654 8.829291 31 C 8.185751 11.713414 14.739994 8.511698 10.070993 32 H 2.767103 2.330752 6.071059 3.302885 4.098867 33 H 3.262164 3.891282 7.434776 2.590621 2.072484 34 H 3.395189 2.307195 6.345599 3.353571 2.058648 35 H 4.381484 4.942543 6.930355 2.532077 5.191049 36 H 4.785541 3.890633 5.439462 3.105457 5.164590 37 H 3.827476 4.587686 7.060104 3.847337 5.932738 38 H 5.195560 4.597237 6.379218 0.976567 2.439478 39 H 6.458344 4.491122 4.495503 2.324112 3.847920 40 H 6.933635 2.570021 2.608095 5.837287 5.205159 41 H 8.351702 5.192172 2.596909 4.754428 5.443128 42 H 5.846399 3.431714 6.098547 4.874994 2.130493 43 H 2.445336 6.812487 11.102854 6.170821 6.685573 44 H 7.992915 6.361818 7.065581 4.608105 3.129161 45 H 4.429184 8.667451 12.652519 7.015856 7.898761 46 H 4.904578 7.476448 10.168137 4.043164 6.156701 47 H 6.771601 10.835408 14.516956 8.492938 9.608138 48 H 7.113896 9.931546 12.430849 6.282274 8.255253 6 7 8 9 10 6 N 0.000000 7 N 5.092324 0.000000 8 N 6.963242 2.252742 0.000000 9 N 7.608414 10.727373 12.726724 0.000000 10 C 3.229997 2.969035 4.487926 10.388748 0.000000 11 C 2.494465 4.447387 5.929546 10.046025 1.559933 12 C 3.584925 2.425717 3.605227 10.447692 1.545825 13 C 4.668907 3.408741 4.385748 11.828278 1.533442 14 C 3.019658 5.376545 7.009931 10.086870 2.550138 15 C 1.298422 4.884790 6.488385 8.867562 2.553627 16 C 5.519139 4.294776 4.658395 12.927563 2.574645 17 C 5.495022 3.688875 4.701065 12.220187 2.546897 18 C 1.376524 5.987856 7.755142 6.861700 4.435421 19 C 6.848695 5.213698 5.201109 14.222837 3.864230 20 C 6.829876 4.713519 5.237042 13.572357 3.842017 21 C 6.057040 2.196970 1.323577 12.308841 3.594774 22 C 2.313970 6.461815 7.933561 7.769782 4.805569 23 C 7.390953 5.363178 5.449626 14.492996 4.329340 24 C 2.453206 6.713266 8.613450 5.392244 5.548657 25 C 6.401686 1.322779 1.352565 11.773451 4.116639 26 C 3.743592 7.842240 9.626685 4.830642 6.818790 27 C 2.828185 6.589405 8.672044 4.831150 5.635063 28 C 4.877481 8.715441 10.568395 3.509249 7.923275 29 C 4.213271 7.602462 9.703008 3.509393 6.926226 30 C 5.069869 8.612139 10.607713 2.590963 7.974661 31 C 6.464137 9.749839 11.752478 1.162671 9.293696 32 H 3.327902 4.958954 6.081938 10.933833 2.142139 33 H 2.970409 2.731165 4.162307 9.475539 2.159721 34 H 4.065229 3.300820 3.916465 11.127452 2.193622 35 H 2.789387 5.287905 7.162247 9.303559 2.829195 36 H 4.057705 5.498615 6.958933 11.052117 2.764306 37 H 3.252484 6.381208 7.969090 10.123060 3.498881 38 H 3.788157 1.921517 4.051394 9.736456 1.931954 39 H 5.268204 3.538777 4.941024 11.519221 2.709129 40 H 7.580790 6.050048 5.755694 15.062019 4.726963 41 H 7.571565 5.289602 5.823679 13.981544 4.712073 42 H 6.407789 3.226031 2.152628 12.912754 4.004068 43 H 3.358023 7.321479 8.676589 7.741473 5.824986 44 H 7.104727 2.102342 2.149531 11.939323 4.950381 45 H 4.108563 8.207240 9.826762 5.631450 7.094930 46 H 2.446204 5.905816 8.067217 5.650388 4.876468 47 H 5.844308 9.635703 11.407439 3.492158 8.892829 48 H 4.841908 7.785945 9.949822 3.492640 7.267338 11 12 13 14 15 11 C 0.000000 12 C 2.543792 0.000000 13 C 2.523987 2.526749 0.000000 14 C 1.529587 3.901716 3.067039 0.000000 15 C 1.504689 2.905773 3.870942 2.485971 0.000000 16 C 3.155405 3.098617 1.395205 3.814461 4.486584 17 C 3.570096 3.635815 1.396257 3.628506 4.915780 18 C 3.672386 4.448496 5.905309 4.275921 2.218696 19 C 4.435636 4.400204 2.450302 4.833701 5.824529 20 C 4.744069 4.800566 2.441102 4.682038 6.168669 21 C 4.895774 2.530853 3.609171 6.110997 5.430870 22 C 3.910864 4.572486 6.187386 4.756355 2.436318 23 C 5.069553 5.082911 2.795993 5.175154 6.525985 24 C 4.938474 5.576605 7.044396 5.326849 3.582488 25 C 5.633914 3.474934 4.212760 6.560469 6.143110 26 C 6.169081 6.678108 8.325867 6.620016 4.728416 27 C 5.218584 5.875117 7.077169 5.348093 4.120553 28 C 7.360456 7.816868 9.433346 7.690377 5.975615 29 C 6.580929 7.140394 8.346789 6.622010 5.505671 30 C 7.542188 8.024005 9.447661 7.695816 6.305267 31 C 8.916314 9.349004 10.747995 9.000259 7.715399 32 H 1.094328 2.812416 2.633038 2.149669 2.107378 33 H 2.798742 1.093059 3.463481 4.149163 2.579182 34 H 2.762426 1.089932 2.830372 4.230591 3.123509 35 H 2.165280 4.184972 3.538884 1.091010 2.743507 36 H 2.170614 4.234937 2.692378 1.092987 3.440893 37 H 2.162958 4.699208 4.008235 1.093017 2.718895 38 H 3.220120 2.409866 2.726633 3.781395 3.746613 39 H 3.761489 3.869773 2.130344 3.645157 4.943514 40 H 5.145488 5.084852 3.426334 5.608638 6.464710 41 H 5.628719 5.708253 3.426383 5.390809 7.026868 42 H 5.085934 2.870262 3.919379 6.387121 5.614929 43 H 4.944793 5.450552 7.189216 5.796228 3.496147 44 H 6.480945 4.457918 5.009677 7.275169 6.979656 45 H 6.357146 6.820552 8.581906 6.943699 4.859745 46 H 4.564968 5.315013 6.247555 4.564265 3.713041 47 H 8.300259 8.699832 10.409717 8.674785 6.872240 48 H 7.043742 7.598199 8.607368 6.937362 6.136411 16 17 18 19 20 16 C 0.000000 17 C 2.371200 0.000000 18 C 6.639806 6.814283 0.000000 19 C 1.384583 2.782709 7.998409 0.000000 20 C 2.758235 1.391178 8.149073 2.424708 0.000000 21 C 3.744019 4.286990 6.824883 4.500750 4.968469 22 C 6.654486 7.289499 1.372962 8.007429 8.556060 23 C 2.367558 2.385227 8.644919 1.386563 1.385652 24 C 7.916501 7.796846 1.469681 9.266513 9.164874 25 C 4.875746 4.314796 7.252233 5.540912 5.040199 26 C 9.116604 9.143559 2.509770 10.483055 10.510277 27 C 8.132843 7.594423 2.481093 9.430196 8.961928 28 C 10.315623 10.141053 3.778499 11.673753 11.519923 29 C 9.453664 8.763005 3.760543 10.734077 10.120132 30 C 10.472170 9.975817 4.270767 11.793217 11.348234 31 C 11.818590 11.194579 5.699040 13.124958 12.556950 32 H 2.736717 3.855517 4.305639 3.967422 4.822260 33 H 4.135630 4.487526 3.627198 5.466187 5.743009 34 H 2.891787 4.124422 4.785211 4.167965 5.118222 35 H 4.549429 3.840176 4.089471 5.567753 4.989472 36 H 3.348433 3.001809 5.342449 4.129979 3.842181 37 H 4.527936 4.630079 4.295523 5.489456 5.573648 38 H 4.014829 2.893399 4.929134 5.068427 4.212946 39 H 3.351930 1.084165 6.606311 3.866813 2.148138 40 H 2.152438 3.866100 8.650256 1.083445 3.410868 41 H 3.842278 2.165476 8.917690 3.400481 1.084127 42 H 3.675934 4.782679 7.097539 4.361183 5.344078 43 H 7.573140 8.329058 2.219801 8.915334 9.582292 44 H 5.761425 4.862311 7.957052 6.321447 5.492417 45 H 9.228845 9.525601 2.744289 10.600008 10.868397 46 H 7.383520 6.649069 2.668665 8.633259 8.001640 47 H 11.239682 11.164444 4.653981 12.607692 12.543071 48 H 9.802931 8.855929 4.628117 11.027087 10.177804 21 22 23 24 25 21 C 0.000000 22 C 6.866504 0.000000 23 C 5.039441 8.845036 0.000000 24 C 7.826396 2.537127 9.800393 0.000000 25 C 2.089212 7.656161 5.588692 7.955213 0.000000 26 C 8.829886 3.023333 11.093069 1.402937 9.029409 27 C 8.042919 3.775652 9.771628 1.402388 7.825335 28 C 9.879851 4.406741 12.199672 2.424386 9.867058 29 C 9.180488 4.956975 11.006124 2.425273 8.773440 30 C 10.043598 5.215330 12.165443 2.801282 9.754422 31 C 11.275004 6.619974 13.436637 4.229573 10.837398 32 H 4.931295 4.210266 4.840698 5.685693 6.023240 33 H 3.201216 3.815394 6.125544 4.659644 3.870717 34 H 2.644131 4.596037 5.108145 6.054040 4.134247 35 H 6.395437 4.865678 5.724639 4.890496 6.516289 36 H 6.130120 5.780150 4.312790 6.390851 6.560212 37 H 6.991976 4.637902 5.929292 5.351390 7.579655 38 H 3.676712 5.658229 5.115311 5.626340 3.139383 39 H 4.675137 7.272391 3.372218 7.419685 4.259909 40 H 5.011782 8.508834 2.162143 9.982012 6.289506 41 H 5.753931 9.428589 2.144633 9.837020 5.505796 42 H 1.081199 6.933042 5.138098 8.213790 3.148991 43 H 7.603891 1.080615 9.816492 2.947218 8.463450 44 H 3.134990 8.475822 6.174854 8.519838 1.081464 45 H 8.942407 2.725326 11.329431 2.165056 9.367212 46 H 7.478845 4.041484 8.875963 2.146421 7.161861 47 H 10.708329 5.065824 13.184678 3.407466 10.753795 48 H 9.540033 5.899375 11.166779 3.408644 8.914637 26 27 28 29 30 26 C 0.000000 27 C 2.414010 0.000000 28 C 1.384379 2.787991 0.000000 29 C 2.789173 1.385289 2.426845 0.000000 30 C 2.411087 2.410223 1.402413 1.401196 0.000000 31 C 3.716390 3.716551 2.451614 2.451490 1.428292 32 H 6.807135 6.137065 8.074324 7.516022 8.389071 33 H 5.699904 5.020637 6.813653 6.254512 7.057909 34 H 7.050652 6.551571 8.279489 7.857624 8.641383 35 H 6.245031 4.654663 7.181069 5.843961 7.013676 36 H 7.700017 6.338433 8.755244 7.579710 8.707146 37 H 6.539270 5.505718 7.628489 6.759485 7.728724 38 H 6.922599 5.324926 7.786036 6.400289 7.562391 39 H 8.795809 7.038928 9.685463 8.115127 9.386882 40 H 11.140174 10.253152 12.379595 11.584479 12.588308 41 H 11.208716 9.502348 12.145195 10.582790 11.864819 42 H 9.150489 8.587280 10.280250 9.780626 10.572332 43 H 2.914641 4.322736 4.251108 5.322275 5.296680 44 H 9.591750 8.242956 10.317965 9.071562 10.082642 45 H 1.084883 3.404145 2.129687 3.873972 3.387437 46 H 3.392585 1.084070 3.871987 2.146734 3.396539 47 H 2.146233 3.872687 1.084702 3.409440 2.159099 48 H 3.874008 2.147871 3.409645 1.084843 2.157929 31 32 33 34 35 31 C 0.000000 32 H 9.788911 0.000000 33 H 8.377849 3.256194 0.000000 34 H 10.005275 2.600529 1.779369 0.000000 35 H 8.254039 3.058812 4.261706 4.741793 0.000000 36 H 9.984836 2.497482 4.714746 4.522571 1.776203 37 H 9.035242 2.473942 4.856059 4.870877 1.774283 38 H 8.732802 4.031593 2.595628 3.461102 3.485823 39 H 10.536994 4.315513 4.524984 4.583834 3.537172 40 H 13.946717 4.492599 6.144249 4.648307 6.438177 41 H 13.010516 5.802103 6.596168 6.118526 5.551249 42 H 11.849626 4.892008 3.584268 2.543247 6.828399 43 H 6.630654 5.142442 4.655821 5.377322 5.921882 44 H 11.069745 6.954702 4.765091 5.186454 7.111454 45 H 4.579349 6.841498 5.855175 7.032232 6.728035 46 H 4.595276 5.568499 4.587071 6.082501 3.765143 47 H 2.674629 8.952719 7.675724 9.097787 8.210968 48 H 2.674673 8.044214 6.778617 8.407626 6.043623 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.981997 4.816839 0.000000 39 H 3.160620 4.702802 2.407462 0.000000 40 H 4.933226 6.134152 6.047042 4.950169 0.000000 41 H 4.513661 6.281341 4.762122 2.499036 4.299181 42 H 6.394369 7.165449 4.507204 5.345891 4.651995 43 H 6.815225 5.597730 6.653322 8.333276 9.348679 44 H 7.243459 8.325870 3.662822 4.641410 7.104888 45 H 8.027369 6.783285 7.418107 9.289971 11.168476 46 H 5.485454 4.854847 4.465822 6.038603 9.507720 47 H 9.750738 8.559868 8.797538 10.735491 13.275713 48 H 7.811082 7.147959 6.520568 8.103028 11.934760 41 42 43 44 45 41 H 0.000000 42 H 6.219218 0.000000 43 H 10.473960 7.597682 0.000000 44 H 5.767268 4.166289 9.285484 0.000000 45 H 11.639547 9.141096 2.246591 10.010987 0.000000 46 H 8.494158 8.083054 4.795978 7.556203 4.297009 47 H 13.190703 11.062019 4.697862 11.210226 2.451806 48 H 10.535442 10.226395 6.345224 9.098707 4.958783 46 47 48 46 H 0.000000 47 H 4.956689 0.000000 48 H 2.479529 4.305280 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759938 0.0623517 0.0596418 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4694586466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= 0.000001 -0.000358 0.000047 Rot= 1.000000 -0.000176 -0.000024 0.000054 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2323 1681. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3083 1655. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085490 A.U. after 8 cycles NFock= 8 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 0.000004236 -0.000007232 0.000002385 2 9 0.000007213 -0.000006548 0.000007997 3 9 -0.000010390 0.000000816 -0.000005139 4 8 -0.000023521 0.000009921 0.000004865 5 7 -0.000022958 0.000000728 0.000002220 6 7 -0.000016441 -0.000019446 0.000015586 7 7 -0.000007594 0.000008874 0.000022723 8 7 0.000008940 -0.000016164 -0.000002044 9 7 -0.000019093 -0.000004229 0.000017318 10 6 0.000006225 -0.000006071 0.000003499 11 6 0.000007053 0.000012794 -0.000011743 12 6 -0.000002684 -0.000009412 -0.000019767 13 6 0.000002055 -0.000002499 0.000015080 14 6 -0.000005167 0.000016303 0.000005954 15 6 0.000008306 0.000011596 -0.000024144 16 6 0.000028700 0.000009867 -0.000016532 17 6 0.000002405 0.000002563 0.000000694 18 6 0.000017834 0.000008512 0.000000807 19 6 -0.000035297 -0.000000307 -0.000031186 20 6 0.000003705 0.000001007 -0.000002232 21 6 0.000019716 0.000005184 0.000006694 22 6 -0.000007022 -0.000000637 -0.000005678 23 6 0.000014918 -0.000004214 0.000028927 24 6 -0.000004741 -0.000004424 -0.000010583 25 6 0.000009017 0.000003551 -0.000016358 26 6 -0.000007371 0.000003107 -0.000018757 27 6 -0.000006236 -0.000008947 0.000034124 28 6 -0.000013876 0.000003030 -0.000024539 29 6 0.000012580 0.000002854 0.000008537 30 6 -0.000003995 -0.000003996 0.000021939 31 6 0.000033601 0.000014150 -0.000035692 32 1 -0.000004919 -0.000016222 0.000004097 33 1 0.000001041 0.000002929 0.000002774 34 1 -0.000001738 -0.000007375 0.000007275 35 1 -0.000002080 0.000001663 0.000001286 36 1 -0.000005588 -0.000001880 -0.000005814 37 1 0.000005788 -0.000003807 -0.000007390 38 1 0.000008967 -0.000002335 0.000001501 39 1 0.000000390 0.000003778 0.000001049 40 1 0.000007804 -0.000000396 0.000001450 41 1 0.000001635 0.000003705 0.000004689 42 1 -0.000004940 -0.000005968 0.000005856 43 1 0.000005171 0.000002311 -0.000002183 44 1 -0.000005279 0.000005713 0.000007708 45 1 -0.000007500 -0.000008917 0.000007808 46 1 -0.000003832 0.000002646 -0.000004451 47 1 0.000001879 0.000000068 -0.000003325 48 1 0.000003084 0.000003359 0.000002719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035692 RMS 0.000011669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027162 RMS 0.000006751 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= -6.99D-08 DEPred=-1.31D-07 R= 5.32D-01 Trust test= 5.32D-01 RLast= 2.70D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00034 0.00182 0.00273 0.00379 0.00533 Eigenvalues --- 0.00666 0.00992 0.01177 0.01375 0.01513 Eigenvalues --- 0.01756 0.01818 0.01943 0.02014 0.02064 Eigenvalues --- 0.02074 0.02135 0.02143 0.02170 0.02181 Eigenvalues --- 0.02182 0.02189 0.02212 0.02216 0.02220 Eigenvalues --- 0.02238 0.02248 0.02270 0.02278 0.02287 Eigenvalues --- 0.02423 0.02491 0.02521 0.02906 0.03886 Eigenvalues --- 0.04738 0.04912 0.04967 0.05504 0.05615 Eigenvalues --- 0.05692 0.05864 0.06012 0.06132 0.06671 Eigenvalues --- 0.06963 0.08119 0.09253 0.09446 0.12600 Eigenvalues --- 0.14807 0.15243 0.15963 0.15997 0.16001 Eigenvalues --- 0.16001 0.16003 0.16008 0.16013 0.16050 Eigenvalues --- 0.16161 0.16228 0.16459 0.16575 0.17055 Eigenvalues --- 0.17897 0.18672 0.20242 0.22000 0.22201 Eigenvalues --- 0.22607 0.22737 0.23482 0.23980 0.24128 Eigenvalues --- 0.24346 0.24872 0.24950 0.24980 0.25035 Eigenvalues --- 0.25131 0.25578 0.26093 0.26254 0.27003 Eigenvalues --- 0.27812 0.28482 0.29277 0.29760 0.31037 Eigenvalues --- 0.32099 0.33208 0.33976 0.34436 0.34481 Eigenvalues --- 0.34516 0.34689 0.34798 0.35164 0.35299 Eigenvalues --- 0.35406 0.35416 0.35483 0.35493 0.35551 Eigenvalues --- 0.35607 0.35680 0.35890 0.36134 0.36377 Eigenvalues --- 0.37363 0.41447 0.41909 0.42610 0.42798 Eigenvalues --- 0.43096 0.43811 0.44959 0.45727 0.46421 Eigenvalues --- 0.46950 0.47051 0.47573 0.47656 0.47774 Eigenvalues --- 0.48703 0.48900 0.49310 0.52413 0.53094 Eigenvalues --- 0.53609 0.56231 0.56821 0.58611 0.62244 Eigenvalues --- 0.64113 0.69158 1.27850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.02024163D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.05715 0.65976 -0.15131 -0.39418 -0.17142 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00154067 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000157 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 3.30131 0.00001 0.00007 0.00002 0.00008 3.30139 R2 3.23241 -0.00000 -0.00002 0.00002 0.00000 3.23242 R3 2.55178 0.00001 0.00001 0.00003 0.00004 2.55181 R4 2.53083 0.00001 -0.00001 -0.00001 -0.00002 2.53081 R5 2.65397 -0.00001 -0.00002 -0.00003 -0.00004 2.65392 R6 1.84545 -0.00001 -0.00001 -0.00000 -0.00001 1.84543 R7 2.55029 0.00000 -0.00002 0.00000 -0.00002 2.55027 R8 2.73652 0.00001 0.00000 0.00000 0.00001 2.73653 R9 2.53383 -0.00001 0.00001 0.00000 0.00001 2.53384 R10 2.45366 -0.00002 0.00001 -0.00005 -0.00004 2.45362 R11 2.60125 0.00000 0.00002 -0.00001 0.00000 2.60125 R12 2.49969 -0.00001 -0.00001 0.00000 -0.00001 2.49968 R13 2.50120 -0.00000 0.00001 -0.00003 -0.00002 2.50118 R14 2.55598 -0.00000 0.00003 -0.00002 0.00001 2.55598 R15 2.19713 -0.00003 0.00001 -0.00002 -0.00001 2.19712 R16 2.94785 -0.00001 0.00004 0.00000 0.00004 2.94788 R17 2.92119 -0.00001 0.00001 -0.00002 -0.00002 2.92117 R18 2.89779 -0.00002 -0.00003 -0.00002 -0.00006 2.89773 R19 2.89050 -0.00001 -0.00002 -0.00001 -0.00003 2.89047 R20 2.84345 -0.00000 -0.00000 -0.00001 -0.00002 2.84343 R21 2.06798 0.00001 -0.00000 0.00003 0.00002 2.06800 R22 2.06558 0.00000 -0.00000 0.00001 0.00001 2.06559 R23 2.05967 0.00001 -0.00001 0.00002 0.00001 2.05968 R24 2.63655 -0.00002 -0.00002 -0.00002 -0.00005 2.63651 R25 2.63854 -0.00001 0.00003 -0.00002 0.00001 2.63855 R26 2.06171 -0.00000 0.00000 -0.00001 -0.00001 2.06170 R27 2.06545 0.00001 -0.00001 0.00001 0.00001 2.06545 R28 2.06550 0.00001 0.00000 0.00001 0.00001 2.06551 R29 2.61648 0.00002 0.00000 0.00002 0.00002 2.61651 R30 2.62895 -0.00000 -0.00002 -0.00000 -0.00002 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04878 R32 2.59452 -0.00001 -0.00001 -0.00001 -0.00002 2.59451 R33 2.77729 -0.00002 -0.00002 -0.00001 -0.00003 2.77726 R34 2.62022 -0.00002 -0.00001 -0.00002 -0.00003 2.62020 R35 2.04741 -0.00000 -0.00000 -0.00001 -0.00001 2.04741 R36 2.61850 0.00001 0.00002 0.00000 0.00002 2.61852 R37 2.04870 -0.00000 0.00000 -0.00001 -0.00000 2.04870 R38 2.04317 0.00001 -0.00000 0.00001 0.00001 2.04318 R39 2.04207 0.00000 0.00001 -0.00000 0.00001 2.04207 R40 2.65117 -0.00002 0.00000 -0.00003 -0.00002 2.65114 R41 2.65013 -0.00003 -0.00001 -0.00003 -0.00004 2.65009 R42 2.04367 0.00000 -0.00000 0.00000 0.00000 2.04367 R43 2.61610 0.00001 0.00002 -0.00001 0.00001 2.61611 R44 2.05013 0.00001 -0.00001 0.00003 0.00001 2.05014 R45 2.61782 0.00001 0.00000 0.00002 0.00002 2.61783 R46 2.04859 0.00001 0.00000 0.00001 0.00001 2.04861 R47 2.65018 -0.00002 -0.00001 -0.00002 -0.00003 2.65015 R48 2.04979 0.00000 -0.00001 0.00000 -0.00000 2.04979 R49 2.64788 -0.00001 0.00001 -0.00002 -0.00001 2.64787 R50 2.05006 -0.00000 -0.00001 0.00000 -0.00000 2.05005 R51 2.69908 0.00002 -0.00001 0.00004 0.00003 2.69911 A1 1.56374 -0.00000 -0.00001 -0.00001 -0.00002 1.56373 A2 1.86918 0.00001 -0.00001 0.00005 0.00004 1.86922 A3 2.09780 -0.00001 0.00004 -0.00003 0.00001 2.09781 A4 1.91097 -0.00000 0.00000 -0.00002 -0.00001 1.91096 A5 2.27370 0.00001 -0.00004 0.00005 0.00001 2.27370 A6 1.95562 0.00001 -0.00001 0.00004 0.00002 1.95564 A7 1.79347 0.00001 0.00001 0.00002 0.00003 1.79350 A8 1.79141 0.00001 -0.00001 0.00002 0.00002 1.79143 A9 1.87369 0.00000 -0.00001 0.00001 -0.00000 1.87369 A10 1.90485 -0.00000 -0.00001 -0.00000 -0.00001 1.90483 A11 1.93172 0.00000 0.00003 -0.00002 0.00001 1.93173 A12 1.91951 0.00001 -0.00002 0.00007 0.00005 1.91957 A13 1.90863 -0.00001 -0.00001 -0.00003 -0.00004 1.90859 A14 1.92480 -0.00000 0.00002 -0.00002 0.00000 1.92480 A15 1.94181 -0.00001 0.00004 -0.00008 -0.00004 1.94177 A16 1.96974 0.00000 -0.00003 0.00000 -0.00003 1.96971 A17 1.85516 0.00001 -0.00003 0.00007 0.00004 1.85519 A18 1.92032 0.00001 -0.00004 0.00002 -0.00002 1.92030 A19 1.90050 -0.00000 0.00001 -0.00000 0.00001 1.90052 A20 1.87276 -0.00000 0.00005 -0.00001 0.00004 1.87280 A21 1.94429 -0.00000 -0.00003 0.00002 -0.00001 1.94428 A22 1.89332 -0.00001 0.00001 -0.00003 -0.00002 1.89330 A23 1.87751 0.00001 -0.00001 0.00002 0.00001 1.87752 A24 1.89610 0.00000 -0.00001 0.00001 -0.00000 1.89610 A25 1.94587 -0.00000 0.00004 -0.00003 0.00001 1.94588 A26 1.90582 -0.00000 -0.00000 0.00001 0.00001 1.90583 A27 2.14683 -0.00000 0.00002 0.00001 0.00003 2.14686 A28 2.10647 0.00000 0.00000 -0.00002 -0.00002 2.10645 A29 2.02987 0.00000 -0.00002 0.00001 -0.00001 2.02987 A30 1.92528 -0.00000 0.00003 -0.00006 -0.00003 1.92525 A31 1.93061 0.00000 0.00003 -0.00000 0.00003 1.93064 A32 1.92000 0.00001 -0.00002 0.00004 0.00002 1.92002 A33 1.89954 0.00000 -0.00000 0.00001 0.00001 1.89955 A34 1.89648 -0.00000 -0.00003 -0.00000 -0.00003 1.89645 A35 1.89118 -0.00000 -0.00001 0.00001 0.00000 1.89118 A36 1.98260 -0.00000 -0.00001 -0.00001 -0.00002 1.98258 A37 2.10887 -0.00000 0.00005 0.00001 0.00006 2.10893 A38 2.19143 0.00001 -0.00005 0.00001 -0.00004 2.19139 A39 2.08243 -0.00000 -0.00002 0.00001 -0.00001 2.08242 A40 2.04283 0.00000 -0.00001 -0.00000 -0.00001 2.04282 A41 2.15793 0.00000 0.00002 -0.00001 0.00002 2.15795 A42 2.13398 -0.00000 0.00001 -0.00001 -0.00001 2.13397 A43 2.05652 0.00000 0.00004 -0.00004 0.00000 2.05653 A44 2.09265 0.00000 -0.00005 0.00005 0.00001 2.09266 A45 2.00048 -0.00000 0.00002 -0.00002 -0.00000 2.00048 A46 2.07747 0.00000 0.00003 -0.00005 -0.00001 2.07745 A47 2.20524 -0.00000 -0.00005 0.00007 0.00002 2.20526 A48 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 A49 2.11062 -0.00001 0.00001 -0.00003 -0.00002 2.11060 A50 2.12393 0.00001 -0.00001 0.00003 0.00002 2.12395 A51 2.06653 0.00000 0.00001 0.00001 0.00002 2.06655 A52 2.12155 -0.00000 -0.00001 0.00001 -0.00000 2.12155 A53 2.09511 -0.00000 0.00000 -0.00002 -0.00002 2.09509 A54 1.92686 -0.00001 -0.00000 -0.00000 -0.00000 1.92686 A55 2.14387 0.00000 -0.00005 0.00003 -0.00002 2.14385 A56 2.21242 0.00000 0.00005 -0.00002 0.00003 2.21245 A57 1.92230 -0.00000 0.00001 0.00000 0.00001 1.92231 A58 2.10620 0.00001 0.00002 0.00001 0.00003 2.10623 A59 2.25468 -0.00000 -0.00003 -0.00002 -0.00005 2.25464 A60 2.06893 0.00000 0.00002 0.00001 0.00003 2.06895 A61 2.08484 -0.00000 -0.00000 0.00000 -0.00000 2.08484 A62 2.12941 -0.00000 -0.00001 -0.00001 -0.00002 2.12939 A63 2.12516 -0.00001 -0.00005 0.00005 -0.00000 2.12516 A64 2.08548 0.00001 0.00003 -0.00003 -0.00001 2.08548 A65 2.07254 -0.00000 0.00003 -0.00002 0.00001 2.07255 A66 2.00202 -0.00002 -0.00001 -0.00002 -0.00003 2.00200 A67 2.12288 0.00002 0.00001 0.00004 0.00004 2.12292 A68 2.15827 0.00000 0.00000 -0.00002 -0.00002 2.15825 A69 2.10954 0.00000 -0.00001 0.00001 0.00000 2.10954 A70 2.10209 -0.00001 -0.00007 0.00001 -0.00006 2.10203 A71 2.07156 0.00001 0.00007 -0.00002 0.00006 2.07161 A72 2.11038 0.00000 -0.00001 -0.00000 -0.00001 2.11036 A73 2.07361 0.00000 0.00002 -0.00003 -0.00001 2.07360 A74 2.09920 -0.00000 -0.00002 0.00003 0.00002 2.09922 A75 2.09101 0.00001 -0.00003 0.00004 0.00001 2.09102 A76 2.09886 -0.00000 0.00002 0.00000 0.00002 2.09888 A77 2.09332 -0.00001 0.00002 -0.00004 -0.00003 2.09329 A78 2.09016 0.00001 -0.00002 0.00004 0.00002 2.09017 A79 2.10002 0.00000 0.00002 -0.00000 0.00002 2.10004 A80 2.09301 -0.00001 0.00000 -0.00004 -0.00004 2.09297 A81 2.09275 -0.00001 0.00004 -0.00006 -0.00002 2.09273 A82 2.09456 0.00001 -0.00002 0.00003 0.00001 2.09457 A83 2.09587 0.00000 -0.00002 0.00003 0.00001 2.09588 A84 3.14171 -0.00002 0.00001 -0.00008 -0.00007 3.14164 A85 3.14164 -0.00000 0.00000 -0.00001 -0.00001 3.14163 D1 0.00692 0.00000 -0.00001 0.00022 0.00022 0.00714 D2 3.12416 0.00000 -0.00007 0.00021 0.00015 3.12431 D3 -0.00374 -0.00000 -0.00004 -0.00021 -0.00026 -0.00399 D4 3.14090 -0.00000 -0.00033 -0.00010 -0.00043 3.14047 D5 -2.81120 -0.00000 -0.00024 0.00025 0.00001 -2.81120 D6 -0.73130 0.00001 -0.00028 0.00034 0.00006 -0.73124 D7 1.39010 0.00000 -0.00024 0.00030 0.00006 1.39016 D8 3.10510 -0.00000 0.00005 0.00010 0.00014 3.10524 D9 0.00025 -0.00000 -0.00004 -0.00002 -0.00006 0.00019 D10 -0.98450 -0.00000 0.00016 -0.00013 0.00003 -0.98446 D11 1.10171 -0.00000 0.00014 -0.00013 0.00001 1.10172 D12 -3.12198 -0.00000 0.00014 -0.00012 0.00002 -3.12196 D13 2.11170 0.00000 0.00026 0.00002 0.00028 2.11198 D14 -2.08528 0.00000 0.00024 0.00002 0.00026 -2.08502 D15 -0.02579 0.00000 0.00024 0.00002 0.00027 -0.02552 D16 -0.00544 0.00001 0.00002 0.00008 0.00010 -0.00534 D17 -3.13945 -0.00000 -0.00002 -0.00004 -0.00005 -3.13950 D18 -3.10541 0.00000 -0.00008 -0.00005 -0.00013 -3.10554 D19 0.04376 -0.00000 -0.00011 -0.00017 -0.00028 0.04348 D20 -0.00801 -0.00000 0.00005 -0.00017 -0.00011 -0.00813 D21 -3.12390 -0.00000 0.00012 -0.00016 -0.00004 -3.12394 D22 0.00512 -0.00000 -0.00009 -0.00000 -0.00009 0.00503 D23 -3.13738 -0.00000 0.00003 0.00005 0.00007 -3.13731 D24 0.00507 0.00000 0.00004 -0.00004 0.00000 0.00507 D25 -3.14135 0.00000 0.00001 0.00001 0.00002 -3.14133 D26 0.00791 -0.00000 0.00001 -0.00009 -0.00009 0.00782 D27 3.14155 0.00000 0.00004 0.00002 0.00007 -3.14156 D28 -0.00821 0.00000 -0.00003 0.00009 0.00005 -0.00816 D29 3.13832 0.00000 0.00000 0.00003 0.00003 3.13835 D30 -0.92348 -0.00000 -0.00021 0.00003 -0.00018 -0.92366 D31 1.24504 0.00000 -0.00026 -0.00000 -0.00026 1.24478 D32 -2.98997 0.00000 -0.00023 0.00003 -0.00020 -2.99017 D33 -2.99393 -0.00000 -0.00018 -0.00001 -0.00019 -2.99413 D34 -0.82542 0.00000 -0.00023 -0.00004 -0.00027 -0.82569 D35 1.22276 0.00000 -0.00020 -0.00001 -0.00021 1.22255 D36 1.17315 -0.00000 -0.00019 -0.00001 -0.00020 1.17295 D37 -2.94152 0.00000 -0.00023 -0.00004 -0.00027 -2.94179 D38 -0.89334 0.00000 -0.00021 -0.00001 -0.00021 -0.89356 D39 1.16720 -0.00001 0.00018 -0.00038 -0.00019 1.16700 D40 -0.91736 -0.00000 0.00019 -0.00035 -0.00016 -0.91752 D41 -3.01836 -0.00000 0.00018 -0.00035 -0.00018 -3.01854 D42 -3.06479 -0.00000 0.00016 -0.00033 -0.00017 -3.06496 D43 1.13384 0.00000 0.00017 -0.00031 -0.00014 1.13370 D44 -0.96716 0.00000 0.00015 -0.00031 -0.00016 -0.96732 D45 -0.95840 -0.00001 0.00014 -0.00034 -0.00019 -0.95859 D46 -3.04295 -0.00000 0.00015 -0.00031 -0.00016 -3.04312 D47 1.13923 -0.00000 0.00014 -0.00031 -0.00018 1.13905 D48 -3.09498 -0.00000 0.00012 -0.00035 -0.00023 -3.09521 D49 0.05066 0.00000 0.00018 -0.00031 -0.00014 0.05052 D50 1.12753 -0.00000 0.00012 -0.00033 -0.00021 1.12732 D51 -2.01002 -0.00000 0.00018 -0.00029 -0.00011 -2.01013 D52 -0.98537 -0.00001 0.00014 -0.00038 -0.00025 -0.98562 D53 2.16026 -0.00001 0.00020 -0.00035 -0.00015 2.16012 D54 1.12750 -0.00000 -0.00015 -0.00016 -0.00031 1.12719 D55 -0.97504 0.00000 -0.00018 -0.00014 -0.00032 -0.97537 D56 -3.06376 -0.00000 -0.00017 -0.00018 -0.00035 -3.06412 D57 -1.06869 -0.00000 -0.00010 -0.00012 -0.00023 -1.06892 D58 3.11194 -0.00000 -0.00014 -0.00010 -0.00024 3.11170 D59 1.02322 -0.00000 -0.00013 -0.00014 -0.00027 1.02295 D60 -3.11668 -0.00000 -0.00016 -0.00012 -0.00028 -3.11696 D61 1.06396 0.00000 -0.00019 -0.00010 -0.00029 1.06367 D62 -1.02476 -0.00000 -0.00018 -0.00014 -0.00032 -1.02508 D63 1.92040 -0.00000 -0.00072 -0.00011 -0.00083 1.91957 D64 -1.24863 -0.00000 -0.00079 -0.00013 -0.00091 -1.24954 D65 -2.18253 -0.00001 -0.00072 -0.00020 -0.00092 -2.18345 D66 0.93163 -0.00001 -0.00079 -0.00021 -0.00100 0.93063 D67 -0.11738 -0.00001 -0.00069 -0.00019 -0.00089 -0.11826 D68 2.99679 -0.00001 -0.00076 -0.00021 -0.00097 2.99582 D69 -0.00173 -0.00000 0.00008 -0.00003 0.00005 -0.00168 D70 3.14076 0.00000 0.00008 0.00001 0.00008 3.14085 D71 3.13598 -0.00000 0.00002 -0.00006 -0.00005 3.13594 D72 -0.00471 -0.00000 0.00002 -0.00003 -0.00001 -0.00472 D73 -3.14151 -0.00000 -0.00007 -0.00001 -0.00008 -3.14159 D74 0.00839 -0.00000 -0.00006 -0.00003 -0.00008 0.00831 D75 0.00387 0.00000 -0.00001 0.00002 0.00001 0.00388 D76 -3.12942 -0.00000 0.00000 0.00001 0.00001 -3.12941 D77 -3.13860 0.00000 -0.00001 0.00005 0.00004 -3.13856 D78 0.00301 0.00000 0.00000 0.00004 0.00004 0.00305 D79 0.00211 0.00000 -0.00001 0.00001 0.00000 0.00211 D80 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D81 -0.00055 -0.00000 -0.00001 0.00000 -0.00001 -0.00056 D82 -3.14084 -0.00000 0.00001 -0.00003 -0.00002 -3.14085 D83 3.13256 0.00000 -0.00002 0.00002 -0.00001 3.13256 D84 -0.00772 -0.00000 0.00000 -0.00001 -0.00001 -0.00773 D85 0.00016 0.00000 0.00008 0.00017 0.00025 0.00042 D86 3.13838 0.00000 0.00041 0.00004 0.00045 3.13883 D87 -3.14044 0.00001 -0.00004 0.00012 0.00007 -3.14036 D88 -0.00222 0.00000 0.00028 -0.00001 0.00027 -0.00195 D89 -3.11974 0.00000 0.00297 -0.00006 0.00291 -3.11682 D90 0.02215 0.00000 0.00293 -0.00002 0.00291 0.02505 D91 0.02082 0.00000 0.00311 -0.00001 0.00310 0.02393 D92 -3.12048 0.00000 0.00306 0.00003 0.00309 -3.11738 D93 -3.14149 0.00000 -0.00001 0.00001 0.00000 -3.14149 D94 0.00155 0.00000 -0.00001 0.00001 0.00000 0.00155 D95 0.00008 0.00000 -0.00002 0.00002 0.00001 0.00009 D96 -3.14006 0.00000 -0.00002 0.00003 0.00001 -3.14006 D97 3.14076 -0.00000 0.00001 -0.00001 0.00000 3.14076 D98 -0.00229 -0.00000 0.00002 -0.00002 0.00000 -0.00229 D99 -0.00212 0.00000 -0.00001 0.00002 0.00001 -0.00211 D100 3.13801 0.00000 0.00000 0.00001 0.00001 3.13802 D101 -3.14112 0.00000 0.00013 0.00002 0.00015 -3.14096 D102 0.00190 0.00000 0.00035 0.00005 0.00040 0.00231 D103 0.00019 0.00000 0.00018 -0.00002 0.00016 0.00035 D104 -3.13998 0.00000 0.00040 0.00001 0.00041 -3.13956 D105 3.14137 -0.00000 -0.00010 -0.00003 -0.00013 3.14124 D106 0.00078 0.00000 -0.00006 -0.00003 -0.00009 0.00068 D107 0.00006 -0.00000 -0.00015 0.00001 -0.00013 -0.00008 D108 -3.14053 0.00000 -0.00011 0.00001 -0.00010 -3.14063 D109 -0.00032 -0.00000 -0.00009 0.00001 -0.00008 -0.00040 D110 -3.14117 0.00000 0.00002 0.00001 0.00004 -3.14113 D111 3.13987 -0.00000 -0.00031 -0.00002 -0.00033 3.13954 D112 -0.00098 -0.00000 -0.00020 -0.00001 -0.00021 -0.00119 D113 -0.00017 0.00000 0.00003 -0.00000 0.00003 -0.00014 D114 -3.14142 0.00000 0.00006 -0.00000 0.00006 -3.14136 D115 3.14041 -0.00000 -0.00001 0.00000 -0.00000 3.14040 D116 -0.00084 -0.00000 0.00002 0.00000 0.00002 -0.00082 D117 0.00021 0.00000 -0.00003 0.00000 -0.00003 0.00018 D118 -3.14131 0.00000 0.00004 -0.00000 0.00003 -3.14128 D119 3.14105 -0.00000 -0.00014 -0.00000 -0.00015 3.14091 D120 -0.00047 0.00000 -0.00008 -0.00001 -0.00008 -0.00055 D121 0.00003 -0.00000 0.00006 -0.00001 0.00006 0.00009 D122 3.14155 -0.00000 -0.00001 -0.00000 -0.00001 3.14155 D123 3.14129 -0.00000 0.00003 -0.00000 0.00003 3.14131 D124 -0.00038 -0.00000 -0.00004 0.00000 -0.00004 -0.00042 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.009775 0.000006 NO RMS Displacement 0.001541 0.000004 NO Predicted change in Energy=-4.922051D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750718 -1.704067 2.561189 2 9 0 -3.564345 -1.133781 1.728986 3 9 0 -6.998945 -1.092182 -1.442934 4 8 0 -0.864491 0.295216 -1.250509 5 7 0 -2.134414 2.032043 0.741346 6 7 0 1.550605 -1.020273 0.227450 7 7 0 -1.832975 2.739383 -0.367741 8 7 0 -3.513836 3.730249 0.758156 9 7 0 8.657912 0.915139 -1.677364 10 6 0 -1.554649 -0.207416 -0.135443 11 6 0 -0.884396 -1.560724 0.255414 12 6 0 -1.433062 0.798830 1.031703 13 6 0 -3.029828 -0.450640 -0.476098 14 6 0 -0.802131 -2.505712 -0.944507 15 6 0 0.479470 -1.382714 0.865534 16 6 0 -3.962373 -0.897693 0.460401 17 6 0 -3.507676 -0.233323 -1.769923 18 6 0 2.650718 -0.966634 1.053097 19 6 0 -5.297128 -1.120770 0.167536 20 6 0 -4.838882 -0.443362 -2.115062 21 6 0 -3.138130 2.633244 1.396322 22 6 0 2.402187 -1.306565 2.359880 23 6 0 -5.712549 -0.884074 -1.133970 24 6 0 3.947348 -0.566843 0.488449 25 6 0 -2.690002 3.745562 -0.314461 26 6 0 5.110984 -0.521086 1.270788 27 6 0 4.032284 -0.219964 -0.867685 28 6 0 6.322797 -0.141014 0.719813 29 6 0 5.239221 0.161651 -1.430464 30 6 0 6.393891 0.203354 -0.637789 31 6 0 7.641972 0.595750 -1.210838 32 1 0 -1.525964 -2.012014 1.018504 33 1 0 -0.375727 1.029525 1.185343 34 1 0 -1.848976 0.392959 1.953792 35 1 0 -0.146685 -2.088815 -1.710590 36 1 0 -1.793084 -2.665846 -1.376939 37 1 0 -0.402619 -3.473753 -0.631488 38 1 0 -1.066357 1.249006 -1.307135 39 1 0 -2.801411 0.103307 -2.520446 40 1 0 -5.984341 -1.466680 0.930380 41 1 0 -5.197397 -0.271557 -3.123663 42 1 0 -3.550276 2.247844 2.318602 43 1 0 3.084935 -1.346871 3.196521 44 1 0 -2.711699 4.513115 -1.076009 45 1 0 5.076993 -0.785597 2.322388 46 1 0 3.133536 -0.254111 -1.472919 47 1 0 7.216461 -0.109525 1.333775 48 1 0 5.293916 0.428247 -2.480614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431428 0.000000 3 F 8.744408 4.675391 0.000000 4 O 4.597289 4.267158 6.292330 0.000000 5 N 5.059084 3.611451 6.180252 2.932023 0.000000 6 N 2.560026 5.331999 8.711495 3.122108 4.812492 7 N 5.915940 4.732367 6.521056 2.773300 1.349544 8 N 7.139267 4.960226 6.344022 4.780504 2.187920 9 N 9.346085 12.852427 15.786750 9.552103 11.116292 10 C 3.850520 2.893635 5.668571 1.404396 2.473876 11 C 2.830325 3.088013 6.363303 2.390128 3.834924 12 C 3.656872 2.960330 6.377994 2.405284 1.448108 13 C 5.008863 2.369554 4.135244 2.417580 2.906483 14 C 3.917127 4.081616 6.375499 2.818283 5.020786 15 C 1.747023 4.142458 7.831993 3.016507 4.302136 16 C 5.222717 1.350360 3.589050 3.734584 3.464638 17 C 6.249443 3.613365 3.610196 2.745099 3.650233 18 C 2.535379 6.253940 9.968045 4.388116 5.655682 19 C 6.530409 2.332559 2.343205 4.864579 4.502471 20 C 7.395967 4.108264 2.353421 4.133852 4.647671 21 C 5.940734 3.805627 6.070096 4.200181 1.340851 22 C 1.710521 6.002282 10.143403 5.125602 5.860606 23 C 7.490021 3.587987 1.339246 4.990789 4.982329 24 C 3.975924 7.634520 11.127783 5.188537 6.618610 25 C 7.057363 5.361729 6.576032 4.014171 2.087954 26 C 4.698564 8.709000 12.423398 6.536787 7.700297 27 C 4.972768 8.080009 11.080600 4.938661 6.759340 28 C 6.073044 9.987972 13.529634 7.465224 8.731956 29 C 6.289743 9.442619 12.302234 6.107825 7.911107 30 C 6.761443 10.322598 13.479418 7.284777 8.830521 31 C 8.185763 11.713897 14.739722 8.511863 10.072322 32 H 2.767307 2.330467 6.071102 3.302919 4.098954 33 H 3.261036 3.891366 7.434816 2.590651 2.072476 34 H 3.394828 2.307372 6.345516 3.353551 2.058664 35 H 4.381947 4.941982 6.929530 2.531901 5.190812 36 H 4.785896 3.889906 5.438912 3.105826 5.164668 37 H 3.828206 4.587354 7.059875 3.847290 5.932754 38 H 5.194837 4.597353 6.379279 0.976562 2.439296 39 H 6.458114 4.491117 4.495499 2.324055 3.847622 40 H 6.933751 2.570014 2.608120 5.837244 5.205644 41 H 8.351629 5.192157 2.596892 4.754368 5.443045 42 H 5.845939 3.432671 6.099036 4.874910 2.130487 43 H 2.445364 6.812635 11.102884 6.170129 6.684800 44 H 7.991927 6.362581 7.066432 4.607961 3.129178 45 H 4.429139 8.668685 12.653060 7.016765 7.902100 46 H 4.904510 7.475803 10.167125 4.041713 6.154735 47 H 6.771628 10.836562 14.517351 8.493770 9.611251 48 H 7.113873 9.931236 12.429920 6.281467 8.254288 6 7 8 9 10 6 N 0.000000 7 N 5.092924 0.000000 8 N 6.964027 2.252721 0.000000 9 N 7.608413 10.728546 12.728239 0.000000 10 C 3.230330 2.969015 4.487999 10.389132 0.000000 11 C 2.494414 4.447363 5.929679 10.045953 1.559952 12 C 3.585837 2.425721 3.605228 10.448940 1.545815 13 C 4.669028 3.408876 4.386055 11.828426 1.533412 14 C 3.019169 5.376459 7.009965 10.086215 2.550104 15 C 1.298401 4.884674 6.488483 8.867547 2.553609 16 C 5.519259 4.295169 4.659152 12.927800 2.574616 17 C 5.494997 3.688864 4.701183 12.220028 2.546863 18 C 1.376524 5.988058 7.755606 6.861697 4.435556 19 C 6.848732 5.214178 5.202052 14.222929 3.864214 20 C 6.829768 4.713648 5.237381 13.572051 3.841972 21 C 6.057944 2.196955 1.323568 12.310404 3.594866 22 C 2.313961 6.461131 7.933117 7.769776 4.805343 23 C 7.390901 5.363547 5.450363 14.492847 4.329325 24 C 2.453181 6.713891 8.614349 5.392257 5.548910 25 C 6.402312 1.322774 1.352569 11.774717 4.116686 26 C 3.743533 7.844361 9.629339 4.830636 6.819571 27 C 2.828170 6.588546 8.671302 4.831198 5.634728 28 C 4.877431 8.717573 10.571069 3.509228 7.924016 29 C 4.213254 7.601976 9.702626 3.509438 6.926036 30 C 5.069844 8.613112 10.608992 2.590974 7.974985 31 C 6.464128 9.750928 11.753896 1.162666 9.294051 32 H 3.327852 4.959002 6.082187 10.933768 2.142193 33 H 2.971529 2.731164 4.162226 9.477068 2.159712 34 H 4.066280 3.300829 3.916479 11.128911 2.193623 35 H 2.789010 5.287562 7.161978 9.302998 2.828978 36 H 4.057367 5.498779 6.959142 11.051562 2.764424 37 H 3.251526 6.381108 7.969217 10.121732 3.498884 38 H 3.788544 1.921298 4.051191 9.737040 1.931957 39 H 5.268150 3.538489 4.940798 11.518939 2.709096 40 H 7.580818 6.050613 5.756833 15.062170 4.726932 41 H 7.571398 5.289631 5.823860 13.981046 4.712026 42 H 6.408783 3.226015 2.152636 12.914477 4.004144 43 H 3.358008 7.320333 8.675630 7.741416 5.824610 44 H 7.105253 2.102362 2.149526 11.940483 4.950439 45 H 4.108437 8.210356 9.830669 5.631474 7.096049 46 H 2.446207 5.903275 8.064761 5.650458 4.875459 47 H 5.844257 9.638658 11.411156 3.492088 8.893850 48 H 4.841920 7.784482 9.948334 3.492671 7.266824 11 12 13 14 15 11 C 0.000000 12 C 2.543846 0.000000 13 C 2.523940 2.526717 0.000000 14 C 1.529569 3.901727 3.066816 0.000000 15 C 1.504680 2.905946 3.870905 2.485936 0.000000 16 C 3.155245 3.098708 1.395180 3.814003 4.486574 17 C 3.570096 3.635722 1.396263 3.628366 4.915696 18 C 3.672366 4.449110 5.905360 4.275669 2.218698 19 C 4.435480 4.400301 2.450304 4.833187 5.824508 20 C 4.744009 4.800498 2.441093 4.681757 6.168566 21 C 4.895953 2.530865 3.609435 6.111075 5.431084 22 C 3.910882 4.572294 6.187258 4.756530 2.436331 23 C 5.069448 5.082944 2.796007 5.174728 6.525929 24 C 4.938406 5.577545 7.044490 5.326362 3.582460 25 C 5.633972 3.474951 4.213041 6.560445 6.143057 26 C 6.168988 6.680111 8.326427 6.619003 4.728378 27 C 5.218500 5.875000 7.076721 5.348095 4.120501 28 C 7.360358 7.818819 9.433857 7.689366 5.975577 29 C 6.580840 7.140562 8.346429 6.621852 5.505625 30 C 7.542098 8.025147 9.447768 7.695184 6.305234 31 C 8.916234 9.350212 10.748119 8.999604 7.715379 32 H 1.094339 2.812409 2.633121 2.149671 2.107412 33 H 2.798732 1.093061 3.463455 4.149215 2.579250 34 H 2.762567 1.089937 2.830271 4.230640 3.123936 35 H 2.165242 4.184905 3.538376 1.091007 2.743550 36 H 2.170619 4.234991 2.692246 1.092990 3.440874 37 H 2.162958 4.699253 4.008190 1.093021 2.718750 38 H 3.220133 2.409834 2.726653 3.781431 3.746468 39 H 3.761562 3.869612 2.130350 3.645228 4.943410 40 H 5.145275 5.084972 3.426320 5.608038 6.464681 41 H 5.628685 5.708154 3.426373 5.390597 7.026748 42 H 5.086143 2.870252 3.919570 6.387212 5.615266 43 H 4.944839 5.450024 7.188997 5.796578 3.496174 44 H 6.480991 4.457946 5.009986 7.275141 6.979538 45 H 6.356994 6.823276 8.582789 6.942298 4.859650 46 H 4.564882 5.313721 6.246545 4.564910 3.712974 47 H 8.300164 8.702333 10.410496 8.673529 6.872213 48 H 7.043678 7.597759 8.606697 6.937545 6.136381 16 17 18 19 20 16 C 0.000000 17 C 2.371178 0.000000 18 C 6.639955 6.814177 0.000000 19 C 1.384595 2.782705 7.998514 0.000000 20 C 2.758205 1.391168 8.148936 2.424690 0.000000 21 C 3.744709 4.287059 6.825517 4.501533 4.968690 22 C 6.654534 7.289280 1.372953 8.007517 8.555893 23 C 2.367556 2.385242 8.644901 1.386549 1.385663 24 C 7.916687 7.796721 1.469664 9.266615 9.164680 25 C 4.876388 4.314914 7.252468 5.541715 5.040530 26 C 9.117257 9.143852 2.509744 10.483586 10.510464 27 C 8.132507 7.593762 2.481058 9.429796 8.961219 28 C 10.316229 10.141277 3.778478 11.674227 11.520026 29 C 9.453408 8.762388 3.760513 10.733725 10.119431 30 C 10.472370 9.975643 4.270751 11.793293 11.347942 31 C 11.818808 11.194400 5.699041 13.125039 12.556635 32 H 2.736654 3.855678 4.305658 3.967384 4.822378 33 H 4.135667 4.487481 3.627879 5.466249 5.742981 34 H 2.891790 4.124266 4.786124 4.167954 5.118061 35 H 4.548786 3.839614 4.089342 5.567004 4.988770 36 H 3.347835 3.001905 5.342263 4.129284 3.842024 37 H 4.527709 4.630097 4.294920 5.489188 5.573571 38 H 4.014899 2.893356 4.929138 5.068522 4.212933 39 H 3.351907 1.084165 6.606111 3.866809 2.148132 40 H 2.152436 3.866093 8.650395 1.083442 3.410861 41 H 3.842245 2.165463 8.917476 3.400456 1.084125 42 H 3.676567 4.782681 7.098359 4.361896 5.344200 43 H 7.573154 8.328750 2.219773 8.915427 9.582073 44 H 5.762082 4.862486 7.957152 6.322302 5.492832 45 H 9.229827 9.526204 2.744210 10.600854 10.868886 46 H 7.382672 6.647882 2.668625 8.632397 8.000476 47 H 11.240566 11.164918 4.653969 12.608435 12.543414 48 H 9.802376 8.854986 4.628100 11.026439 10.176784 21 22 23 24 25 21 C 0.000000 22 C 6.866269 0.000000 23 C 5.039994 8.845023 0.000000 24 C 7.827439 2.537118 9.800331 0.000000 25 C 2.089221 7.655487 5.589357 7.955873 0.000000 26 C 8.832522 3.023356 11.093399 1.402925 9.031760 27 C 8.042473 3.775592 9.771066 1.402369 7.824358 28 C 9.882475 4.406758 12.199926 2.424379 9.869434 29 C 9.180387 4.956928 11.005577 2.425256 8.772825 30 C 10.044969 5.215321 12.165303 2.801283 9.755455 31 C 11.276491 6.619983 13.436481 4.229591 10.838565 32 H 4.931556 4.210382 4.840753 5.685651 6.023409 33 H 3.201140 3.814926 6.125581 4.660797 3.870677 34 H 2.644157 4.596267 5.108061 6.055231 4.134276 35 H 6.395271 4.865942 5.723874 4.890120 6.515950 36 H 6.130292 5.780290 4.312303 6.390465 6.560448 37 H 6.992170 4.638094 5.929105 5.350383 7.579653 38 H 3.676553 5.657627 5.115381 5.626604 3.139175 39 H 4.674937 7.272053 3.372234 7.419454 4.259672 40 H 5.012723 8.508992 2.162138 9.982157 6.290450 41 H 5.754017 9.428370 2.144630 9.836713 5.505987 42 H 1.081202 6.933062 5.138540 8.215004 3.149007 43 H 7.603195 1.080619 9.816469 2.947178 8.462255 44 H 3.134993 8.475013 6.175606 8.520353 1.081465 45 H 8.946191 2.725326 11.330064 2.165014 9.370731 46 H 7.476841 4.041396 8.874963 2.146405 7.159120 47 H 10.711875 5.065869 13.185181 3.407465 10.757155 48 H 9.538975 5.899326 11.165926 3.408633 8.912898 26 27 28 29 30 26 C 0.000000 27 C 2.413988 0.000000 28 C 1.384384 2.787980 0.000000 29 C 2.789147 1.385297 2.426815 0.000000 30 C 2.411084 2.410236 1.402400 1.401191 0.000000 31 C 3.716408 3.716582 2.451623 2.451507 1.428308 32 H 6.807026 6.137042 8.074213 7.515983 8.388997 33 H 5.702253 5.020628 6.815944 6.254862 7.059327 34 H 7.052873 6.551765 8.281648 7.858068 8.642748 35 H 6.244155 4.654770 7.180180 5.843890 7.013136 36 H 7.699131 6.338501 8.754351 7.579639 8.706619 37 H 6.537333 5.505570 7.626558 6.759060 7.727464 38 H 6.923760 5.324202 7.787186 6.399833 7.562851 39 H 8.795983 7.038147 9.685564 8.114385 9.386586 40 H 11.140748 10.252810 12.380120 11.584187 12.588439 41 H 11.208755 9.501533 12.145131 10.581947 11.864362 42 H 9.153268 8.587067 10.283012 9.780744 10.573866 43 H 2.914660 4.322634 4.251109 5.322178 5.296633 44 H 9.594009 8.241769 10.320272 9.070723 10.083544 45 H 1.084889 3.404104 2.129733 3.873951 3.387460 46 H 3.392566 1.084077 3.871982 2.146758 3.396562 47 H 2.146249 3.872674 1.084702 3.409404 2.159069 48 H 3.873979 2.147890 3.409602 1.084841 2.157899 31 32 33 34 35 31 C 0.000000 32 H 9.788843 0.000000 33 H 8.379340 3.256047 0.000000 34 H 10.006702 2.600576 1.779380 0.000000 35 H 8.253473 3.058802 4.261799 4.741803 0.000000 36 H 9.984281 2.497398 4.714866 4.522520 1.776209 37 H 9.033933 2.474078 4.856038 4.871045 1.774265 38 H 8.733327 4.031636 2.595687 3.461063 3.485631 39 H 10.536689 4.315729 4.524897 4.583649 3.536784 40 H 13.946857 4.492469 6.144314 4.648319 6.437391 41 H 13.010016 5.802255 6.596124 6.118338 5.550577 42 H 11.851277 4.892288 3.584179 2.543248 6.828282 43 H 6.630624 5.142622 4.654919 5.377254 5.922296 44 H 11.070792 6.954873 4.765069 5.186489 7.111082 45 H 4.579401 6.841291 5.858302 7.035191 6.726820 46 H 4.595318 5.568515 4.585739 6.081650 3.765963 47 H 2.674608 8.952590 7.678593 9.100498 8.209852 48 H 2.674651 8.044219 6.778320 8.407503 6.043896 36 37 38 39 40 36 H 0.000000 37 H 1.772513 0.000000 38 H 3.982345 4.816794 0.000000 39 H 3.161098 4.702949 2.407315 0.000000 40 H 4.932378 6.133791 6.047147 4.950162 0.000000 41 H 4.513648 6.281313 4.762077 2.499028 4.299170 42 H 6.394459 7.165714 4.507050 5.345673 4.652905 43 H 6.815519 5.598242 6.652422 8.332815 9.348878 44 H 7.243749 8.325834 3.662646 4.641212 7.105894 45 H 8.026102 6.780687 7.419825 9.290450 11.169363 46 H 5.486097 4.855769 4.463849 6.037272 9.506937 47 H 9.749597 8.557492 8.799153 10.735832 13.276512 48 H 7.811343 7.148103 6.519491 8.101944 11.934182 41 42 43 44 45 41 H 0.000000 42 H 6.219216 0.000000 43 H 10.473684 7.597285 0.000000 44 H 5.767553 4.166299 9.284122 0.000000 45 H 11.639881 9.145030 2.246650 10.014449 0.000000 46 H 8.492921 8.081383 4.795848 7.553195 4.296959 47 H 13.190864 11.065700 4.697910 11.213574 2.451887 48 H 10.534272 10.225612 6.345116 9.096644 4.958760 46 47 48 46 H 0.000000 47 H 4.956684 0.000000 48 H 2.479577 4.305223 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759810 0.0623472 0.0596409 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4554805654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= -0.000007 0.000003 -0.000062 Rot= 1.000000 0.000081 0.000004 -0.000005 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2841 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2796. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2410 766. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085495 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003482 0.000012636 -0.000004956 2 9 0.000001551 -0.000001358 -0.000001698 3 9 -0.000016938 -0.000000633 -0.000005757 4 8 -0.000008210 -0.000001944 -0.000006189 5 7 -0.000023734 0.000008001 0.000014030 6 7 -0.000006108 -0.000001017 0.000009044 7 7 0.000000392 0.000009744 0.000010007 8 7 0.000010138 -0.000003132 0.000000405 9 7 -0.000011242 -0.000001172 0.000010530 10 6 0.000004905 -0.000012061 0.000013234 11 6 0.000004165 0.000009861 -0.000004238 12 6 0.000001027 -0.000010113 -0.000017654 13 6 -0.000003533 -0.000001188 -0.000002731 14 6 -0.000004373 0.000007626 -0.000000836 15 6 0.000004808 -0.000008241 -0.000006531 16 6 0.000018496 0.000001114 0.000004821 17 6 0.000003401 0.000005235 0.000003253 18 6 0.000006810 0.000010033 -0.000000416 19 6 -0.000025709 -0.000000049 -0.000020592 20 6 -0.000006099 0.000000175 -0.000002225 21 6 0.000013472 -0.000011280 0.000002408 22 6 -0.000000304 -0.000015495 -0.000003750 23 6 0.000027177 0.000001630 0.000019555 24 6 -0.000004574 -0.000001953 -0.000005441 25 6 -0.000000623 -0.000000777 -0.000007225 26 6 -0.000000352 0.000001585 -0.000010538 27 6 -0.000002306 -0.000003021 0.000014369 28 6 -0.000010898 -0.000000357 -0.000009877 29 6 0.000007422 0.000002264 0.000003441 30 6 -0.000000570 -0.000000462 0.000010844 31 6 0.000016303 0.000007966 -0.000021628 32 1 0.000001626 -0.000009628 -0.000000465 33 1 0.000000042 0.000003174 0.000004913 34 1 -0.000001202 -0.000006173 0.000005801 35 1 -0.000001662 0.000000672 -0.000001350 36 1 -0.000002977 -0.000000410 -0.000004398 37 1 0.000002650 -0.000001470 -0.000006298 38 1 0.000008293 0.000006981 0.000002911 39 1 -0.000000705 0.000002124 0.000000870 40 1 0.000005836 -0.000001424 0.000002373 41 1 0.000001425 0.000003768 0.000002232 42 1 -0.000003610 -0.000002252 0.000005386 43 1 0.000002263 -0.000002992 -0.000002385 44 1 -0.000002871 0.000003366 0.000006538 45 1 -0.000000013 -0.000004515 0.000004079 46 1 -0.000000328 0.000002873 -0.000003829 47 1 0.000000781 -0.000000965 0.000000059 48 1 -0.000000556 0.000003251 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027177 RMS 0.000007888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017711 RMS 0.000004086 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= -5.18D-08 DEPred=-4.92D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 6.69D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00034 0.00163 0.00239 0.00376 0.00539 Eigenvalues --- 0.00574 0.01001 0.01277 0.01362 0.01517 Eigenvalues --- 0.01801 0.01837 0.01945 0.02061 0.02073 Eigenvalues --- 0.02135 0.02141 0.02164 0.02180 0.02182 Eigenvalues --- 0.02185 0.02208 0.02213 0.02216 0.02238 Eigenvalues --- 0.02247 0.02270 0.02277 0.02287 0.02424 Eigenvalues --- 0.02485 0.02507 0.02593 0.02917 0.03912 Eigenvalues --- 0.04709 0.04909 0.04966 0.05503 0.05620 Eigenvalues --- 0.05692 0.05847 0.06020 0.06126 0.06741 Eigenvalues --- 0.06880 0.08133 0.09181 0.09440 0.12655 Eigenvalues --- 0.15012 0.15712 0.15969 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16007 0.16013 0.16056 Eigenvalues --- 0.16099 0.16269 0.16433 0.16600 0.17070 Eigenvalues --- 0.18054 0.19028 0.20746 0.22020 0.22211 Eigenvalues --- 0.22708 0.22927 0.23491 0.24033 0.24171 Eigenvalues --- 0.24256 0.24830 0.24957 0.24999 0.25073 Eigenvalues --- 0.25144 0.25570 0.26083 0.26313 0.27097 Eigenvalues --- 0.27841 0.28541 0.29069 0.29675 0.31329 Eigenvalues --- 0.32004 0.33404 0.33942 0.34430 0.34474 Eigenvalues --- 0.34522 0.34673 0.34809 0.35123 0.35309 Eigenvalues --- 0.35406 0.35415 0.35471 0.35494 0.35536 Eigenvalues --- 0.35607 0.35736 0.35900 0.36159 0.36397 Eigenvalues --- 0.37014 0.41337 0.41921 0.42637 0.42912 Eigenvalues --- 0.43281 0.43902 0.45331 0.45810 0.46565 Eigenvalues --- 0.46860 0.47226 0.47498 0.47670 0.47752 Eigenvalues --- 0.48550 0.48918 0.49316 0.52375 0.52723 Eigenvalues --- 0.53523 0.55724 0.57165 0.58156 0.61633 Eigenvalues --- 0.64351 0.66233 1.27658 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.66234382D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.56782 -0.44448 -0.58389 0.39007 0.07048 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00097806 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30139 -0.00000 0.00005 -0.00000 0.00005 3.30145 R2 3.23242 -0.00000 0.00003 -0.00003 -0.00000 3.23241 R3 2.55181 -0.00000 0.00003 -0.00001 0.00002 2.55183 R4 2.53081 0.00002 -0.00004 0.00004 0.00000 2.53081 R5 2.65392 0.00001 -0.00004 0.00002 -0.00002 2.65390 R6 1.84543 0.00000 -0.00001 0.00000 -0.00001 1.84543 R7 2.55027 0.00001 -0.00002 0.00001 -0.00001 2.55026 R8 2.73653 0.00001 -0.00002 0.00003 0.00001 2.73654 R9 2.53384 -0.00001 0.00002 -0.00002 -0.00000 2.53384 R10 2.45362 -0.00001 -0.00003 0.00001 -0.00003 2.45360 R11 2.60125 0.00000 -0.00002 0.00002 0.00001 2.60126 R12 2.49968 -0.00001 0.00000 -0.00001 -0.00001 2.49967 R13 2.50118 0.00000 -0.00003 0.00003 -0.00001 2.50117 R14 2.55598 -0.00000 -0.00001 0.00002 0.00001 2.55599 R15 2.19712 -0.00001 -0.00001 0.00000 -0.00001 2.19711 R16 2.94788 -0.00001 0.00002 -0.00001 0.00001 2.94789 R17 2.92117 -0.00001 -0.00001 -0.00000 -0.00001 2.92115 R18 2.89773 -0.00001 -0.00005 0.00002 -0.00003 2.89770 R19 2.89047 -0.00000 -0.00003 0.00001 -0.00002 2.89045 R20 2.84343 -0.00000 -0.00001 -0.00000 -0.00002 2.84342 R21 2.06800 0.00000 0.00003 -0.00002 0.00001 2.06801 R22 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05968 0.00001 0.00001 0.00000 0.00001 2.05969 R24 2.63651 -0.00001 -0.00003 -0.00000 -0.00003 2.63647 R25 2.63855 -0.00000 -0.00000 0.00002 0.00001 2.63856 R26 2.06170 -0.00000 -0.00001 0.00000 -0.00000 2.06170 R27 2.06545 0.00000 0.00001 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00001 0.00000 0.00001 2.06552 R29 2.61651 0.00001 0.00000 0.00002 0.00003 2.61653 R30 2.62893 0.00000 -0.00001 -0.00000 -0.00001 2.62891 R31 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 -0.00001 0.00000 -0.00001 2.59450 R33 2.77726 -0.00001 -0.00002 -0.00000 -0.00002 2.77724 R34 2.62020 -0.00001 -0.00001 -0.00002 -0.00003 2.62017 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04740 R36 2.61852 0.00000 0.00001 0.00001 0.00002 2.61854 R37 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00001 -0.00000 0.00000 2.04318 R39 2.04207 0.00000 0.00000 0.00000 0.00001 2.04208 R40 2.65114 -0.00001 -0.00003 0.00002 -0.00001 2.65113 R41 2.65009 -0.00001 -0.00003 0.00001 -0.00002 2.65007 R42 2.04367 0.00000 -0.00000 0.00000 0.00000 2.04367 R43 2.61611 -0.00000 0.00001 -0.00000 0.00000 2.61611 R44 2.05014 0.00001 0.00001 -0.00000 0.00001 2.05015 R45 2.61783 0.00001 0.00001 -0.00000 0.00001 2.61784 R46 2.04861 0.00000 0.00001 -0.00000 0.00001 2.04862 R47 2.65015 -0.00001 -0.00002 0.00001 -0.00002 2.65013 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64787 -0.00001 -0.00001 0.00001 -0.00001 2.64786 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69911 0.00001 0.00003 -0.00001 0.00002 2.69913 A1 1.56373 0.00000 -0.00002 0.00001 -0.00001 1.56371 A2 1.86922 0.00001 0.00002 0.00005 0.00007 1.86928 A3 2.09781 -0.00001 0.00001 -0.00003 -0.00002 2.09779 A4 1.91096 0.00000 -0.00001 0.00001 -0.00000 1.91095 A5 2.27370 0.00001 0.00001 0.00002 0.00002 2.27373 A6 1.95564 0.00000 0.00002 -0.00000 0.00001 1.95566 A7 1.79350 0.00001 0.00001 0.00001 0.00002 1.79352 A8 1.79143 0.00001 0.00000 0.00001 0.00001 1.79144 A9 1.87369 -0.00000 0.00001 -0.00002 -0.00001 1.87367 A10 1.90483 0.00000 -0.00003 0.00004 0.00001 1.90484 A11 1.93173 0.00000 0.00001 0.00000 0.00001 1.93174 A12 1.91957 0.00000 0.00004 -0.00002 0.00003 1.91960 A13 1.90859 0.00000 -0.00006 0.00005 -0.00001 1.90858 A14 1.92480 -0.00001 0.00002 -0.00005 -0.00003 1.92477 A15 1.94177 -0.00001 -0.00004 0.00002 -0.00003 1.94174 A16 1.96971 -0.00000 -0.00003 -0.00001 -0.00004 1.96967 A17 1.85519 0.00001 0.00001 0.00002 0.00004 1.85523 A18 1.92030 0.00001 -0.00001 0.00003 0.00002 1.92032 A19 1.90052 -0.00000 0.00004 -0.00004 -0.00000 1.90051 A20 1.87280 -0.00000 0.00004 -0.00002 0.00002 1.87283 A21 1.94428 0.00000 -0.00002 0.00002 0.00000 1.94429 A22 1.89330 -0.00001 0.00000 -0.00004 -0.00004 1.89326 A23 1.87752 0.00000 0.00002 0.00000 0.00002 1.87754 A24 1.89610 0.00000 -0.00005 0.00007 0.00002 1.89612 A25 1.94588 -0.00000 0.00002 -0.00003 -0.00000 1.94588 A26 1.90583 -0.00000 0.00002 -0.00003 -0.00001 1.90582 A27 2.14686 -0.00001 0.00001 -0.00000 0.00001 2.14687 A28 2.10645 0.00001 -0.00001 0.00001 -0.00000 2.10645 A29 2.02987 0.00000 0.00000 -0.00000 -0.00000 2.02986 A30 1.92525 -0.00000 -0.00006 0.00005 -0.00001 1.92525 A31 1.93064 0.00000 0.00001 0.00000 0.00002 1.93066 A32 1.92002 0.00000 0.00001 -0.00000 0.00001 1.92003 A33 1.89955 -0.00000 0.00002 -0.00001 0.00000 1.89955 A34 1.89645 -0.00000 -0.00000 -0.00002 -0.00003 1.89642 A35 1.89118 -0.00000 0.00002 -0.00002 -0.00000 1.89118 A36 1.98258 -0.00000 -0.00001 -0.00000 -0.00001 1.98258 A37 2.10893 -0.00001 0.00006 -0.00003 0.00002 2.10895 A38 2.19139 0.00001 -0.00005 0.00004 -0.00001 2.19138 A39 2.08242 -0.00000 -0.00002 0.00001 -0.00001 2.08241 A40 2.04282 0.00000 0.00001 -0.00002 -0.00001 2.04281 A41 2.15795 -0.00000 0.00001 0.00001 0.00001 2.15796 A42 2.13397 -0.00000 -0.00001 0.00000 -0.00001 2.13397 A43 2.05653 0.00000 -0.00002 0.00003 0.00000 2.05653 A44 2.09266 0.00000 0.00003 -0.00003 0.00000 2.09266 A45 2.00048 -0.00000 0.00000 -0.00001 -0.00001 2.00047 A46 2.07745 0.00000 -0.00001 0.00001 -0.00000 2.07745 A47 2.20526 0.00000 0.00000 0.00001 0.00001 2.20527 A48 2.04864 -0.00000 0.00001 -0.00001 -0.00001 2.04863 A49 2.11060 -0.00001 0.00000 -0.00003 -0.00003 2.11057 A50 2.12395 0.00001 -0.00001 0.00005 0.00003 2.12398 A51 2.06655 0.00000 0.00002 -0.00001 0.00001 2.06656 A52 2.12155 -0.00000 0.00001 -0.00001 -0.00000 2.12154 A53 2.09509 0.00000 -0.00003 0.00002 -0.00001 2.09509 A54 1.92686 -0.00000 0.00001 -0.00001 -0.00001 1.92685 A55 2.14385 0.00001 -0.00001 0.00000 -0.00001 2.14384 A56 2.21245 -0.00000 0.00000 0.00001 0.00001 2.21246 A57 1.92231 -0.00000 0.00000 0.00001 0.00001 1.92233 A58 2.10623 0.00000 0.00004 -0.00003 0.00002 2.10625 A59 2.25464 -0.00000 -0.00004 0.00001 -0.00003 2.25461 A60 2.06895 0.00000 0.00001 0.00000 0.00002 2.06897 A61 2.08484 -0.00000 0.00001 -0.00002 -0.00001 2.08483 A62 2.12939 0.00000 -0.00003 0.00002 -0.00001 2.12938 A63 2.12516 -0.00000 -0.00001 0.00000 -0.00001 2.12515 A64 2.08548 0.00000 -0.00000 0.00001 0.00001 2.08549 A65 2.07255 -0.00000 0.00001 -0.00002 -0.00000 2.07254 A66 2.00200 -0.00001 -0.00000 -0.00002 -0.00002 2.00197 A67 2.12292 0.00001 0.00002 0.00002 0.00004 2.12296 A68 2.15825 0.00000 -0.00001 -0.00000 -0.00002 2.15824 A69 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A70 2.10203 -0.00000 -0.00007 0.00004 -0.00003 2.10200 A71 2.07161 -0.00000 0.00007 -0.00004 0.00003 2.07164 A72 2.11036 0.00000 -0.00002 0.00002 -0.00000 2.11036 A73 2.07360 0.00000 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-0.00003 -0.00001 -3.14007 D97 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D98 -0.00229 -0.00000 -0.00001 0.00002 0.00001 -0.00228 D99 -0.00211 0.00000 0.00001 -0.00000 0.00001 -0.00210 D100 3.13802 0.00000 -0.00000 0.00002 0.00002 3.13804 D101 -3.14096 -0.00000 0.00009 -0.00001 0.00008 -3.14089 D102 0.00231 0.00000 0.00023 -0.00000 0.00023 0.00253 D103 0.00035 0.00000 0.00010 0.00000 0.00010 0.00045 D104 -3.13956 0.00000 0.00024 0.00000 0.00025 -3.13932 D105 3.14124 0.00000 -0.00006 0.00001 -0.00005 3.14119 D106 0.00068 0.00000 -0.00005 0.00002 -0.00003 0.00065 D107 -0.00008 0.00000 -0.00008 0.00000 -0.00007 -0.00015 D108 -3.14063 0.00000 -0.00007 0.00001 -0.00005 -3.14069 D109 -0.00040 -0.00000 -0.00005 0.00000 -0.00005 -0.00045 D110 -3.14113 -0.00000 0.00002 -0.00000 0.00002 -3.14111 D111 3.13954 -0.00000 -0.00020 -0.00000 -0.00020 3.13934 D112 -0.00119 -0.00000 -0.00012 -0.00001 -0.00013 -0.00131 D113 -0.00014 -0.00000 0.00001 -0.00000 0.00001 -0.00013 D114 -3.14136 -0.00000 0.00003 0.00001 0.00003 -3.14133 D115 3.14040 -0.00000 0.00000 -0.00001 -0.00001 3.14039 D116 -0.00082 -0.00000 0.00002 -0.00001 0.00001 -0.00081 D117 0.00018 0.00000 -0.00001 -0.00000 -0.00001 0.00016 D118 -3.14128 0.00000 0.00003 0.00000 0.00003 -3.14125 D119 3.14091 -0.00000 -0.00008 -0.00000 -0.00008 3.14082 D120 -0.00055 0.00000 -0.00004 0.00000 -0.00004 -0.00059 D121 0.00009 0.00000 0.00003 0.00000 0.00003 0.00012 D122 3.14155 -0.00000 -0.00001 0.00000 -0.00001 3.14153 D123 3.14131 -0.00000 0.00002 -0.00000 0.00001 3.14133 D124 -0.00042 -0.00000 -0.00002 -0.00001 -0.00003 -0.00045 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.006176 0.000006 NO RMS Displacement 0.000978 0.000004 NO Predicted change in Energy=-1.836637D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750596 -1.702209 2.561763 2 9 0 -3.564374 -1.134331 1.728876 3 9 0 -6.998709 -1.093089 -1.443361 4 8 0 -0.864554 0.295502 -1.250216 5 7 0 -2.134910 2.032184 0.741359 6 7 0 1.550712 -1.020126 0.227594 7 7 0 -1.833065 2.739640 -0.367540 8 7 0 -3.514466 3.730275 0.757722 9 7 0 8.658280 0.913857 -1.677813 10 6 0 -1.554751 -0.207248 -0.135240 11 6 0 -0.884291 -1.560442 0.255684 12 6 0 -1.433529 0.799026 1.031910 13 6 0 -3.029827 -0.450752 -0.476054 14 6 0 -0.801843 -2.505417 -0.944224 15 6 0 0.479526 -1.382137 0.865808 16 6 0 -3.962345 -0.898158 0.460277 17 6 0 -3.507613 -0.233344 -1.769893 18 6 0 2.650791 -0.966084 1.053267 19 6 0 -5.297034 -1.121516 0.167266 20 6 0 -4.838733 -0.443650 -2.115174 21 6 0 -3.138936 2.633261 1.395971 22 6 0 2.402157 -1.305212 2.360234 23 6 0 -5.712392 -0.884727 -1.134228 24 6 0 3.947475 -0.566759 0.488445 25 6 0 -2.690254 3.745693 -0.314607 26 6 0 5.111482 -0.522697 1.270318 27 6 0 4.032103 -0.218628 -0.867375 28 6 0 6.323341 -0.142950 0.719215 29 6 0 5.239091 0.162653 -1.430284 30 6 0 6.394124 0.202735 -0.638058 31 6 0 7.642263 0.594767 -1.211257 32 1 0 -1.525794 -2.011845 1.018770 33 1 0 -0.376257 1.029852 1.185800 34 1 0 -1.849612 0.393128 1.953915 35 1 0 -0.146661 -2.088287 -1.710403 36 1 0 -1.792793 -2.665951 -1.376520 37 1 0 -0.401899 -3.473301 -0.631261 38 1 0 -1.066299 1.249321 -1.306738 39 1 0 -2.801364 0.103570 -2.520303 40 1 0 -5.984203 -1.467702 0.930021 41 1 0 -5.197202 -0.271766 -3.123776 42 1 0 -3.551428 2.247751 2.318053 43 1 0 3.084843 -1.344895 3.196959 44 1 0 -2.711725 4.513306 -1.076103 45 1 0 5.077749 -0.788433 2.321622 46 1 0 3.133077 -0.251511 -1.472274 47 1 0 7.217301 -0.112793 1.332815 48 1 0 5.293550 0.430257 -2.480188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431157 0.000000 3 F 8.744356 4.675408 0.000000 4 O 4.596818 4.267134 6.292324 0.000000 5 N 5.058231 3.611838 6.180361 2.931934 0.000000 6 N 2.560033 5.332073 8.711487 3.122229 4.812937 7 N 5.914908 4.732867 6.521585 2.773254 1.349541 8 N 7.138431 4.960848 6.344253 4.780326 2.187912 9 N 9.346083 12.852777 15.786833 9.552465 11.117373 10 C 3.850111 2.893613 5.668560 1.404385 2.473877 11 C 2.830362 3.087833 6.363276 2.390115 3.834956 12 C 3.656095 2.960427 6.377953 2.405279 1.448113 13 C 5.008600 2.369543 4.135251 2.417566 2.906534 14 C 3.917544 4.081288 6.375339 2.818281 5.020764 15 C 1.747051 4.142393 7.831973 3.016385 4.302133 16 C 5.222504 1.350370 3.589059 3.734557 3.464885 17 C 6.249252 3.613362 3.610198 2.745087 3.650112 18 C 2.535385 6.254041 9.968055 4.388085 5.655955 19 C 6.530287 2.332574 2.343208 4.864573 4.502714 20 C 7.395831 4.108254 2.353423 4.133835 4.647601 21 C 5.940019 3.806123 6.070036 4.200028 1.340851 22 C 1.710518 6.002275 10.143402 5.125333 5.860370 23 C 7.489916 3.587987 1.339249 4.990784 4.982427 24 C 3.975919 7.634703 11.127796 5.188648 6.619205 25 C 7.056386 5.362326 6.576525 4.014020 2.087962 26 C 4.698554 8.709469 12.423611 6.537243 7.701780 27 C 4.972754 8.079944 11.080399 4.938436 6.759158 28 C 6.073036 9.988452 13.529838 7.465704 8.733482 29 C 6.289733 9.442640 12.302065 6.107746 7.911199 30 C 6.761440 10.322878 13.479452 7.285036 8.831426 31 C 8.185771 11.714217 14.739768 8.512169 10.073330 32 H 2.767428 2.330255 6.071161 3.302936 4.099043 33 H 3.259942 3.891363 7.434798 2.590729 2.072452 34 H 3.394259 2.307418 6.345354 3.353554 2.058687 35 H 4.382411 4.941602 6.929090 2.531718 5.190621 36 H 4.786199 3.889452 5.438742 3.106088 5.164777 37 H 3.828892 4.587186 7.059945 3.847211 5.932771 38 H 5.194028 4.597513 6.379580 0.976558 2.439160 39 H 6.457914 4.491113 4.495497 2.324046 3.847356 40 H 6.933621 2.569996 2.608160 5.837219 5.205944 41 H 8.351516 5.192146 2.596881 4.754352 5.442893 42 H 5.845424 3.433042 6.098622 4.874742 2.130483 43 H 2.445375 6.812613 11.102882 6.169766 6.684344 44 H 7.990892 6.363231 7.067161 4.607844 3.129193 45 H 4.429098 8.669330 12.653408 7.017400 7.904148 46 H 4.904508 7.475465 10.166719 4.040989 6.153626 47 H 6.771619 10.837200 14.517681 8.494418 9.613251 48 H 7.113867 9.931111 12.429610 6.281181 8.253880 6 7 8 9 10 6 N 0.000000 7 N 5.093130 0.000000 8 N 6.964437 2.252706 0.000000 9 N 7.608441 10.729335 12.729486 0.000000 10 C 3.230529 2.969102 4.487979 10.389533 0.000000 11 C 2.494388 4.447390 5.929717 10.045955 1.559959 12 C 3.586354 2.425710 3.605232 10.449899 1.545808 13 C 4.669117 3.409195 4.386122 11.828704 1.533395 14 C 3.018901 5.376486 7.009907 10.085808 2.550079 15 C 1.298388 4.884493 6.488483 8.867560 2.553575 16 C 5.519313 4.295659 4.659556 12.928070 2.574589 17 C 5.495056 3.689083 4.700975 12.220209 2.546850 18 C 1.376528 5.987992 7.755871 6.861698 4.435647 19 C 6.848763 5.214750 5.202506 14.223145 3.864205 20 C 6.829780 4.713979 5.237258 13.572158 3.841948 21 C 6.058477 2.196949 1.323565 12.311734 3.594822 22 C 2.313955 6.460548 7.932881 7.769760 4.805209 23 C 7.390912 5.364049 5.450560 14.492985 4.329312 24 C 2.453173 6.714137 8.614963 5.392270 5.549119 25 C 6.402562 1.322769 1.352573 11.775689 4.116708 26 C 3.743500 7.845518 9.631070 4.830625 6.820100 27 C 2.828189 6.587972 8.670957 4.831237 5.634633 28 C 4.877409 8.718791 10.572881 3.509205 7.924554 29 C 4.213272 7.601689 9.702581 3.509477 6.926056 30 C 5.069850 8.613693 10.609991 2.590982 7.975307 31 C 6.464144 9.751624 11.755037 1.162662 9.294412 32 H 3.327816 4.959121 6.082344 10.933739 2.142230 33 H 2.972167 2.731031 4.162198 9.478217 2.159725 34 H 4.066901 3.300841 3.916525 11.129978 2.193620 35 H 2.788884 5.287354 7.161663 9.302737 2.828809 36 H 4.057210 5.499098 6.959228 11.051278 2.764536 37 H 3.250906 6.381098 7.969245 10.120734 3.498886 38 H 3.788576 1.921217 4.051007 9.737436 1.931990 39 H 5.268225 3.538482 4.940339 11.519106 2.709091 40 H 7.580810 6.051226 5.757451 15.062368 4.726899 41 H 7.571399 5.289879 5.823570 13.981091 4.712002 42 H 6.409436 3.226009 2.152644 12.916005 4.004047 43 H 3.358000 7.319488 8.675144 7.741354 5.824399 44 H 7.105411 2.102379 2.149522 11.941320 4.950499 45 H 4.108360 8.212079 9.833141 5.631472 7.096760 46 H 2.446262 5.901694 8.063333 5.650504 4.874972 47 H 5.844227 9.640368 11.413621 3.492035 8.894549 48 H 4.841954 7.783647 9.947629 3.492719 7.266664 11 12 13 14 15 11 C 0.000000 12 C 2.543870 0.000000 13 C 2.523921 2.526671 0.000000 14 C 1.529560 3.901727 3.066715 0.000000 15 C 1.504672 2.906001 3.870870 2.485936 0.000000 16 C 3.155138 3.098727 1.395162 3.813748 4.486525 17 C 3.570150 3.635617 1.396268 3.628393 4.915681 18 C 3.672357 4.449465 5.905406 4.275535 2.218701 19 C 4.435400 4.400314 2.450308 4.832942 5.824476 20 C 4.744029 4.800395 2.441087 4.681718 6.168540 21 C 4.896001 2.530883 3.609366 6.111017 5.431184 22 C 3.910883 4.572171 6.187171 4.756632 2.436337 23 C 5.069419 5.082898 2.796012 5.174575 6.525903 24 C 4.938375 5.578166 7.044606 5.326064 3.582446 25 C 5.633986 3.474954 4.213256 6.560403 6.142925 26 C 6.168929 6.681389 8.326819 6.618368 4.728349 27 C 5.218491 5.875035 7.076572 5.348116 4.120495 28 C 7.360306 7.820111 9.434255 7.688728 5.975555 29 C 6.580832 7.140814 8.346367 6.621763 5.505623 30 C 7.542074 8.025990 9.447971 7.694788 6.305229 31 C 8.916219 9.351124 10.748355 8.999188 7.715384 32 H 1.094345 2.812416 2.633178 2.149665 2.107424 33 H 2.798720 1.093063 3.463435 4.149247 2.579234 34 H 2.762656 1.089942 2.830158 4.230673 3.124168 35 H 2.165229 4.184840 3.538048 1.091005 2.743651 36 H 2.170626 4.235053 2.692248 1.092993 3.440879 37 H 2.162962 4.699274 4.008229 1.093024 2.718656 38 H 3.220101 2.409750 2.726853 3.781456 3.746211 39 H 3.761676 3.869476 2.130357 3.645397 4.943411 40 H 5.145137 5.084985 3.426306 5.607718 6.464614 41 H 5.628734 5.708026 3.426366 5.390624 7.026731 42 H 5.086189 2.870272 3.919314 6.387117 5.615487 43 H 4.944854 5.449727 7.188861 5.796770 3.496189 44 H 6.481017 4.457956 5.010301 7.275129 6.979352 45 H 6.356887 6.824964 8.583345 6.941425 4.859582 46 H 4.564908 5.313046 6.246082 4.565362 3.712988 47 H 8.300101 8.703954 10.411045 8.672729 6.872186 48 H 7.043691 7.597658 8.606470 6.937664 6.136390 16 17 18 19 20 16 C 0.000000 17 C 2.371164 0.000000 18 C 6.640016 6.814183 0.000000 19 C 1.384608 2.782708 7.998567 0.000000 20 C 2.758185 1.391160 8.148922 2.424680 0.000000 21 C 3.744923 4.286729 6.825956 4.501718 4.968384 22 C 6.654503 7.289186 1.372949 8.007521 8.555820 23 C 2.367550 2.385251 8.644917 1.386534 1.385672 24 C 7.916809 7.796769 1.469651 9.266707 9.164685 25 C 4.876886 4.314935 7.252495 5.542313 5.040694 26 C 9.117646 9.144146 2.509722 10.483917 10.510689 27 C 8.132381 7.593555 2.481044 9.429660 8.960991 28 C 10.316624 10.141573 3.778461 11.674560 11.520247 29 C 9.453358 8.762248 3.760502 10.733648 10.119250 30 C 10.472571 9.975751 4.270745 11.793446 11.347985 31 C 11.819043 11.194533 5.699046 13.125218 12.556697 32 H 2.736602 3.855816 4.305656 3.967366 4.822489 33 H 4.135653 4.487447 3.628270 5.466245 5.742937 34 H 2.891714 4.124098 4.786675 4.167851 5.117864 35 H 4.548373 3.839317 4.089370 5.566563 4.988408 36 H 3.347517 3.002154 5.342177 4.128953 3.842132 37 H 4.527647 4.630256 4.294495 5.489161 5.573714 38 H 4.015108 2.893583 4.928935 5.068794 4.213191 39 H 3.351894 1.084165 6.606100 3.866811 2.148127 40 H 2.152429 3.866093 8.650430 1.083440 3.410865 41 H 3.842223 2.165453 8.917442 3.400441 1.084123 42 H 3.676538 4.782160 7.099010 4.361764 5.343622 43 H 7.573101 8.328605 2.219755 8.915425 9.581966 44 H 5.762678 4.862660 7.957042 6.323053 5.493199 45 H 9.230381 9.526650 2.744159 10.601335 10.869252 46 H 7.382271 6.647381 2.668628 8.632020 8.000000 47 H 11.241112 11.165353 4.653951 12.608909 12.543765 48 H 9.802173 8.854680 4.628093 11.026217 10.176448 21 22 23 24 25 21 C 0.000000 22 C 6.866228 0.000000 23 C 5.039924 8.844998 0.000000 24 C 7.828215 2.537108 9.800368 0.000000 25 C 2.089234 7.655002 5.589802 7.956229 0.000000 26 C 8.834323 3.023358 11.093654 1.402918 9.033174 27 C 8.042375 3.775559 9.770880 1.402356 7.823776 28 C 9.884333 4.406755 12.200179 2.424378 9.870928 29 C 9.180575 4.956899 11.005438 2.425249 8.772538 30 C 10.046092 5.215310 12.165381 2.801289 9.756182 31 C 11.277736 6.619984 13.436579 4.229608 10.839429 32 H 4.931686 4.210422 4.840806 5.685613 6.023546 33 H 3.201170 3.814630 6.125560 4.661559 3.870607 34 H 2.644212 4.596411 5.107897 6.056006 4.134316 35 H 6.395021 4.866186 5.723452 4.889983 6.515630 36 H 6.130290 5.780359 4.312160 6.390257 6.560661 37 H 6.992220 4.638144 5.929168 5.349652 7.579625 38 H 3.676377 5.657075 5.115673 5.626611 3.139017 39 H 4.674451 7.271928 3.372243 7.419484 4.259401 40 H 5.013038 8.508992 2.162144 9.982230 6.291159 41 H 5.753587 9.428289 2.144632 9.836681 5.506015 42 H 1.081204 6.933289 5.138135 8.215989 3.149023 43 H 7.602941 1.080623 9.816430 2.947148 8.461497 44 H 3.135000 8.474394 6.176256 8.520553 1.081465 45 H 8.948672 2.725315 11.330460 2.164993 9.372826 46 H 7.475753 4.041367 8.874546 2.146403 7.157445 47 H 10.714310 5.065873 13.185566 3.407463 10.759254 48 H 9.538587 5.899295 11.165642 3.408627 8.911957 26 27 28 29 30 26 C 0.000000 27 C 2.413969 0.000000 28 C 1.384386 2.787968 0.000000 29 C 2.789128 1.385303 2.426795 0.000000 30 C 2.411083 2.410244 1.402390 1.401188 0.000000 31 C 3.716422 3.716601 2.451632 2.451515 1.428320 32 H 6.806929 6.137050 8.074121 7.515982 8.388954 33 H 5.703756 5.020744 6.817462 6.255243 7.060357 34 H 7.054281 6.551984 8.283057 7.858476 8.643713 35 H 6.243704 4.654932 7.179715 5.843931 7.012886 36 H 7.698591 6.338615 8.753815 7.579664 8.706337 37 H 6.536010 5.505362 7.625213 6.758651 7.726526 38 H 6.924322 5.323684 7.787790 6.399535 7.563093 39 H 8.796258 7.037916 9.685840 8.114220 9.386676 40 H 11.141053 10.252668 12.380430 11.584103 12.588575 41 H 11.208925 9.501276 12.145291 10.581723 11.864349 42 H 9.155280 8.587195 10.285076 9.781150 10.575192 43 H 2.914657 4.322567 4.251089 5.322111 5.296589 44 H 9.595290 8.240994 10.321643 9.070232 10.084116 45 H 1.084894 3.404079 2.129756 3.873938 3.387472 46 H 3.392556 1.084081 3.871975 2.146763 3.396569 47 H 2.146252 3.872663 1.084702 3.409383 2.159055 48 H 3.873959 2.147898 3.409576 1.084839 2.157885 31 32 33 34 35 31 C 0.000000 32 H 9.788806 0.000000 33 H 8.380444 3.255957 0.000000 34 H 10.007731 2.600625 1.779380 0.000000 35 H 8.253197 3.058796 4.261865 4.741803 0.000000 36 H 9.983981 2.497309 4.714978 4.522498 1.776211 37 H 9.032946 2.474186 4.856001 4.871168 1.774248 38 H 8.733647 4.031665 2.595586 3.460998 3.485442 39 H 10.536803 4.315912 4.524858 4.583482 3.536612 40 H 13.947022 4.492369 6.144286 4.648213 6.436914 41 H 13.010014 5.802396 6.596072 6.118120 5.550256 42 H 11.852725 4.892391 3.584269 2.543305 6.828039 43 H 6.630591 5.142695 4.654396 5.377242 5.922622 44 H 11.071508 6.955035 4.764984 5.186532 7.110761 45 H 4.579434 6.841121 5.860242 7.037018 6.726166 46 H 4.595332 5.568587 4.585049 6.081244 3.766581 47 H 2.674610 8.952471 7.680454 9.102233 8.209244 48 H 2.674641 8.044253 6.778325 8.407581 6.044131 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.982715 4.816726 0.000000 39 H 3.161598 4.703182 2.407475 0.000000 40 H 4.931922 6.133690 6.047403 4.950161 0.000000 41 H 4.513871 6.281512 4.762321 2.499019 4.299175 42 H 6.394305 7.165781 4.506866 5.345072 4.652915 43 H 6.815662 5.598460 6.651708 8.332621 9.348887 44 H 7.244061 8.325807 3.662543 4.641068 7.106764 45 H 8.025315 6.778980 7.420698 9.290873 11.169814 46 H 5.486610 4.856263 4.462584 6.036724 9.506574 47 H 9.748893 8.555864 8.800035 10.736246 13.276962 48 H 7.811584 7.148036 6.518859 8.101602 11.933963 41 42 43 44 45 41 H 0.000000 42 H 6.218524 0.000000 43 H 10.473566 7.597347 0.000000 44 H 5.767796 4.166309 9.283199 0.000000 45 H 11.640186 9.147739 2.246673 10.016431 0.000000 46 H 8.492433 8.080563 4.795785 7.551301 4.296938 47 H 13.191147 11.068350 4.697905 11.215580 2.451920 48 H 10.533894 10.225460 6.345041 9.095448 4.958745 46 47 48 46 H 0.000000 47 H 4.956677 0.000000 48 H 2.479584 4.305195 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759920 0.0623431 0.0596397 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4521590385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= -0.000012 0.000033 -0.000025 Rot= 1.000000 0.000062 0.000002 -0.000002 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2097. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1629 993. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3517 231. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085496 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 -0.000000492 -0.000012481 -0.000017375 2 9 -0.000002163 -0.000000162 -0.000006414 3 9 -0.000015365 -0.000000878 -0.000004107 4 8 0.000000982 -0.000006096 -0.000010330 5 7 -0.000018107 0.000008658 0.000018348 6 7 0.000005462 -0.000006159 0.000001189 7 7 -0.000003916 -0.000001712 -0.000007176 8 7 -0.000002196 -0.000006535 -0.000007225 9 7 -0.000005894 0.000000881 0.000004271 10 6 0.000002850 -0.000011614 0.000016110 11 6 0.000000447 0.000009439 0.000000579 12 6 0.000003866 -0.000004907 -0.000012765 13 6 -0.000005359 0.000002262 -0.000016322 14 6 -0.000001309 0.000001407 -0.000004136 15 6 -0.000002637 0.000008546 0.000011443 16 6 0.000006735 -0.000003972 0.000016442 17 6 0.000004576 0.000004721 0.000005626 18 6 -0.000000272 -0.000004297 -0.000004890 19 6 -0.000012598 0.000000073 -0.000009092 20 6 -0.000011116 -0.000000563 -0.000000627 21 6 0.000013647 -0.000011677 0.000004362 22 6 -0.000000240 0.000005906 0.000004782 23 6 0.000026324 0.000005056 0.000007294 24 6 -0.000001564 -0.000003299 -0.000002380 25 6 0.000006802 0.000009718 0.000014368 26 6 0.000003662 0.000001271 -0.000004905 27 6 -0.000000702 0.000001644 0.000000340 28 6 -0.000008154 -0.000002820 0.000000246 29 6 0.000003058 0.000002214 0.000002409 30 6 0.000001308 0.000001675 0.000000288 31 6 0.000005520 0.000004122 -0.000008335 32 1 0.000005355 -0.000005866 -0.000002815 33 1 -0.000000924 0.000002428 0.000005081 34 1 -0.000001271 -0.000004152 0.000002924 35 1 -0.000001177 0.000000962 -0.000002288 36 1 -0.000001298 0.000001710 -0.000002663 37 1 0.000000097 0.000000043 -0.000005044 38 1 0.000003546 0.000010148 0.000003538 39 1 -0.000000043 0.000001994 0.000001087 40 1 0.000003134 -0.000001994 0.000001730 41 1 0.000000687 0.000003633 0.000000681 42 1 -0.000002560 0.000000119 0.000004682 43 1 -0.000000197 -0.000002547 -0.000002090 44 1 -0.000001374 0.000001091 0.000005283 45 1 0.000003771 -0.000001560 0.000001042 46 1 0.000000801 0.000001799 -0.000002531 47 1 0.000000391 -0.000001509 0.000001147 48 1 -0.000002089 0.000003282 -0.000001785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026324 RMS 0.000006578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015858 RMS 0.000003159 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= -1.14D-08 DEPred=-1.84D-08 R= 6.23D-01 Trust test= 6.23D-01 RLast= 4.29D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00029 0.00174 0.00229 0.00382 0.00536 Eigenvalues --- 0.00552 0.01006 0.01319 0.01371 0.01507 Eigenvalues --- 0.01801 0.01890 0.01927 0.02062 0.02073 Eigenvalues --- 0.02136 0.02145 0.02176 0.02180 0.02183 Eigenvalues --- 0.02184 0.02206 0.02213 0.02216 0.02239 Eigenvalues --- 0.02247 0.02270 0.02277 0.02287 0.02424 Eigenvalues --- 0.02488 0.02520 0.02860 0.03610 0.03911 Eigenvalues --- 0.04716 0.04919 0.04943 0.05496 0.05617 Eigenvalues --- 0.05698 0.05861 0.06056 0.06256 0.06771 Eigenvalues --- 0.06956 0.08105 0.09128 0.09371 0.12593 Eigenvalues --- 0.14478 0.15729 0.15948 0.15989 0.16001 Eigenvalues --- 0.16002 0.16002 0.16007 0.16013 0.16016 Eigenvalues --- 0.16063 0.16300 0.16468 0.16637 0.17056 Eigenvalues --- 0.17928 0.18493 0.20476 0.21956 0.22256 Eigenvalues --- 0.22669 0.23107 0.23462 0.23896 0.24065 Eigenvalues --- 0.24168 0.24701 0.24923 0.24955 0.25014 Eigenvalues --- 0.25135 0.25387 0.25958 0.26125 0.26652 Eigenvalues --- 0.27770 0.28856 0.29111 0.29646 0.31197 Eigenvalues --- 0.32007 0.33502 0.33950 0.34430 0.34473 Eigenvalues --- 0.34525 0.34679 0.34808 0.35081 0.35317 Eigenvalues --- 0.35406 0.35417 0.35457 0.35492 0.35525 Eigenvalues --- 0.35600 0.35759 0.35886 0.36227 0.36390 Eigenvalues --- 0.37020 0.41273 0.41954 0.42673 0.42876 Eigenvalues --- 0.43097 0.44097 0.45435 0.45954 0.46466 Eigenvalues --- 0.46770 0.47215 0.47486 0.47661 0.47773 Eigenvalues --- 0.48352 0.48908 0.49231 0.52384 0.52976 Eigenvalues --- 0.53401 0.56035 0.56985 0.57658 0.61483 Eigenvalues --- 0.64422 0.65615 1.27371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.42179333D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.13974 -0.78007 0.64033 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00247466 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000380 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 3.30145 -0.00001 -0.00005 0.00009 0.00004 3.30149 R2 3.23241 0.00000 -0.00000 -0.00002 -0.00002 3.23239 R3 2.55183 -0.00001 -0.00002 0.00003 0.00001 2.55184 R4 2.53081 0.00002 0.00001 0.00000 0.00001 2.53083 R5 2.65390 0.00001 0.00003 -0.00004 -0.00001 2.65389 R6 1.84543 0.00001 0.00001 -0.00001 -0.00001 1.84542 R7 2.55026 0.00001 0.00001 -0.00001 -0.00000 2.55026 R8 2.73654 0.00001 -0.00000 0.00001 0.00000 2.73654 R9 2.53384 -0.00001 -0.00001 -0.00000 -0.00001 2.53383 R10 2.45360 0.00000 0.00002 -0.00004 -0.00002 2.45358 R11 2.60126 -0.00000 0.00000 0.00002 0.00002 2.60128 R12 2.49967 -0.00000 0.00001 -0.00001 -0.00001 2.49966 R13 2.50117 0.00000 0.00001 -0.00001 -0.00000 2.50117 R14 2.55599 -0.00001 -0.00000 0.00001 0.00001 2.55600 R15 2.19711 -0.00001 0.00001 -0.00001 -0.00001 2.19711 R16 2.94789 -0.00000 -0.00002 0.00004 0.00002 2.94791 R17 2.92115 -0.00000 0.00001 -0.00003 -0.00002 2.92114 R18 2.89770 0.00000 0.00003 -0.00006 -0.00003 2.89766 R19 2.89045 0.00000 0.00002 -0.00004 -0.00002 2.89043 R20 2.84342 0.00000 0.00001 -0.00002 -0.00001 2.84341 R21 2.06801 -0.00000 -0.00001 0.00002 0.00001 2.06802 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05969 0.00000 -0.00000 0.00001 0.00001 2.05970 R24 2.63647 0.00001 0.00002 -0.00005 -0.00003 2.63645 R25 2.63856 -0.00000 -0.00001 0.00001 0.00001 2.63857 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 0.00001 0.00000 2.06552 R29 2.61653 0.00000 -0.00001 0.00004 0.00003 2.61656 R30 2.62891 0.00000 0.00001 -0.00002 -0.00001 2.62890 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59450 0.00000 0.00001 -0.00001 -0.00000 2.59449 R33 2.77724 0.00000 0.00002 -0.00003 -0.00001 2.77722 R34 2.62017 -0.00000 0.00001 -0.00004 -0.00003 2.62014 R35 2.04740 0.00000 0.00000 -0.00001 -0.00000 2.04740 R36 2.61854 -0.00000 -0.00001 0.00003 0.00001 2.61855 R37 2.04869 -0.00000 0.00000 -0.00001 -0.00000 2.04869 R38 2.04318 0.00000 -0.00000 0.00001 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65113 0.00000 0.00001 -0.00001 0.00000 2.65113 R41 2.65007 0.00000 0.00002 -0.00004 -0.00002 2.65005 R42 2.04367 0.00000 -0.00000 0.00000 0.00000 2.04367 R43 2.61611 -0.00001 -0.00001 0.00001 0.00000 2.61611 R44 2.05015 0.00000 -0.00001 0.00001 0.00001 2.05016 R45 2.61784 0.00000 -0.00001 0.00002 0.00001 2.61785 R46 2.04862 0.00000 -0.00001 0.00001 -0.00000 2.04861 R47 2.65013 0.00000 0.00001 -0.00003 -0.00002 2.65012 R48 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00001 -0.00001 -0.00001 2.64785 R50 2.05005 0.00000 0.00000 -0.00001 -0.00000 2.05004 R51 2.69913 0.00000 -0.00002 0.00003 0.00001 2.69915 A1 1.56371 0.00000 0.00001 -0.00002 -0.00001 1.56371 A2 1.86928 0.00000 -0.00002 0.00009 0.00007 1.86935 A3 2.09779 -0.00001 -0.00001 -0.00002 -0.00004 2.09776 A4 1.91095 0.00000 0.00001 0.00000 0.00001 1.91096 A5 2.27373 0.00000 -0.00000 0.00003 0.00003 2.27375 A6 1.95566 0.00000 -0.00001 0.00002 0.00001 1.95567 A7 1.79352 -0.00000 -0.00002 0.00002 0.00000 1.79352 A8 1.79144 0.00000 -0.00001 0.00002 0.00001 1.79145 A9 1.87367 -0.00001 -0.00000 -0.00001 -0.00001 1.87366 A10 1.90484 0.00000 0.00001 -0.00000 0.00001 1.90485 A11 1.93174 0.00000 -0.00000 0.00001 0.00000 1.93174 A12 1.91960 0.00001 -0.00003 0.00008 0.00005 1.91964 A13 1.90858 0.00000 0.00003 -0.00002 0.00001 1.90858 A14 1.92477 -0.00001 -0.00000 -0.00005 -0.00006 1.92471 A15 1.94174 -0.00001 0.00002 -0.00005 -0.00003 1.94171 A16 1.96967 0.00000 0.00001 -0.00002 -0.00001 1.96966 A17 1.85523 0.00000 -0.00002 0.00005 0.00003 1.85526 A18 1.92032 0.00001 0.00001 0.00001 0.00002 1.92034 A19 1.90051 -0.00000 -0.00001 -0.00001 -0.00002 1.90049 A20 1.87283 -0.00000 -0.00003 0.00003 0.00000 1.87283 A21 1.94429 0.00000 0.00001 -0.00002 -0.00001 1.94427 A22 1.89326 -0.00000 0.00001 -0.00006 -0.00006 1.89320 A23 1.87754 -0.00000 -0.00001 0.00002 0.00002 1.87756 A24 1.89612 0.00000 0.00000 0.00004 0.00005 1.89617 A25 1.94588 -0.00000 -0.00001 0.00001 0.00001 1.94588 A26 1.90582 -0.00000 -0.00001 -0.00000 -0.00001 1.90582 A27 2.14687 -0.00001 -0.00002 0.00001 -0.00001 2.14686 A28 2.10645 0.00001 0.00001 -0.00001 0.00000 2.10646 A29 2.02986 0.00000 0.00001 -0.00000 0.00000 2.02986 A30 1.92525 0.00000 0.00002 -0.00000 0.00002 1.92526 A31 1.93066 -0.00000 -0.00001 0.00002 0.00000 1.93066 A32 1.92003 0.00000 -0.00001 0.00002 0.00002 1.92005 A33 1.89955 -0.00000 -0.00001 0.00000 -0.00000 1.89955 A34 1.89642 -0.00000 0.00001 -0.00004 -0.00003 1.89639 A35 1.89118 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-0.00001 -0.00000 2.09508 A54 1.92685 -0.00000 0.00000 -0.00001 -0.00001 1.92684 A55 2.14384 0.00001 0.00001 -0.00002 -0.00000 2.14384 A56 2.21246 -0.00000 -0.00001 0.00003 0.00001 2.21247 A57 1.92233 -0.00000 -0.00001 0.00003 0.00002 1.92235 A58 2.10625 0.00000 -0.00002 -0.00000 -0.00002 2.10622 A59 2.25461 0.00000 0.00003 -0.00003 -0.00000 2.25461 A60 2.06897 -0.00000 -0.00001 0.00003 0.00002 2.06899 A61 2.08483 -0.00000 -0.00000 -0.00002 -0.00002 2.08481 A62 2.12938 0.00000 0.00001 -0.00001 0.00000 2.12938 A63 2.12515 0.00000 -0.00000 -0.00003 -0.00003 2.12513 A64 2.08549 -0.00000 0.00000 0.00005 0.00005 2.08554 A65 2.07254 -0.00000 -0.00000 -0.00002 -0.00003 2.07252 A66 2.00197 -0.00000 0.00001 -0.00002 -0.00001 2.00197 A67 2.12296 0.00000 -0.00002 0.00005 0.00003 2.12299 A68 2.15824 0.00000 0.00001 -0.00003 -0.00002 2.15822 A69 2.10954 0.00000 0.00000 0.00001 0.00002 2.10956 A70 2.10200 0.00000 0.00003 -0.00004 -0.00001 2.10199 A71 2.07164 -0.00000 -0.00003 0.00003 -0.00001 2.07163 A72 2.11036 0.00000 0.00001 0.00001 0.00001 2.11038 A73 2.07361 0.00000 0.00001 0.00003 0.00003 2.07364 A74 2.09921 -0.00000 -0.00001 -0.00003 -0.00004 2.09917 A75 2.09102 0.00000 -0.00000 0.00001 0.00001 2.09103 A76 2.09888 -0.00000 -0.00001 0.00000 -0.00001 2.09887 A77 2.09328 0.00000 0.00002 -0.00002 -0.00000 2.09328 A78 2.09018 0.00000 -0.00001 0.00002 0.00001 2.09019 A79 2.10005 -0.00000 -0.00001 0.00000 -0.00001 2.10004 A80 2.09295 0.00000 0.00002 -0.00002 -0.00000 2.09295 A81 2.09272 -0.00000 0.00001 -0.00003 -0.00002 2.09270 A82 2.09458 0.00000 -0.00000 0.00002 0.00002 2.09460 A83 2.09588 -0.00000 -0.00001 0.00001 0.00000 2.09589 A84 3.14156 -0.00000 0.00003 -0.00011 -0.00007 3.14148 A85 3.14162 -0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00687 0.00001 -0.00018 0.00057 0.00039 0.00725 D2 3.12422 0.00000 -0.00011 0.00040 0.00029 3.12451 D3 -0.00376 -0.00001 0.00020 -0.00055 -0.00036 -0.00412 D4 3.14036 -0.00000 0.00026 -0.00011 0.00015 3.14051 D5 -2.81086 0.00000 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0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D96 -3.14007 -0.00000 -0.00000 -0.00001 -0.00001 -3.14008 D97 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D98 -0.00228 -0.00000 -0.00000 0.00001 0.00001 -0.00228 D99 -0.00210 -0.00000 -0.00001 0.00002 0.00001 -0.00209 D100 3.13804 0.00000 -0.00000 0.00002 0.00002 3.13805 D101 -3.14089 0.00000 -0.00009 -0.00011 -0.00020 -3.14108 D102 0.00253 0.00000 -0.00023 -0.00019 -0.00041 0.00212 D103 0.00045 -0.00000 -0.00009 -0.00008 -0.00017 0.00028 D104 -3.13932 -0.00000 -0.00023 -0.00015 -0.00038 -3.13970 D105 3.14119 -0.00000 0.00007 0.00010 0.00018 3.14136 D106 0.00065 -0.00000 0.00006 0.00007 0.00012 0.00077 D107 -0.00015 0.00000 0.00007 0.00007 0.00015 -0.00001 D108 -3.14069 -0.00000 0.00006 0.00004 0.00009 -3.14059 D109 -0.00045 0.00000 0.00004 0.00003 0.00007 -0.00038 D110 -3.14111 -0.00000 -0.00002 -0.00001 -0.00003 -3.14114 D111 3.13934 0.00000 0.00018 0.00010 0.00028 3.13962 D112 -0.00131 0.00000 0.00012 0.00007 0.00018 -0.00113 D113 -0.00013 -0.00000 -0.00002 -0.00001 -0.00003 -0.00016 D114 -3.14133 -0.00000 -0.00003 -0.00004 -0.00008 -3.14141 D115 3.14039 0.00000 0.00000 0.00002 0.00002 3.14042 D116 -0.00081 0.00000 -0.00001 -0.00001 -0.00002 -0.00083 D117 0.00016 -0.00000 0.00002 0.00003 0.00005 0.00022 D118 -3.14125 -0.00000 -0.00002 0.00004 0.00002 -3.14122 D119 3.14082 0.00000 0.00008 0.00007 0.00015 3.14097 D120 -0.00059 0.00000 0.00005 0.00007 0.00012 -0.00047 D121 0.00012 -0.00000 -0.00003 -0.00004 -0.00007 0.00005 D122 3.14153 0.00000 0.00000 -0.00005 -0.00004 3.14149 D123 3.14133 0.00000 -0.00001 -0.00001 -0.00002 3.14130 D124 -0.00045 0.00000 0.00002 -0.00001 0.00001 -0.00044 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.016365 0.000006 NO RMS Displacement 0.002475 0.000004 NO Predicted change in Energy=-1.277191D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750610 -1.700816 2.561535 2 9 0 -3.564325 -1.136063 1.728224 3 9 0 -6.998455 -1.093565 -1.444243 4 8 0 -0.864797 0.296966 -1.249550 5 7 0 -2.136001 2.032080 0.742713 6 7 0 1.551036 -1.019932 0.227114 7 7 0 -1.833802 2.740389 -0.365543 8 7 0 -3.516281 3.729567 0.759380 9 7 0 8.659698 0.910352 -1.678430 10 6 0 -1.554956 -0.206682 -0.134967 11 6 0 -0.884049 -1.559872 0.255238 12 6 0 -1.434323 0.798973 1.032767 13 6 0 -3.029887 -0.450504 -0.476105 14 6 0 -0.801378 -2.504169 -0.945173 15 6 0 0.479730 -1.381442 0.865394 16 6 0 -3.962294 -0.899025 0.459780 17 6 0 -3.507663 -0.232201 -1.769802 18 6 0 2.650995 -0.965371 1.052934 19 6 0 -5.296890 -1.122666 0.166493 20 6 0 -4.838674 -0.442736 -2.115343 21 6 0 -3.140639 2.632316 1.397152 22 6 0 2.402116 -1.303604 2.360083 23 6 0 -5.712238 -0.884968 -1.134822 24 6 0 3.947848 -0.566690 0.488066 25 6 0 -2.691391 3.746085 -0.312419 26 6 0 5.111042 -0.519026 1.270938 27 6 0 4.033539 -0.222914 -0.868786 28 6 0 6.323153 -0.140184 0.719764 29 6 0 5.240788 0.157444 -1.431774 30 6 0 6.395022 0.201015 -0.638578 31 6 0 7.643430 0.592073 -1.211874 32 1 0 -1.525370 -2.011907 1.018108 33 1 0 -0.377173 1.030093 1.187054 34 1 0 -1.850496 0.392435 1.954457 35 1 0 -0.146548 -2.086337 -1.711268 36 1 0 -1.792336 -2.664962 -1.377361 37 1 0 -0.400892 -3.472027 -0.632814 38 1 0 -1.066511 1.250829 -1.305361 39 1 0 -2.801496 0.105611 -2.519884 40 1 0 -5.983948 -1.469742 0.928942 41 1 0 -5.197140 -0.270144 -3.123823 42 1 0 -3.553519 2.246006 2.318727 43 1 0 3.084702 -1.342980 3.196903 44 1 0 -2.712751 4.514206 -1.073405 45 1 0 5.076430 -0.781016 2.323157 46 1 0 3.135158 -0.258478 -1.474489 47 1 0 7.216459 -0.107198 1.334169 48 1 0 5.296062 0.421596 -2.482506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430803 0.000000 3 F 8.744313 4.675425 0.000000 4 O 4.596198 4.267102 6.292316 0.000000 5 N 5.057188 3.612267 6.180282 2.931842 0.000000 6 N 2.560040 5.332329 8.711639 3.122661 4.814028 7 N 5.913651 4.733439 6.521996 2.773221 1.349540 8 N 7.137449 4.961383 6.343823 4.780054 2.187901 9 N 9.346078 12.853787 15.787599 9.553858 11.120582 10 C 3.849570 2.893577 5.668548 1.404378 2.473861 11 C 2.830367 3.087585 6.363304 2.390106 3.834989 12 C 3.655134 2.960563 6.377840 2.405274 1.448115 13 C 5.008262 2.369531 4.135257 2.417549 2.906505 14 C 3.918040 4.080764 6.375158 2.818337 5.020731 15 C 1.747074 4.142350 7.832021 3.016255 4.302236 16 C 5.222232 1.350376 3.589069 3.734527 3.465079 17 C 6.249016 3.613358 3.610203 2.745072 3.649816 18 C 2.535393 6.254226 9.968159 4.388134 5.656525 19 C 6.530140 2.332587 2.343212 4.864563 4.502852 20 C 7.395677 4.108244 2.353425 4.133818 4.647326 21 C 5.939161 3.806547 6.069469 4.199803 1.340847 22 C 1.710507 6.002144 10.143360 5.124841 5.859794 23 C 7.489797 3.587981 1.339256 4.990773 4.982347 24 C 3.975908 7.635111 11.128026 5.189101 6.620550 25 C 7.055190 5.362985 6.576780 4.013861 2.087959 26 C 4.698472 8.709296 12.423455 6.536770 7.701091 27 C 4.972818 8.081203 11.081249 4.940542 6.763517 28 C 6.072967 9.988543 13.529860 7.465650 8.733645 29 C 6.289781 9.443980 12.303018 6.109897 7.915786 30 C 6.761440 10.323668 13.479995 7.286115 8.833976 31 C 8.185776 11.715136 14.740427 8.513427 10.076275 32 H 2.767494 2.329958 6.071342 3.302957 4.099091 33 H 3.258673 3.891405 7.434717 2.590810 2.072413 34 H 3.393523 2.307530 6.345142 3.353562 2.058706 35 H 4.382962 4.941085 6.928603 2.531640 5.190502 36 H 4.786548 3.888719 5.438515 3.106394 5.164788 37 H 3.829754 4.586778 7.059981 3.847191 5.932780 38 H 5.192977 4.597713 6.379924 0.976554 2.439010 39 H 6.457666 4.491111 4.495496 2.324041 3.846909 40 H 6.933472 2.569975 2.608206 5.837190 5.206163 41 H 8.351397 5.192134 2.596872 4.754335 5.442510 42 H 5.844816 3.433249 6.097562 4.874483 2.130479 43 H 2.445347 6.812444 11.102815 6.169190 6.683548 44 H 7.989628 6.363949 7.067664 4.607719 3.129197 45 H 4.428948 8.668486 12.652820 7.016015 7.901296 46 H 4.904681 7.477339 10.168009 4.044597 6.160176 47 H 6.771503 10.836935 14.517447 8.493860 9.612224 48 H 7.113938 9.932925 12.430964 6.284259 8.260222 6 7 8 9 10 6 N 0.000000 7 N 5.093956 0.000000 8 N 6.965541 2.252701 0.000000 9 N 7.608559 10.732486 12.733631 0.000000 10 C 3.231048 2.969199 4.487840 10.390824 0.000000 11 C 2.494387 4.447431 5.929669 10.046103 1.559968 12 C 3.587459 2.425685 3.605228 10.452381 1.545799 13 C 4.669435 3.409492 4.385886 11.829790 1.533377 14 C 3.018455 5.376547 7.009684 10.085068 2.550052 15 C 1.298379 4.884376 6.488587 8.867652 2.553573 16 C 5.519562 4.296157 4.659673 12.929056 2.574556 17 C 5.495329 3.689179 4.700259 12.221230 2.546841 18 C 1.376540 5.988166 7.756540 6.861721 4.435847 19 C 6.848965 5.215288 5.202524 14.224038 3.864191 20 C 6.829982 4.714163 5.236494 13.573054 3.841928 21 C 6.059680 2.196951 1.323564 12.315532 3.594674 22 C 2.313950 6.459560 7.932370 7.769719 4.804887 23 C 7.391092 5.364445 5.450153 14.493835 4.329293 24 C 2.453208 6.715125 8.616534 5.392299 5.549652 25 C 6.403452 1.322764 1.352579 11.779414 4.116714 26 C 3.743543 7.844279 9.630314 4.830616 6.819800 27 C 2.828260 6.592428 8.675991 4.831269 5.636492 28 C 4.877475 8.718458 10.573127 3.509189 7.924620 29 C 4.213359 7.606463 9.708114 3.509509 6.927946 30 C 5.069944 8.616062 10.613147 2.590987 7.976340 31 C 6.464249 9.754459 11.758778 1.162659 9.295593 32 H 3.327756 4.959227 6.082367 10.933733 2.142264 33 H 2.973563 2.730831 4.162219 9.481054 2.159751 34 H 4.068036 3.300843 3.916567 11.132399 2.193621 35 H 2.788608 5.287257 7.161281 9.302214 2.828683 36 H 4.056920 5.499392 6.958998 11.050725 2.764604 37 H 3.249965 6.381127 7.969116 10.118936 3.498885 38 H 3.788982 1.921140 4.050762 9.739315 1.932030 39 H 5.268528 3.538315 4.939388 11.520184 2.709099 40 H 7.580955 6.051826 5.757686 15.063188 4.726859 41 H 7.571581 5.289939 5.822563 13.981942 4.711984 42 H 6.410747 3.226011 2.152651 12.919904 4.003816 43 H 3.357996 7.318238 8.674401 7.741251 5.823998 44 H 7.106189 2.102391 2.149516 11.945142 4.950549 45 H 4.108391 8.208576 9.829824 5.631451 7.095599 46 H 2.446367 5.908767 8.070708 5.650513 4.877928 47 H 5.844285 9.638724 11.412400 3.492005 8.894155 48 H 4.842031 7.790590 9.955395 3.492774 7.269259 11 12 13 14 15 11 C 0.000000 12 C 2.543915 0.000000 13 C 2.523922 2.526601 0.000000 14 C 1.529548 3.901745 3.066565 0.000000 15 C 1.504666 2.906170 3.870876 2.485942 0.000000 16 C 3.155020 3.098733 1.395147 3.813368 4.486517 17 C 3.570273 3.635444 1.396273 3.628475 4.915722 18 C 3.672367 4.450072 5.905545 4.275419 2.218710 19 C 4.435334 4.400290 2.450314 4.832595 5.824497 20 C 4.744123 4.800212 2.441080 4.681726 6.168580 21 C 4.895978 2.530896 3.609035 6.110818 5.431399 22 C 3.910873 4.571746 6.186954 4.756937 2.436334 23 C 5.069436 5.082781 2.796011 5.174392 6.525935 24 C 4.938405 5.579382 7.044992 5.325706 3.582463 25 C 5.633995 3.474940 4.213398 6.560351 6.142865 26 C 6.168964 6.680992 8.326559 6.618811 4.728349 27 C 5.218578 5.878578 7.077993 5.346624 4.120574 28 C 7.360370 7.820385 9.434286 7.688913 5.975577 29 C 6.580943 7.144413 8.347872 6.620328 5.505709 30 C 7.542181 8.028051 9.448798 7.694166 6.305298 31 C 8.916344 9.353439 10.749327 8.998480 7.715466 32 H 1.094349 2.812392 2.633292 2.149642 2.107423 33 H 2.798771 1.093063 3.463402 4.149379 2.579389 34 H 2.762765 1.089947 2.830042 4.230699 3.124525 35 H 2.165229 4.184866 3.537686 1.091003 2.743772 36 H 2.170619 4.235061 2.692141 1.092995 3.440880 37 H 2.162964 4.699318 4.008214 1.093026 2.718579 38 H 3.220062 2.409627 2.727095 3.781540 3.745916 39 H 3.761880 3.869269 2.130366 3.645701 4.943468 40 H 5.144995 5.084972 3.426293 5.607261 6.464594 41 H 5.628873 5.707805 3.426357 5.390743 7.026784 42 H 5.086134 2.870294 3.918729 6.386821 5.615839 43 H 4.944837 5.449132 7.188581 5.797135 3.496182 44 H 6.481039 4.457947 5.010557 7.275121 6.979223 45 H 6.356903 6.822857 8.582394 6.942613 4.859551 46 H 4.565042 5.318336 6.248314 4.562853 3.713139 47 H 8.300156 8.703334 10.410695 8.673326 6.872188 48 H 7.043808 7.602476 8.608579 6.935581 6.136484 16 17 18 19 20 16 C 0.000000 17 C 2.371155 0.000000 18 C 6.640168 6.814282 0.000000 19 C 1.384622 2.782714 7.998711 0.000000 20 C 2.758169 1.391155 8.149003 2.424674 0.000000 21 C 3.744883 4.285995 6.826775 4.501536 4.967583 22 C 6.654364 7.288988 1.372946 8.007451 8.555675 23 C 2.367542 2.385258 8.645022 1.386519 1.385679 24 C 7.917171 7.797083 1.469644 9.267022 9.164937 25 C 4.877348 4.314744 7.252799 5.542808 5.040593 26 C 9.117446 9.143875 2.509698 10.483760 10.510450 27 C 8.133607 7.594844 2.481064 9.430708 8.962053 28 C 10.316679 10.141566 3.778450 11.674621 11.520232 29 C 9.454672 8.763646 3.760521 10.734794 10.120427 30 C 10.473322 9.976498 4.270762 11.794112 11.348620 31 C 11.819926 11.195428 5.699070 13.126009 12.557468 32 H 2.736575 3.856071 4.305632 3.967412 4.822738 33 H 4.135640 4.487355 3.629003 5.466217 5.742825 34 H 2.891646 4.123890 4.787463 4.167730 5.117615 35 H 4.547866 3.839056 4.089452 5.566028 4.988061 36 H 3.346990 3.002447 5.342109 4.128446 3.842276 37 H 4.527437 4.630469 4.294076 5.489005 5.573903 38 H 4.015365 2.893840 4.928787 5.069117 4.213484 39 H 3.351886 1.084164 6.606186 3.866817 2.148122 40 H 2.152421 3.866098 8.650549 1.083438 3.410874 41 H 3.842205 2.165443 8.917503 3.400430 1.084121 42 H 3.676139 4.781180 7.100082 4.361124 5.342465 43 H 7.572918 8.328341 2.219751 8.915324 9.581768 44 H 5.763253 4.862636 7.957189 6.323721 5.493310 45 H 9.229553 9.525764 2.744120 10.600646 10.868487 46 H 7.384141 6.649435 2.668704 8.633602 8.001665 47 H 11.240822 11.164993 4.653926 12.608670 12.543442 48 H 9.803992 8.856691 4.628110 11.027809 10.178151 21 22 23 24 25 21 C 0.000000 22 C 6.865918 0.000000 23 C 5.039375 8.844906 0.000000 24 C 7.829861 2.537081 9.800630 0.000000 25 C 2.089243 7.654113 5.590037 7.957406 0.000000 26 C 8.833863 3.023257 11.093467 1.402919 9.031952 27 C 8.047089 3.775583 9.771861 1.402345 7.828613 28 C 9.884785 4.406668 12.200198 2.424389 9.870689 29 C 9.185648 4.956904 11.006525 2.425252 8.777856 30 C 10.049092 5.215280 12.165993 2.801313 9.758935 31 C 11.281213 6.619958 13.437317 4.229640 10.842755 32 H 4.931691 4.210432 4.840968 5.685570 6.023651 33 H 3.201250 3.813998 6.125479 4.663058 3.870483 34 H 2.644262 4.596280 5.107686 6.057312 4.134343 35 H 6.394727 4.866647 5.722979 4.889833 6.515378 36 H 6.130008 5.780589 4.311942 6.390013 6.560787 37 H 6.992137 4.638572 5.929189 5.348729 7.579590 38 H 3.676151 5.656145 5.116004 5.627038 3.138864 39 H 4.673588 7.271695 3.372249 7.419798 4.258882 40 H 5.013033 8.508927 2.162153 9.982508 6.291801 41 H 5.752624 9.428147 2.144635 9.836894 5.505712 42 H 1.081206 6.933327 5.137127 8.217852 3.149037 43 H 7.602430 1.080621 9.816301 2.947108 8.460329 44 H 3.135004 8.473348 6.176713 8.521578 1.081465 45 H 8.945867 2.725146 11.329775 2.164993 9.369095 46 H 7.482556 4.041483 8.876052 2.146411 7.164887 47 H 10.713468 5.065746 13.185297 3.407469 10.757534 48 H 9.545520 5.899315 11.167186 3.408620 8.919692 26 27 28 29 30 26 C 0.000000 27 C 2.413941 0.000000 28 C 1.384387 2.787950 0.000000 29 C 2.789103 1.385308 2.426770 0.000000 30 C 2.411081 2.410252 1.402382 1.401183 0.000000 31 C 3.716435 3.716615 2.451644 2.451519 1.428327 32 H 6.806951 6.136964 8.074135 7.515910 8.388935 33 H 5.703272 5.025026 6.817791 6.259494 7.062785 34 H 7.054146 6.555244 8.283519 7.861812 8.645753 35 H 6.244379 4.653520 7.180143 5.842607 7.012473 36 H 7.699036 6.337434 8.754062 7.578507 8.705886 37 H 6.536506 5.502418 7.625184 6.755735 7.725006 38 H 6.923284 5.326634 7.787373 6.402616 7.564468 39 H 8.795952 7.039302 9.685812 8.115726 9.387458 40 H 11.140899 10.253607 12.380478 11.585138 12.589180 41 H 11.208679 9.502256 12.145254 10.582826 11.864934 42 H 9.155211 8.591813 10.285875 9.786122 10.578332 43 H 2.914498 4.322576 4.250941 5.322089 5.296513 44 H 9.593806 8.245885 10.321161 9.075714 10.086835 45 H 1.084897 3.404056 2.129754 3.873916 3.387468 46 H 3.392547 1.084080 3.871957 2.146740 3.396556 47 H 2.146248 3.872645 1.084702 3.409362 2.159047 48 H 3.873932 2.147895 3.409552 1.084836 2.157879 31 32 33 34 35 31 C 0.000000 32 H 9.788791 0.000000 33 H 8.383126 3.255865 0.000000 34 H 10.010003 2.600638 1.779381 0.000000 35 H 8.252698 3.058788 4.262111 4.741865 0.000000 36 H 9.983454 2.497203 4.715118 4.522396 1.776209 37 H 9.031243 2.474257 4.856086 4.871283 1.774229 38 H 8.735318 4.031688 2.595389 3.460908 3.485365 39 H 10.537743 4.316222 4.524754 4.583273 3.536559 40 H 13.947746 4.492307 6.144243 4.648097 6.436314 41 H 13.010735 5.802691 6.595935 6.117839 5.549987 42 H 11.856319 4.892322 3.584453 2.543364 6.827701 43 H 6.630517 5.142700 4.653551 5.376943 5.923149 44 H 11.074872 6.955175 4.764835 5.186562 7.110516 45 H 4.579444 6.841199 5.857698 7.035285 6.727551 46 H 4.595315 5.568490 4.591372 6.085894 3.763871 47 H 2.674625 8.952507 7.679735 9.101872 8.210088 48 H 2.674641 8.044139 6.783918 8.411943 6.042064 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.983143 4.816715 0.000000 39 H 3.162252 4.703554 2.407648 0.000000 40 H 4.931247 6.133412 6.047711 4.950165 0.000000 41 H 4.514197 6.281813 4.762590 2.499008 4.299186 42 H 6.393781 7.165651 4.506617 5.344061 4.652448 43 H 6.815939 5.599013 6.650623 8.332310 9.348804 44 H 7.244309 8.325787 3.662450 4.640678 7.107584 45 H 8.026396 6.780883 7.418238 9.289934 11.169161 46 H 5.484596 4.851698 4.467733 6.038980 9.507983 47 H 9.749510 8.556585 8.798804 10.735849 13.276728 48 H 7.809839 7.144016 6.523468 8.103808 11.935400 41 42 43 44 45 41 H 0.000000 42 H 6.217222 0.000000 43 H 10.473369 7.597235 0.000000 44 H 5.767704 4.166316 9.281844 0.000000 45 H 11.639451 9.145430 2.246379 10.012360 0.000000 46 H 8.493976 8.086985 4.795894 7.558930 4.296941 47 H 13.190818 11.067943 4.697697 11.213519 2.451908 48 H 10.535516 10.232077 6.345040 9.103632 4.958721 46 47 48 46 H 0.000000 47 H 4.956659 0.000000 48 H 2.479537 4.305178 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760329 0.0623261 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 3094.4106442933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= 0.000018 -0.000164 -0.000020 Rot= 1.000000 -0.000018 -0.000008 0.000016 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3013 260. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085496 A.U. after 7 cycles NFock= 7 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 -0.000011268 0.000019311 -0.000015514 2 9 -0.000005147 0.000000454 -0.000008724 3 9 -0.000010295 -0.000000643 -0.000001548 4 8 0.000012624 -0.000011658 -0.000010529 5 7 -0.000012347 0.000002623 0.000018175 6 7 0.000009627 0.000013117 -0.000000552 7 7 0.000004642 0.000003168 -0.000005011 8 7 0.000010434 0.000006070 0.000001819 9 7 -0.000001922 0.000002356 -0.000001131 10 6 0.000002595 -0.000010284 0.000016753 11 6 -0.000001004 0.000001875 0.000001155 12 6 0.000007051 0.000000023 -0.000005153 13 6 -0.000008060 0.000004445 -0.000026298 14 6 -0.000000303 -0.000004441 -0.000009610 15 6 0.000000266 -0.000020832 0.000015655 16 6 -0.000005328 -0.000008260 0.000023495 17 6 0.000004943 0.000003759 0.000007218 18 6 -0.000013159 0.000004601 -0.000004526 19 6 0.000002030 0.000000303 0.000002868 20 6 -0.000014007 -0.000001226 0.000001759 21 6 0.000003583 -0.000016484 -0.000002032 22 6 0.000009670 -0.000018644 0.000002400 23 6 0.000019837 0.000007451 -0.000006207 24 6 0.000002247 0.000000459 0.000002435 25 6 -0.000013806 0.000001738 0.000011172 26 6 0.000006532 0.000000902 -0.000000833 27 6 0.000000250 0.000004879 -0.000012508 28 6 -0.000006602 -0.000003985 0.000008948 29 6 -0.000000217 0.000000464 0.000002224 30 6 0.000002326 0.000003494 -0.000009838 31 6 -0.000002068 0.000001264 0.000003555 32 1 0.000007046 -0.000000959 -0.000003525 33 1 -0.000000120 0.000000196 0.000005804 34 1 -0.000001016 -0.000003368 -0.000000482 35 1 -0.000000705 0.000001449 -0.000002556 36 1 0.000000452 0.000002963 -0.000001840 37 1 -0.000001900 0.000001763 -0.000003621 38 1 -0.000002089 0.000011753 0.000002930 39 1 0.000000894 0.000001702 0.000001504 40 1 0.000000120 -0.000002408 0.000000479 41 1 -0.000000254 0.000003351 -0.000000591 42 1 -0.000001844 0.000001461 0.000003354 43 1 0.000000719 -0.000006369 -0.000002529 44 1 0.000000826 0.000000124 0.000004773 45 1 0.000005125 -0.000001651 -0.000001418 46 1 0.000001751 0.000001986 -0.000000102 47 1 0.000000521 -0.000001769 0.000001308 48 1 -0.000002652 0.000003477 -0.000003105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026298 RMS 0.000007490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016056 RMS 0.000003913 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= -2.24D-09 DEPred=-1.28D-08 R= 1.75D-01 Trust test= 1.75D-01 RLast= 6.72D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00028 0.00180 0.00257 0.00385 0.00535 Eigenvalues --- 0.00551 0.01007 0.01335 0.01369 0.01508 Eigenvalues --- 0.01801 0.01887 0.01917 0.02063 0.02074 Eigenvalues --- 0.02136 0.02145 0.02173 0.02176 0.02183 Eigenvalues --- 0.02183 0.02203 0.02213 0.02217 0.02239 Eigenvalues --- 0.02247 0.02270 0.02277 0.02287 0.02437 Eigenvalues --- 0.02490 0.02521 0.02873 0.03895 0.04325 Eigenvalues --- 0.04754 0.04926 0.05020 0.05489 0.05618 Eigenvalues --- 0.05700 0.05843 0.06039 0.06259 0.06786 Eigenvalues --- 0.07000 0.08114 0.09125 0.09364 0.12519 Eigenvalues --- 0.14655 0.15747 0.15850 0.15982 0.16000 Eigenvalues --- 0.16002 0.16002 0.16008 0.16010 0.16016 Eigenvalues --- 0.16070 0.16286 0.16446 0.16642 0.17020 Eigenvalues --- 0.17975 0.18548 0.19865 0.21994 0.22309 Eigenvalues --- 0.22679 0.23199 0.23467 0.23627 0.24091 Eigenvalues --- 0.24187 0.24614 0.24953 0.24970 0.25016 Eigenvalues --- 0.25116 0.25336 0.25907 0.26183 0.26620 Eigenvalues --- 0.27846 0.28805 0.29229 0.29656 0.31231 Eigenvalues --- 0.32031 0.33563 0.34001 0.34430 0.34472 Eigenvalues --- 0.34526 0.34717 0.34812 0.35052 0.35295 Eigenvalues --- 0.35406 0.35418 0.35451 0.35492 0.35521 Eigenvalues --- 0.35596 0.35747 0.35871 0.36249 0.36332 Eigenvalues --- 0.37149 0.41273 0.41961 0.42697 0.42928 Eigenvalues --- 0.43045 0.44176 0.45433 0.45975 0.46481 Eigenvalues --- 0.46803 0.47190 0.47614 0.47670 0.47798 Eigenvalues --- 0.48296 0.48912 0.49264 0.52487 0.53225 Eigenvalues --- 0.53384 0.56493 0.56823 0.58208 0.61733 Eigenvalues --- 0.64483 0.65944 1.27135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.10203174D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.87411 -0.33351 0.45940 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00058055 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30149 -0.00002 -0.00003 -0.00004 -0.00007 3.30142 R2 3.23239 0.00000 0.00001 -0.00000 0.00000 3.23239 R3 2.55184 -0.00001 -0.00001 -0.00002 -0.00003 2.55182 R4 2.53083 0.00001 -0.00000 0.00003 0.00002 2.53085 R5 2.65389 0.00001 0.00001 0.00002 0.00003 2.65392 R6 1.84542 0.00001 0.00000 0.00001 0.00002 1.84544 R7 2.55026 0.00001 0.00000 0.00001 0.00001 2.55027 R8 2.73654 0.00001 -0.00000 0.00002 0.00002 2.73656 R9 2.53383 -0.00001 0.00000 -0.00002 -0.00002 2.53382 R10 2.45358 0.00001 0.00001 0.00000 0.00002 2.45360 R11 2.60128 -0.00001 -0.00001 -0.00000 -0.00001 2.60127 R12 2.49966 0.00000 0.00001 -0.00000 0.00000 2.49967 R13 2.50117 0.00000 0.00000 0.00001 0.00001 2.50119 R14 2.55600 -0.00001 -0.00001 -0.00001 -0.00001 2.55599 R15 2.19711 -0.00000 0.00000 -0.00000 0.00000 2.19711 R16 2.94791 -0.00000 -0.00001 -0.00002 -0.00003 2.94788 R17 2.92114 0.00000 0.00001 -0.00001 -0.00000 2.92114 R18 2.89766 0.00001 0.00002 0.00001 0.00003 2.89769 R19 2.89043 0.00001 0.00001 0.00000 0.00002 2.89044 R20 2.84341 0.00000 0.00001 0.00000 0.00001 2.84342 R21 2.06802 -0.00001 -0.00001 -0.00000 -0.00001 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 2.63645 0.00002 0.00002 0.00001 0.00003 2.63647 R25 2.63857 -0.00001 -0.00001 -0.00001 -0.00002 2.63856 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 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R29 2.61656 -0.00000 -0.00001 0.00001 -0.00001 2.61655 R30 2.62890 0.00001 0.00001 0.00001 0.00002 2.62892 R31 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59449 0.00000 0.00000 0.00001 0.00001 2.59450 R33 2.77722 0.00001 0.00001 0.00000 0.00002 2.77724 R34 2.62014 0.00000 0.00002 -0.00001 0.00001 2.62015 R35 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61855 -0.00001 -0.00001 -0.00001 -0.00002 2.61854 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 2.65113 0.00001 0.00001 0.00001 0.00001 2.65114 R41 2.65005 0.00001 0.00001 -0.00000 0.00001 2.65006 R42 2.04367 -0.00000 -0.00000 0.00000 0.00000 2.04367 R43 2.61611 -0.00001 -0.00000 -0.00001 -0.00001 2.61610 R44 2.05016 -0.00000 -0.00000 0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 -0.00001 0.00000 -0.00000 2.61785 R46 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R47 2.65012 0.00001 0.00001 0.00000 0.00001 2.65013 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64785 0.00000 0.00000 -0.00001 -0.00000 2.64785 R50 2.05004 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69915 -0.00000 -0.00001 0.00000 -0.00001 2.69914 A1 1.56371 0.00000 0.00001 0.00001 0.00002 1.56372 A2 1.86935 -0.00000 -0.00004 -0.00000 -0.00004 1.86931 A3 2.09776 0.00000 0.00001 -0.00001 0.00000 2.09776 A4 1.91096 -0.00000 0.00000 -0.00000 -0.00000 1.91096 A5 2.27375 0.00000 -0.00001 0.00002 0.00000 2.27376 A6 1.95567 -0.00000 -0.00001 0.00001 -0.00000 1.95567 A7 1.79352 -0.00000 -0.00001 0.00001 -0.00000 1.79352 A8 1.79145 0.00000 -0.00001 0.00001 0.00000 1.79145 A9 1.87366 -0.00001 0.00001 -0.00003 -0.00002 1.87364 A10 1.90485 0.00001 -0.00001 0.00002 0.00001 1.90486 A11 1.93174 0.00000 -0.00001 0.00000 -0.00000 1.93174 A12 1.91964 0.00000 -0.00002 0.00002 0.00000 1.91964 A13 1.90858 0.00001 0.00000 0.00003 0.00003 1.90862 A14 1.92471 -0.00001 0.00002 -0.00004 -0.00002 1.92470 A15 1.94171 -0.00000 0.00002 -0.00002 -0.00000 1.94171 A16 1.96966 -0.00000 0.00002 -0.00001 0.00001 1.96967 A17 1.85526 0.00000 -0.00002 0.00004 0.00002 1.85528 A18 1.92034 0.00001 -0.00001 0.00004 0.00003 1.92037 A19 1.90049 -0.00000 0.00000 -0.00003 -0.00002 1.90047 A20 1.87283 -0.00000 -0.00001 -0.00002 -0.00003 1.87279 A21 1.94427 0.00001 -0.00000 0.00002 0.00002 1.94430 A22 1.89320 -0.00000 0.00003 -0.00001 0.00002 1.89322 A23 1.87756 -0.00000 -0.00001 -0.00001 -0.00002 1.87753 A24 1.89617 0.00000 -0.00002 0.00005 0.00003 1.89620 A25 1.94588 -0.00000 -0.00000 -0.00003 -0.00003 1.94585 A26 1.90582 0.00000 0.00000 -0.00001 -0.00001 1.90581 A27 2.14686 -0.00000 -0.00000 -0.00002 -0.00003 2.14684 A28 2.10646 0.00000 0.00000 0.00001 0.00001 2.10647 A29 2.02986 0.00000 0.00000 0.00001 0.00001 2.02987 A30 1.92526 0.00000 0.00000 0.00001 0.00001 1.92528 A31 1.93066 -0.00000 -0.00001 -0.00001 -0.00002 1.93064 A32 1.92005 -0.00000 -0.00001 0.00001 -0.00000 1.92005 A33 1.89955 0.00000 -0.00000 -0.00000 -0.00001 1.89954 A34 1.89639 0.00000 0.00002 -0.00000 0.00001 1.89641 A35 1.89118 0.00000 0.00000 -0.00000 -0.00000 1.89118 A36 1.98257 0.00000 0.00001 -0.00000 0.00001 1.98257 A37 2.10894 -0.00000 -0.00001 -0.00001 -0.00002 2.10891 A38 2.19140 0.00000 0.00000 0.00002 0.00002 2.19142 A39 2.08241 0.00001 0.00000 0.00001 0.00001 2.08242 A40 2.04280 -0.00000 0.00000 0.00000 0.00001 2.04281 A41 2.15797 -0.00000 -0.00001 -0.00001 -0.00002 2.15795 A42 2.13396 0.00000 0.00000 -0.00000 0.00000 2.13396 A43 2.05654 -0.00000 -0.00000 0.00001 0.00000 2.05654 A44 2.09266 0.00000 -0.00000 -0.00000 -0.00000 2.09266 A45 2.00045 0.00000 0.00001 -0.00001 -0.00000 2.00045 A46 2.07749 -0.00000 -0.00001 -0.00002 -0.00003 2.07746 A47 2.20524 0.00000 -0.00000 0.00003 0.00003 2.20527 A48 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11054 -0.00000 0.00002 -0.00002 -0.00000 2.11054 A50 2.12403 0.00000 -0.00002 0.00002 0.00000 2.12403 A51 2.06656 -0.00000 -0.00001 -0.00001 -0.00001 2.06655 A52 2.12154 0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09508 0.00000 0.00000 0.00001 0.00002 2.09510 A54 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A55 2.14384 0.00000 0.00000 0.00002 0.00003 2.14387 A56 2.21247 -0.00000 -0.00001 -0.00002 -0.00003 2.21245 A57 1.92235 -0.00000 -0.00001 -0.00001 -0.00002 1.92234 A58 2.10622 0.00000 -0.00000 -0.00001 -0.00001 2.10621 A59 2.25461 0.00000 0.00001 0.00002 0.00003 2.25464 A60 2.06899 -0.00000 -0.00001 -0.00001 -0.00002 2.06897 A61 2.08481 -0.00000 0.00001 -0.00001 -0.00000 2.08481 A62 2.12938 0.00001 0.00000 0.00002 0.00002 2.12940 A63 2.12513 0.00000 0.00001 0.00003 0.00004 2.12517 A64 2.08554 -0.00000 -0.00001 -0.00002 -0.00003 2.08551 A65 2.07252 -0.00000 0.00000 -0.00002 -0.00001 2.07251 A66 2.00197 0.00000 0.00001 -0.00001 -0.00000 2.00196 A67 2.12299 -0.00000 -0.00002 0.00001 -0.00001 2.12298 A68 2.15822 0.00000 0.00001 0.00000 0.00001 2.15823 A69 2.10956 -0.00000 -0.00000 0.00000 -0.00000 2.10956 A70 2.10199 0.00001 0.00001 0.00003 0.00005 2.10204 A71 2.07163 -0.00000 -0.00001 -0.00004 -0.00005 2.07158 A72 2.11038 -0.00000 -0.00000 0.00001 0.00001 2.11039 A73 2.07364 0.00000 -0.00001 -0.00000 -0.00001 2.07363 A74 2.09917 -0.00000 0.00001 -0.00001 -0.00000 2.09917 A75 2.09103 0.00000 -0.00000 0.00001 0.00001 2.09104 A76 2.09887 -0.00000 -0.00000 -0.00002 -0.00002 2.09886 A77 2.09328 0.00000 0.00000 0.00000 0.00001 2.09329 A78 2.09019 -0.00000 -0.00001 0.00000 -0.00000 2.09019 A79 2.10004 -0.00000 -0.00000 -0.00001 -0.00001 2.10003 A80 2.09295 0.00000 0.00001 0.00001 0.00002 2.09297 A81 2.09270 0.00000 0.00001 -0.00001 -0.00000 2.09270 A82 2.09460 -0.00000 -0.00001 0.00001 0.00001 2.09460 A83 2.09589 -0.00000 -0.00000 0.00000 -0.00000 2.09589 A84 3.14148 0.00000 0.00005 -0.00002 0.00002 3.14151 A85 3.14162 0.00000 0.00001 -0.00000 0.00000 3.14163 D1 0.00725 -0.00001 0.00008 -0.00032 -0.00025 0.00700 D2 3.12451 -0.00001 0.00000 -0.00012 -0.00012 3.12439 D3 -0.00412 0.00001 -0.00006 0.00033 0.00026 -0.00385 D4 3.14051 0.00000 0.00003 0.00012 0.00015 3.14066 D5 -2.81043 0.00000 -0.00021 0.00007 -0.00014 -2.81057 D6 -0.73038 0.00000 -0.00023 0.00008 -0.00015 -0.73053 D7 1.39093 -0.00000 -0.00021 0.00005 -0.00017 1.39077 D8 3.10516 0.00000 0.00002 0.00009 0.00011 3.10528 D9 0.00012 0.00000 0.00004 -0.00005 -0.00001 0.00011 D10 -0.98500 -0.00000 0.00014 0.00006 0.00020 -0.98480 D11 1.10121 0.00000 0.00014 0.00012 0.00026 1.10147 D12 -3.12252 0.00000 0.00015 0.00009 0.00024 -3.12228 D13 2.11143 -0.00000 0.00012 0.00023 0.00035 2.11178 D14 -2.08555 0.00000 0.00012 0.00029 0.00041 -2.08514 D15 -0.02610 0.00000 0.00013 0.00026 0.00039 -0.02571 D16 -0.00527 -0.00000 -0.00002 -0.00001 -0.00003 -0.00530 D17 -3.13953 0.00000 0.00000 0.00003 0.00003 -3.13950 D18 -3.10545 -0.00000 -0.00000 -0.00017 -0.00017 -3.10562 D19 0.04347 0.00000 0.00002 -0.00013 -0.00011 0.04336 D20 -0.00820 0.00001 -0.00007 0.00022 0.00016 -0.00805 D21 -3.12411 0.00000 0.00001 0.00001 0.00002 -3.12409 D22 0.00501 0.00000 0.00002 0.00004 0.00005 0.00506 D23 -3.13751 -0.00000 0.00004 -0.00004 0.00000 -3.13750 D24 0.00511 0.00000 -0.00005 0.00010 0.00005 0.00516 D25 -3.14133 -0.00000 0.00000 -0.00000 0.00000 -3.14132 D26 0.00777 0.00000 -0.00001 0.00007 0.00006 0.00783 D27 -3.14151 -0.00000 -0.00003 0.00002 -0.00001 -3.14151 D28 -0.00815 -0.00000 0.00004 -0.00011 -0.00007 -0.00822 D29 3.13839 -0.00000 -0.00001 -0.00001 -0.00002 3.13837 D30 -0.92394 -0.00000 0.00006 0.00005 0.00011 -0.92383 D31 1.24448 0.00000 0.00008 0.00007 0.00015 1.24463 D32 -2.99043 -0.00000 0.00006 0.00006 0.00013 -2.99030 D33 -2.99446 -0.00000 0.00008 0.00003 0.00011 -2.99435 D34 -0.82604 0.00000 0.00009 0.00006 0.00015 -0.82589 D35 1.22224 -0.00000 0.00008 0.00005 0.00013 1.22236 D36 1.17268 -0.00000 0.00006 0.00005 0.00011 1.17279 D37 -2.94209 0.00000 0.00007 0.00007 0.00015 -2.94194 D38 -0.89381 0.00000 0.00006 0.00007 0.00013 -0.89369 D39 1.16669 0.00000 0.00009 -0.00003 0.00006 1.16675 D40 -0.91775 0.00000 0.00007 -0.00006 0.00001 -0.91774 D41 -3.01880 0.00000 0.00008 -0.00006 0.00002 -3.01877 D42 -3.06525 -0.00000 0.00009 -0.00005 0.00004 -3.06521 D43 1.13350 -0.00000 0.00007 -0.00008 -0.00001 1.13349 D44 -0.96755 -0.00000 0.00007 -0.00007 0.00000 -0.96755 D45 -0.95888 0.00000 0.00009 -0.00002 0.00007 -0.95881 D46 -3.04333 0.00000 0.00007 -0.00005 0.00002 -3.04331 D47 1.13881 0.00000 0.00008 -0.00004 0.00003 1.13884 D48 -3.09560 -0.00000 0.00011 -0.00001 0.00010 -3.09550 D49 0.05009 -0.00000 0.00011 -0.00007 0.00004 0.05013 D50 1.12695 0.00000 0.00010 0.00001 0.00010 1.12706 D51 -2.01055 0.00000 0.00010 -0.00005 0.00005 -2.01050 D52 -0.98602 0.00000 0.00011 -0.00001 0.00009 -0.98593 D53 2.15966 0.00000 0.00011 -0.00007 0.00004 2.15970 D54 1.12670 -0.00000 0.00015 -0.00003 0.00013 1.12682 D55 -0.97588 -0.00000 0.00016 -0.00003 0.00014 -0.97575 D56 -3.06466 -0.00000 0.00017 -0.00002 0.00015 -3.06451 D57 -1.06935 0.00000 0.00013 -0.00003 0.00010 -1.06925 D58 3.11125 0.00000 0.00013 -0.00002 0.00011 3.11136 D59 1.02248 0.00000 0.00014 -0.00002 0.00012 1.02260 D60 -3.11742 0.00000 0.00014 -0.00001 0.00014 -3.11729 D61 1.06318 0.00000 0.00015 -0.00000 0.00015 1.06333 D62 -1.02559 0.00000 0.00016 0.00000 0.00016 -1.02543 D63 1.91773 -0.00000 0.00049 -0.00013 0.00037 1.91810 D64 -1.25128 0.00000 0.00041 0.00010 0.00052 -1.25076 D65 -2.18536 -0.00000 0.00052 -0.00013 0.00039 -2.18497 D66 0.92882 0.00000 0.00044 0.00010 0.00054 0.92936 D67 -0.12016 -0.00000 0.00051 -0.00015 0.00036 -0.11980 D68 2.99401 0.00000 0.00043 0.00007 0.00051 2.99452 D69 -0.00168 -0.00000 -0.00001 -0.00004 -0.00005 -0.00173 D70 3.14084 -0.00000 -0.00000 -0.00006 -0.00006 3.14078 D71 3.13599 0.00000 -0.00001 0.00001 0.00000 3.13599 D72 -0.00468 0.00000 -0.00001 0.00000 -0.00001 -0.00469 D73 -3.14157 0.00000 0.00000 0.00005 0.00005 -3.14152 D74 0.00833 0.00000 0.00000 0.00006 0.00006 0.00839 D75 0.00385 -0.00000 0.00001 -0.00001 0.00000 0.00385 D76 -3.12943 -0.00000 0.00001 0.00000 0.00001 -3.12943 D77 -3.13859 -0.00000 0.00001 -0.00001 -0.00000 -3.13860 D78 0.00303 -0.00000 0.00000 -0.00001 -0.00001 0.00302 D79 0.00209 0.00000 0.00000 0.00000 0.00001 0.00210 D80 -3.13947 0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00056 0.00000 -0.00000 0.00001 0.00001 -0.00055 D82 -3.14087 0.00000 0.00000 -0.00000 0.00000 -3.14087 D83 3.13255 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 0.00001 -0.00001 -0.00000 -0.00776 D85 0.00053 -0.00001 0.00004 -0.00028 -0.00024 0.00029 D86 3.13876 -0.00000 -0.00006 -0.00005 -0.00011 3.13865 D87 -3.14006 -0.00001 0.00001 -0.00020 -0.00019 -3.14024 D88 -0.00183 0.00000 -0.00009 0.00003 -0.00006 -0.00189 D89 -3.11778 0.00000 -0.00048 -0.00003 -0.00051 -3.11829 D90 0.02404 0.00000 -0.00047 -0.00001 -0.00048 0.02356 D91 0.02277 -0.00000 -0.00045 -0.00011 -0.00057 0.02220 D92 -3.11860 -0.00000 -0.00044 -0.00009 -0.00053 -3.11913 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 0.00008 -0.00000 0.00000 0.00001 0.00001 0.00009 D96 -3.14008 -0.00000 0.00001 0.00001 0.00001 -3.14007 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 -0.00209 -0.00000 -0.00000 -0.00000 -0.00001 -0.00210 D100 3.13805 -0.00000 -0.00001 0.00000 -0.00001 3.13805 D101 -3.14108 0.00000 -0.00001 0.00001 0.00000 -3.14108 D102 0.00212 0.00000 -0.00005 0.00002 -0.00003 0.00209 D103 0.00028 0.00000 -0.00002 -0.00001 -0.00003 0.00025 D104 -3.13970 0.00000 -0.00007 -0.00000 -0.00007 -3.13977 D105 3.14136 -0.00000 0.00000 -0.00001 -0.00001 3.14135 D106 0.00077 -0.00000 -0.00000 -0.00001 -0.00001 0.00076 D107 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 D108 -3.14059 -0.00000 0.00001 0.00001 0.00002 -3.14057 D109 -0.00038 -0.00000 0.00002 0.00001 0.00002 -0.00036 D110 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D111 3.13962 -0.00000 0.00006 0.00000 0.00006 3.13968 D112 -0.00113 -0.00000 0.00004 -0.00000 0.00003 -0.00110 D113 -0.00016 -0.00000 -0.00000 -0.00000 -0.00001 -0.00016 D114 -3.14141 0.00000 -0.00000 0.00000 -0.00000 -3.14141 D115 3.14042 -0.00000 0.00000 -0.00001 -0.00000 3.14041 D116 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 -0.00000 -0.00001 0.00021 D118 -3.14122 -0.00000 -0.00002 -0.00001 -0.00003 -3.14125 D119 3.14097 -0.00000 0.00002 -0.00000 0.00002 3.14099 D120 -0.00047 -0.00000 0.00000 -0.00001 -0.00001 -0.00047 D121 0.00005 0.00000 -0.00001 0.00000 -0.00000 0.00005 D122 3.14149 0.00000 0.00001 0.00001 0.00002 3.14151 D123 3.14130 -0.00000 -0.00000 -0.00000 -0.00001 3.14129 D124 -0.00044 0.00000 0.00001 0.00000 0.00002 -0.00043 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002870 0.000006 NO RMS Displacement 0.000581 0.000004 NO Predicted change in Energy=-1.540011D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750536 -1.701801 2.561290 2 9 0 -3.564242 -1.135648 1.728371 3 9 0 -6.998731 -1.092846 -1.443692 4 8 0 -0.864730 0.296428 -1.249896 5 7 0 -2.135532 2.031955 0.742380 6 7 0 1.550930 -1.020042 0.227137 7 7 0 -1.833563 2.740021 -0.366102 8 7 0 -3.515322 3.729836 0.759325 9 7 0 8.659207 0.911777 -1.678055 10 6 0 -1.554872 -0.206983 -0.135174 11 6 0 -0.884132 -1.560217 0.255097 12 6 0 -1.433964 0.798776 1.032441 13 6 0 -3.029896 -0.450576 -0.476141 14 6 0 -0.801589 -2.504594 -0.945270 15 6 0 0.479658 -1.381927 0.865281 16 6 0 -3.962299 -0.898729 0.459947 17 6 0 -3.507766 -0.232375 -1.769810 18 6 0 2.650895 -0.965771 1.052956 19 6 0 -5.296978 -1.122094 0.166845 20 6 0 -4.838873 -0.442654 -2.115168 21 6 0 -3.139756 2.632552 1.397103 22 6 0 2.402079 -1.304682 2.359948 23 6 0 -5.712413 -0.884507 -1.134466 24 6 0 3.947695 -0.566722 0.488201 25 6 0 -2.690874 3.745948 -0.312810 26 6 0 5.110840 -0.518714 1.271137 27 6 0 4.033364 -0.222888 -0.868643 28 6 0 6.322864 -0.139522 0.720025 29 6 0 5.240529 0.157829 -1.431567 30 6 0 6.394710 0.201720 -0.638314 31 6 0 7.643024 0.593174 -1.211534 32 1 0 -1.525492 -2.012155 1.017987 33 1 0 -0.376769 1.029766 1.186621 34 1 0 -1.850104 0.392366 1.954203 35 1 0 -0.146619 -2.086954 -1.711349 36 1 0 -1.792560 -2.665169 -1.377509 37 1 0 -0.401361 -3.472532 -0.632834 38 1 0 -1.066424 1.250296 -1.305844 39 1 0 -2.801606 0.105141 -2.520033 40 1 0 -5.984035 -1.468884 0.929426 41 1 0 -5.197411 -0.270147 -3.123637 42 1 0 -3.552391 2.246529 2.318908 43 1 0 3.084679 -1.344499 3.196732 44 1 0 -2.712312 4.513954 -1.073911 45 1 0 5.076296 -0.780665 2.323367 46 1 0 3.135024 -0.258697 -1.474390 47 1 0 7.216120 -0.106276 1.334490 48 1 0 5.295763 0.422017 -2.482295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430755 0.000000 3 F 8.744246 4.675418 0.000000 4 O 4.596427 4.267116 6.292346 0.000000 5 N 5.057545 3.612077 6.180129 2.931921 0.000000 6 N 2.560019 5.332171 8.711697 3.122520 4.813540 7 N 5.914134 4.733168 6.521582 2.773243 1.349546 8 N 7.137738 4.961287 6.343949 4.780261 2.187899 9 N 9.346118 12.853342 15.787479 9.553395 11.119339 10 C 3.849715 2.893576 5.668560 1.404395 2.473886 11 C 2.830320 3.087683 6.363383 2.390087 3.834991 12 C 3.655449 2.960472 6.377782 2.405295 1.448124 13 C 5.008315 2.369541 4.135253 2.417572 2.906483 14 C 3.917849 4.081007 6.375423 2.818246 5.020742 15 C 1.747039 4.142306 7.832064 3.016327 4.302199 16 C 5.222201 1.350363 3.589073 3.734555 3.464932 17 C 6.249062 3.613359 3.610208 2.745102 3.649839 18 C 2.535385 6.254036 9.968184 4.388154 5.656210 19 C 6.530073 2.332578 2.343213 4.864585 4.502666 20 C 7.395689 4.108250 2.353426 4.133855 4.647293 21 C 5.939387 3.806476 6.069629 4.199980 1.340837 22 C 1.710508 6.002037 10.143361 5.125092 5.859999 23 C 7.489746 3.587973 1.339269 4.990788 4.982206 24 C 3.975919 7.634847 11.128039 5.188973 6.619924 25 C 7.055616 5.362757 6.576508 4.013990 2.087966 26 C 4.698557 8.709001 12.423430 6.536627 7.700351 27 C 4.972785 8.080918 11.081274 4.940280 6.762766 28 C 6.073040 9.988187 13.529796 7.465396 8.732713 29 C 6.289767 9.443637 12.303001 6.109533 7.914839 30 C 6.761476 10.323297 13.479940 7.285771 8.832956 31 C 8.185811 11.714720 14.740338 8.513014 10.075120 32 H 2.767383 2.330109 6.071353 3.302947 4.099138 33 H 3.259140 3.891335 7.434676 2.590851 2.072434 34 H 3.393732 2.307400 6.345069 3.353568 2.058698 35 H 4.382770 4.941336 6.929021 2.531627 5.190566 36 H 4.786393 3.889059 5.438823 3.106157 5.164740 37 H 3.829463 4.586952 7.060148 3.847147 5.932786 38 H 5.193356 4.597639 6.379779 0.976563 2.439100 39 H 6.457754 4.491114 4.495503 2.324075 3.847026 40 H 6.933374 2.569973 2.608199 5.837213 5.205942 41 H 8.351413 5.192140 2.596884 4.754371 5.442506 42 H 5.844933 3.433365 6.098020 4.874708 2.130486 43 H 2.445338 6.812331 11.102793 6.169520 6.683928 44 H 7.990094 6.363691 7.067272 4.607825 3.129202 45 H 4.429142 8.668271 12.652844 7.015991 7.900685 46 H 4.904595 7.477090 10.168074 4.044328 6.159539 47 H 6.771596 10.836556 14.517355 8.493607 9.611245 48 H 7.113891 9.932558 12.430932 6.283808 8.259212 6 7 8 9 10 6 N 0.000000 7 N 5.093604 0.000000 8 N 6.965018 2.252695 0.000000 9 N 7.608501 10.731352 12.731906 0.000000 10 C 3.230842 2.969146 4.487987 10.390358 0.000000 11 C 2.494413 4.447399 5.929761 10.046052 1.559951 12 C 3.586949 2.425703 3.605240 10.451395 1.545799 13 C 4.669353 3.409286 4.386098 11.829444 1.533392 14 C 3.018738 5.376467 7.009858 10.085397 2.550041 15 C 1.298388 4.884439 6.488544 8.867619 2.553569 16 C 5.519475 4.295856 4.659724 12.928705 2.574565 17 C 5.495327 3.688969 4.700606 12.220996 2.546856 18 C 1.376535 5.988070 7.756106 6.861736 4.435752 19 C 6.848933 5.214903 5.202552 14.223761 3.864194 20 C 6.830033 4.713868 5.236809 13.572905 3.841950 21 C 6.059109 2.196949 1.323571 12.313944 3.594814 22 C 2.313949 6.460003 7.932465 7.769801 4.805002 23 C 7.391108 5.364053 5.450303 14.493640 4.329292 24 C 2.453189 6.714710 8.615715 5.392307 5.549438 25 C 6.403054 1.322766 1.352571 11.777978 4.116760 26 C 3.743558 7.843764 9.629267 4.830626 6.819575 27 C 2.828192 6.591829 8.675078 4.831256 5.636189 28 C 4.877459 8.717725 10.571820 3.509205 7.924307 29 C 4.213291 7.605637 9.706913 3.509495 6.927569 30 C 5.069903 8.615193 10.611773 2.590983 7.975967 31 C 6.464198 9.753431 11.757195 1.162660 9.295166 32 H 3.327778 4.959212 6.082498 10.933715 2.142262 33 H 2.972936 2.730965 4.162147 9.479935 2.159772 34 H 4.067516 3.300844 3.916553 11.131429 2.193598 35 H 2.788852 5.287264 7.161525 9.302476 2.828745 36 H 4.057124 5.499155 6.959171 11.050987 2.764520 37 H 3.250492 6.381079 7.969251 10.119711 3.498867 38 H 3.788800 1.921171 4.050944 9.738637 1.932023 39 H 5.268543 3.538237 4.939837 11.519975 2.709118 40 H 7.580921 6.051421 5.757618 15.062903 4.726864 41 H 7.571666 5.289668 5.822944 13.981864 4.712005 42 H 6.410139 3.226017 2.152643 12.918220 4.004038 43 H 3.357999 7.318893 8.674666 7.741427 5.824172 44 H 7.105847 2.102387 2.149516 11.943706 4.950569 45 H 4.108490 8.208205 9.828873 5.631429 7.095486 46 H 2.446261 5.908254 8.070005 5.650495 4.877633 47 H 5.844278 9.637955 11.410978 3.492042 8.893838 48 H 4.841934 7.789653 9.954144 3.492768 7.268825 11 12 13 14 15 11 C 0.000000 12 C 2.543901 0.000000 13 C 2.523949 2.526598 0.000000 14 C 1.529556 3.901730 3.066663 0.000000 15 C 1.504671 2.906090 3.870891 2.485975 0.000000 16 C 3.155098 3.098669 1.395162 3.813597 4.486508 17 C 3.570276 3.635456 1.396263 3.628531 4.915763 18 C 3.672378 4.449733 5.905502 4.275574 2.218711 19 C 4.435420 4.400213 2.450312 4.832869 5.824504 20 C 4.744163 4.800208 2.441080 4.681871 6.168637 21 C 4.896053 2.530897 3.609265 6.110975 5.431302 22 C 3.910867 4.571875 6.187023 4.756864 2.436329 23 C 5.069494 5.082721 2.795994 5.174618 6.525960 24 C 4.938413 5.578803 7.044872 5.325964 3.582461 25 C 5.634024 3.474960 4.213362 6.560387 6.142904 26 C 6.169015 6.680360 8.326415 6.619139 4.728393 27 C 5.218526 5.877891 7.077821 5.346852 4.120521 28 C 7.360388 7.819615 9.434070 7.689253 5.975594 29 C 6.580881 7.143599 8.347630 6.620587 5.505656 30 C 7.542157 8.027206 9.448544 7.694484 6.305281 31 C 8.916305 9.352508 10.749020 8.998809 7.715439 32 H 1.094345 2.812458 2.633283 2.149630 2.107400 33 H 2.798780 1.093064 3.463419 4.149354 2.579339 34 H 2.762724 1.089948 2.830023 4.230686 3.124365 35 H 2.165245 4.184863 3.537903 1.091003 2.743776 36 H 2.170614 4.235017 2.692190 1.092995 3.440900 37 H 2.162969 4.699307 4.008237 1.093025 2.718671 38 H 3.220055 2.409675 2.727012 3.781448 3.746031 39 H 3.761844 3.869321 2.130359 3.645636 4.943522 40 H 5.145102 5.084883 3.426297 5.607577 6.464596 41 H 5.628899 5.707812 3.426355 5.390852 7.026851 42 H 5.086280 2.870317 3.919142 6.387092 5.615705 43 H 4.944817 5.449396 7.188680 5.796990 3.496170 44 H 6.481054 4.457963 5.010463 7.275124 6.979294 45 H 6.357054 6.822361 8.582339 6.943015 4.859693 46 H 4.564942 5.317716 6.248164 4.562997 3.713041 47 H 8.300187 8.702546 10.410464 8.673690 6.872217 48 H 7.043697 7.601614 8.608290 6.935791 6.136394 16 17 18 19 20 16 C 0.000000 17 C 2.371170 0.000000 18 C 6.640067 6.814322 0.000000 19 C 1.384618 2.782717 7.998645 0.000000 20 C 2.758189 1.391164 8.149067 2.424682 0.000000 21 C 3.744968 4.286325 6.826274 4.501612 4.967891 22 C 6.654330 7.289102 1.372953 8.007404 8.555767 23 C 2.367542 2.385248 8.645018 1.386523 1.385670 24 C 7.917009 7.797070 1.469652 9.266913 9.164972 25 C 4.877160 4.314767 7.252594 5.542533 5.040514 26 C 9.117252 9.143834 2.509739 10.483615 10.510454 27 C 8.133421 7.594790 2.481056 9.430593 8.962071 28 C 10.316424 10.141459 3.778476 11.674424 11.520182 29 C 9.454427 8.763523 3.760523 10.734625 10.120388 30 C 10.473051 9.976359 4.270781 11.793910 11.348555 31 C 11.819609 11.195237 5.699085 13.125766 12.557359 32 H 2.736632 3.856013 4.305619 3.967462 4.822705 33 H 4.135598 4.487386 3.628607 5.466159 5.742840 34 H 2.891556 4.123884 4.787043 4.167634 5.117595 35 H 4.548167 3.839296 4.089562 5.566396 4.988391 36 H 3.347286 3.002385 5.342229 4.128808 3.842361 37 H 4.527572 4.630452 4.294416 5.489181 5.573957 38 H 4.015273 2.893740 4.928829 5.068987 4.213367 39 H 3.351901 1.084164 6.606275 3.866820 2.148128 40 H 2.152418 3.866101 8.650457 1.083439 3.410879 41 H 3.842225 2.165450 8.917608 3.400441 1.084121 42 H 3.676467 4.781692 7.099456 4.361488 5.343012 43 H 7.572886 8.328487 2.219771 8.915259 9.581873 44 H 5.763013 4.862578 7.957069 6.323370 5.493127 45 H 9.229435 9.525799 2.744226 10.600564 10.868552 46 H 7.383989 6.649408 2.668672 8.633525 8.001717 47 H 11.240545 11.164869 4.653952 12.608445 12.543371 48 H 9.803716 8.856522 4.628096 11.027618 10.178079 21 22 23 24 25 21 C 0.000000 22 C 6.865917 0.000000 23 C 5.039554 8.844911 0.000000 24 C 7.829012 2.537114 9.800598 0.000000 25 C 2.089246 7.654454 5.589805 7.956843 0.000000 26 C 8.832818 3.023349 11.093400 1.402925 9.031222 27 C 8.046167 3.775602 9.771825 1.402351 7.827898 28 C 9.883522 4.406756 12.200083 2.424390 9.869706 29 C 9.184488 4.956947 11.006438 2.425264 8.776866 30 C 10.047781 5.215354 12.165873 2.801325 9.757835 31 C 11.279735 6.620034 13.437157 4.229647 10.841455 32 H 4.931823 4.210367 4.840966 5.685572 6.023693 33 H 3.201144 3.814229 6.125437 4.662355 3.870532 34 H 2.644238 4.596266 5.107613 6.056689 4.134338 35 H 6.394927 4.866546 5.723350 4.890044 6.515511 36 H 6.130193 5.780529 4.312200 6.390218 6.560714 37 H 6.992246 4.638491 5.929316 5.349275 7.579627 38 H 3.676311 5.656541 5.115854 5.626859 3.138986 39 H 4.673982 7.271874 3.372239 7.419834 4.259057 40 H 5.013025 8.508834 2.162158 9.982376 6.291465 41 H 5.752973 9.428267 2.144636 9.836986 5.505678 42 H 1.081206 6.933145 5.137594 8.216883 3.149033 43 H 7.602578 1.080618 9.816298 2.947181 8.460883 44 H 3.135011 8.473777 6.176378 8.521101 1.081465 45 H 8.944917 2.725320 11.329767 2.165027 9.368489 46 H 7.481823 4.041465 8.876053 2.146411 7.164324 47 H 10.712109 5.065839 13.185156 3.407465 10.756475 48 H 9.544327 5.899340 11.167075 3.408627 8.918607 26 27 28 29 30 26 C 0.000000 27 C 2.413944 0.000000 28 C 1.384382 2.787943 0.000000 29 C 2.789111 1.385307 2.426771 0.000000 30 C 2.411088 2.410248 1.402388 1.401182 0.000000 31 C 3.716437 3.716608 2.451650 2.451515 1.428323 32 H 6.807007 6.136916 8.074170 7.515863 8.388931 33 H 5.702524 5.024195 6.816893 6.258532 7.061797 34 H 7.053466 6.554555 8.282723 7.861013 8.644908 35 H 6.244635 4.653724 7.180409 5.842832 7.012732 36 H 7.699320 6.337592 8.754350 7.578693 8.706139 37 H 6.537163 5.502961 7.625902 6.756362 7.725719 38 H 6.923064 5.326280 7.786997 6.402105 7.563969 39 H 8.795962 7.039283 9.685751 8.115631 9.387354 40 H 11.140728 10.253480 12.380259 11.584961 12.588965 41 H 11.208740 9.502339 12.145268 10.582857 11.864938 42 H 9.154013 8.590820 10.284470 9.784896 10.576919 43 H 2.914647 4.322649 4.251104 5.322202 5.296666 44 H 9.593159 8.245238 10.320244 9.074768 10.085780 45 H 1.084896 3.404078 2.129718 3.873922 3.387454 46 H 3.392547 1.084079 3.871949 2.146737 3.396551 47 H 2.146235 3.872638 1.084702 3.409367 2.159058 48 H 3.873941 2.147888 3.409563 1.084838 2.157889 31 32 33 34 35 31 C 0.000000 32 H 9.788779 0.000000 33 H 8.382055 3.255962 0.000000 34 H 10.009080 2.600691 1.779375 0.000000 35 H 8.252965 3.058784 4.262059 4.741852 0.000000 36 H 9.983717 2.497229 4.715059 4.522404 1.776206 37 H 9.031999 2.474183 4.856101 4.871248 1.774237 38 H 8.734712 4.031690 2.595504 3.460940 3.485357 39 H 10.537583 4.316131 4.524826 4.583300 3.536694 40 H 13.947492 4.492392 6.144170 4.647989 6.436702 41 H 13.010697 5.802640 6.595960 6.117830 5.550302 42 H 11.854743 4.892556 3.584294 2.543366 6.827982 43 H 6.630679 5.142604 4.653956 5.377049 5.922988 44 H 11.073592 6.955190 4.764906 5.186556 7.110632 45 H 4.579416 6.841359 5.857113 7.034721 6.727864 46 H 4.595307 5.568390 4.590622 6.085280 3.764020 47 H 2.674643 8.952560 7.678830 9.101049 8.210368 48 H 2.674653 8.044046 6.782914 8.411111 6.042251 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.982873 4.816675 0.000000 39 H 3.161985 4.703450 2.407590 0.000000 40 H 4.931684 6.133637 6.047584 4.950169 0.000000 41 H 4.514211 6.281836 4.762475 2.499012 4.299194 42 H 6.394160 7.165852 4.506811 5.344583 4.652724 43 H 6.815814 5.598802 6.651151 8.332539 9.348675 44 H 7.244164 8.325803 3.662540 4.640783 7.107171 45 H 8.026769 6.781592 7.418153 9.290022 11.169048 46 H 5.484667 4.852110 4.467397 6.038983 9.507898 47 H 9.749830 8.557340 8.798420 10.735775 13.276478 48 H 7.809967 7.144595 6.522844 8.103654 11.935207 41 42 43 44 45 41 H 0.000000 42 H 6.217801 0.000000 43 H 10.473506 7.597155 0.000000 44 H 5.767557 4.166314 9.282509 0.000000 45 H 11.639568 9.144297 2.246601 10.011838 0.000000 46 H 8.494093 8.086210 4.795924 7.558434 4.296970 47 H 13.190811 11.066418 4.697866 11.212523 2.451841 48 H 10.535516 10.230847 6.345141 9.102568 4.958729 46 47 48 46 H 0.000000 47 H 4.956651 0.000000 48 H 2.479523 4.305196 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760213 0.0623319 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 3094.4243888929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= -0.000008 0.000036 0.000024 Rot= 1.000000 -0.000025 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2407 765. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 6 cycles NFock= 6 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 -0.000003420 -0.000005020 -0.000008127 2 9 -0.000001888 -0.000001985 -0.000002273 3 9 -0.000002283 0.000000669 -0.000000223 4 8 0.000001839 -0.000003196 -0.000003767 5 7 -0.000004108 -0.000000768 0.000008643 6 7 0.000002448 0.000000485 -0.000002131 7 7 0.000002569 -0.000001249 -0.000002395 8 7 0.000000105 -0.000002981 0.000001782 9 7 -0.000001958 0.000002377 -0.000000049 10 6 0.000003137 -0.000001994 0.000005463 11 6 0.000000574 -0.000000007 0.000000346 12 6 0.000001616 0.000001258 -0.000002390 13 6 -0.000003944 0.000001447 -0.000010305 14 6 0.000000226 -0.000002307 -0.000005901 15 6 -0.000000717 0.000000517 0.000006074 16 6 -0.000003013 -0.000003749 0.000007102 17 6 0.000000584 0.000002413 0.000001617 18 6 -0.000005381 -0.000004247 -0.000002980 19 6 0.000002109 -0.000000159 0.000001735 20 6 -0.000004576 0.000000710 0.000001626 21 6 0.000002329 -0.000002178 0.000002306 22 6 0.000005188 0.000001036 0.000001322 23 6 0.000004982 0.000003368 -0.000003938 24 6 0.000003278 -0.000000063 0.000001417 25 6 -0.000002479 0.000002774 0.000012436 26 6 0.000001683 -0.000001210 -0.000000731 27 6 0.000000086 0.000002967 -0.000007436 28 6 -0.000002632 -0.000001504 0.000001937 29 6 -0.000001363 0.000001261 0.000001693 30 6 0.000001201 0.000002297 -0.000003925 31 6 0.000000168 0.000001280 0.000000911 32 1 0.000002905 -0.000001140 -0.000002441 33 1 -0.000000317 -0.000000364 0.000002367 34 1 0.000000039 -0.000002553 0.000000229 35 1 -0.000000164 0.000002265 -0.000002054 36 1 0.000000366 0.000002260 -0.000002050 37 1 -0.000000821 0.000001098 -0.000003829 38 1 -0.000000003 0.000004961 0.000002812 39 1 0.000000937 0.000002453 0.000001755 40 1 -0.000000010 -0.000001902 -0.000000321 41 1 -0.000000774 0.000003196 0.000000038 42 1 -0.000000943 -0.000001096 0.000003161 43 1 0.000003279 -0.000002727 -0.000002355 44 1 -0.000000118 0.000000356 0.000005270 45 1 -0.000001756 -0.000003274 -0.000000429 46 1 0.000001346 0.000002073 -0.000000336 47 1 0.000000871 -0.000001110 -0.000000134 48 1 -0.000001199 0.000003256 -0.000001519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012436 RMS 0.000003033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008323 RMS 0.000001673 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= -1.54D-08 DEPred=-1.54D-08 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.95D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00204 0.00278 0.00392 0.00527 Eigenvalues --- 0.00549 0.01007 0.01327 0.01379 0.01504 Eigenvalues --- 0.01804 0.01892 0.01925 0.02063 0.02074 Eigenvalues --- 0.02136 0.02145 0.02164 0.02176 0.02183 Eigenvalues --- 0.02184 0.02204 0.02213 0.02217 0.02238 Eigenvalues --- 0.02247 0.02269 0.02276 0.02288 0.02456 Eigenvalues --- 0.02488 0.02521 0.02890 0.03891 0.04557 Eigenvalues --- 0.04822 0.04926 0.04944 0.05467 0.05617 Eigenvalues --- 0.05697 0.05879 0.06018 0.06286 0.06764 Eigenvalues --- 0.07034 0.08114 0.09174 0.09343 0.12377 Eigenvalues --- 0.14774 0.15687 0.15832 0.15983 0.16000 Eigenvalues --- 0.16002 0.16002 0.16008 0.16013 0.16018 Eigenvalues --- 0.16086 0.16226 0.16568 0.16627 0.16953 Eigenvalues --- 0.17656 0.18574 0.19735 0.22024 0.22273 Eigenvalues --- 0.22715 0.22979 0.23509 0.23603 0.24132 Eigenvalues --- 0.24253 0.24573 0.24956 0.24992 0.25030 Eigenvalues --- 0.25114 0.25497 0.25964 0.26291 0.26746 Eigenvalues --- 0.27809 0.28699 0.29500 0.30557 0.31085 Eigenvalues --- 0.32044 0.33545 0.34098 0.34436 0.34473 Eigenvalues --- 0.34521 0.34703 0.34818 0.35103 0.35284 Eigenvalues --- 0.35406 0.35418 0.35444 0.35493 0.35513 Eigenvalues --- 0.35589 0.35729 0.35865 0.36229 0.36526 Eigenvalues --- 0.37111 0.41290 0.41963 0.42643 0.42804 Eigenvalues --- 0.42983 0.44202 0.45169 0.45916 0.46502 Eigenvalues --- 0.46939 0.47132 0.47622 0.47784 0.47811 Eigenvalues --- 0.48325 0.48875 0.49489 0.52384 0.52936 Eigenvalues --- 0.53364 0.55902 0.56453 0.57432 0.61694 Eigenvalues --- 0.64491 0.66428 1.26882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.92280262D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.73842 0.11640 0.14519 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037532 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00001 -0.00003 -0.00002 3.30141 R2 3.23239 0.00000 0.00000 0.00001 0.00001 3.23240 R3 2.55182 -0.00000 0.00000 -0.00001 -0.00001 2.55181 R4 2.53085 0.00000 -0.00001 0.00002 0.00001 2.53086 R5 2.65392 0.00000 -0.00001 0.00002 0.00001 2.65393 R6 1.84544 0.00000 -0.00000 0.00001 0.00000 1.84544 R7 2.55027 0.00000 -0.00000 0.00001 0.00001 2.55028 R8 2.73656 0.00000 -0.00001 0.00001 0.00000 2.73656 R9 2.53382 -0.00000 0.00001 -0.00001 -0.00001 2.53381 R10 2.45360 0.00000 -0.00000 0.00001 0.00001 2.45360 R11 2.60127 -0.00000 -0.00000 -0.00001 -0.00001 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 0.00001 0.00000 2.50119 R14 2.55599 -0.00000 0.00000 -0.00001 -0.00001 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00001 -0.00001 -0.00001 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89769 0.00001 -0.00000 0.00002 0.00002 2.89771 R19 2.89044 0.00000 -0.00000 0.00001 0.00001 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 0.00000 2.84342 R21 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 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 2.63647 0.00001 -0.00000 0.00002 0.00001 2.63649 R25 2.63856 -0.00000 0.00000 -0.00001 -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 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61655 -0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62892 0.00000 -0.00000 0.00001 0.00001 2.62892 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59450 -0.00000 -0.00000 0.00000 0.00000 2.59450 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 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61854 -0.00000 0.00000 -0.00001 -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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65114 -0.00000 -0.00000 -0.00000 -0.00000 2.65114 R41 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R42 2.04367 -0.00000 -0.00000 0.00000 0.00000 2.04367 R43 2.61610 -0.00000 0.00000 -0.00001 -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 2.04861 R47 2.65013 0.00000 -0.00000 0.00001 0.00000 2.65013 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64785 0.00000 0.00000 -0.00000 0.00000 2.64785 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69914 -0.00000 -0.00000 -0.00000 -0.00000 2.69914 A1 1.56372 0.00000 -0.00000 0.00001 0.00001 1.56373 A2 1.86931 -0.00000 0.00000 0.00000 0.00000 1.86932 A3 2.09776 -0.00000 0.00000 -0.00002 -0.00002 2.09774 A4 1.91096 0.00000 -0.00000 0.00000 0.00000 1.91096 A5 2.27376 0.00000 -0.00000 0.00002 0.00002 2.27377 A6 1.95567 -0.00000 -0.00000 -0.00001 -0.00001 1.95566 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79351 A8 1.79145 0.00000 -0.00000 0.00000 0.00000 1.79146 A9 1.87364 -0.00000 0.00001 -0.00001 -0.00001 1.87363 A10 1.90486 0.00000 -0.00000 0.00001 0.00001 1.90487 A11 1.93174 -0.00000 0.00000 -0.00001 -0.00001 1.93173 A12 1.91964 0.00000 -0.00001 0.00001 0.00000 1.91965 A13 1.90862 0.00000 -0.00001 0.00003 0.00002 1.90864 A14 1.92470 -0.00000 0.00001 -0.00002 -0.00001 1.92469 A15 1.94171 -0.00000 0.00001 -0.00001 -0.00000 1.94171 A16 1.96967 -0.00000 -0.00000 0.00000 -0.00000 1.96967 A17 1.85528 0.00000 -0.00001 0.00002 0.00001 1.85529 A18 1.92037 0.00000 -0.00001 0.00002 0.00001 1.92038 A19 1.90047 -0.00000 0.00001 -0.00002 -0.00001 1.90046 A20 1.87279 -0.00000 0.00001 -0.00002 -0.00001 1.87278 A21 1.94430 0.00000 -0.00000 0.00002 0.00001 1.94431 A22 1.89322 -0.00000 0.00000 -0.00001 -0.00001 1.89321 A23 1.87753 -0.00000 0.00000 -0.00000 0.00000 1.87754 A24 1.89620 0.00000 -0.00001 0.00003 0.00002 1.89622 A25 1.94585 -0.00000 0.00001 -0.00002 -0.00001 1.94584 A26 1.90581 0.00000 0.00000 -0.00001 -0.00001 1.90580 A27 2.14684 0.00000 0.00001 -0.00001 -0.00000 2.14683 A28 2.10647 -0.00000 -0.00000 0.00000 -0.00000 2.10647 A29 2.02987 0.00000 -0.00000 0.00001 0.00000 2.02988 A30 1.92528 -0.00000 -0.00001 0.00001 -0.00000 1.92528 A31 1.93064 -0.00000 0.00000 -0.00001 -0.00001 1.93064 A32 1.92005 0.00000 -0.00000 0.00001 0.00000 1.92005 A33 1.89954 0.00000 0.00000 -0.00000 -0.00000 1.89954 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89118 0.00000 0.00000 -0.00000 -0.00000 1.89118 A36 1.98257 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-0.00000 1.92684 A55 2.14387 0.00000 -0.00001 0.00002 0.00002 2.14388 A56 2.21245 -0.00000 0.00001 -0.00002 -0.00001 2.21243 A57 1.92234 -0.00000 0.00000 -0.00001 -0.00001 1.92232 A58 2.10621 0.00000 0.00001 0.00001 0.00002 2.10623 A59 2.25464 -0.00000 -0.00001 -0.00000 -0.00001 2.25463 A60 2.06897 -0.00000 0.00000 -0.00001 -0.00001 2.06896 A61 2.08481 -0.00000 0.00000 -0.00001 -0.00000 2.08481 A62 2.12940 0.00000 -0.00001 0.00001 0.00001 2.12941 A63 2.12517 -0.00001 -0.00001 -0.00001 -0.00002 2.12515 A64 2.08551 0.00001 0.00000 0.00001 0.00001 2.08552 A65 2.07251 0.00000 0.00001 0.00000 0.00001 2.07251 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12298 -0.00000 -0.00000 -0.00000 -0.00000 2.12297 A68 2.15823 -0.00000 -0.00000 0.00000 0.00000 2.15823 A69 2.10956 -0.00000 -0.00000 0.00000 -0.00000 2.10955 A70 2.10204 -0.00000 -0.00001 0.00000 -0.00001 2.10203 A71 2.07158 0.00000 0.00001 -0.00000 0.00001 2.07160 A72 2.11039 -0.00000 -0.00000 -0.00000 -0.00001 2.11038 A73 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3.14041 0.00000 -0.00000 -0.00000 -0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00021 0.00000 -0.00001 -0.00000 -0.00001 0.00020 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14099 -0.00000 -0.00003 -0.00000 -0.00003 3.14096 D120 -0.00047 -0.00000 -0.00002 -0.00000 -0.00002 -0.00049 D121 0.00005 0.00000 0.00001 0.00000 0.00001 0.00006 D122 3.14151 0.00000 0.00000 0.00000 0.00001 3.14152 D123 3.14129 0.00000 0.00001 0.00000 0.00001 3.14130 D124 -0.00043 0.00000 -0.00001 0.00000 -0.00000 -0.00043 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002534 0.000006 NO RMS Displacement 0.000375 0.000004 NO Predicted change in Energy=-1.707645D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750576 -1.701887 2.561314 2 9 0 -3.564244 -1.135520 1.728476 3 9 0 -6.998817 -1.092750 -1.443491 4 8 0 -0.864742 0.296215 -1.249994 5 7 0 -2.135442 2.031965 0.742180 6 7 0 1.550912 -1.020054 0.227165 7 7 0 -1.833378 2.739978 -0.366317 8 7 0 -3.515241 3.729837 0.758916 9 7 0 8.659135 0.912143 -1.677907 10 6 0 -1.554865 -0.207076 -0.135197 11 6 0 -0.884140 -1.560287 0.255171 12 6 0 -1.433905 0.798788 1.032323 13 6 0 -3.029915 -0.450643 -0.476110 14 6 0 -0.801633 -2.504761 -0.945128 15 6 0 0.479658 -1.381966 0.865329 16 6 0 -3.962315 -0.898680 0.460046 17 6 0 -3.507811 -0.232499 -1.769776 18 6 0 2.650892 -0.965808 1.052961 19 6 0 -5.297015 -1.121986 0.166996 20 6 0 -4.838944 -0.442727 -2.115080 21 6 0 -3.139728 2.632584 1.396781 22 6 0 2.402113 -1.304734 2.359957 23 6 0 -5.712472 -0.884462 -1.134321 24 6 0 3.947678 -0.566711 0.488211 25 6 0 -2.690696 3.745907 -0.313141 26 6 0 5.110938 -0.519338 1.271011 27 6 0 4.033218 -0.222185 -0.868468 28 6 0 6.322949 -0.140055 0.719938 29 6 0 5.240372 0.158623 -1.431352 30 6 0 6.394667 0.201903 -0.638230 31 6 0 7.642967 0.593453 -1.211414 32 1 0 -1.525487 -2.012165 1.018106 33 1 0 -0.376705 1.029771 1.186476 34 1 0 -1.850039 0.392461 1.954125 35 1 0 -0.146652 -2.087200 -1.711241 36 1 0 -1.792614 -2.665326 -1.377348 37 1 0 -0.401444 -3.472692 -0.632622 38 1 0 -1.066315 1.250110 -1.305957 39 1 0 -2.801648 0.104929 -2.520035 40 1 0 -5.984068 -1.468685 0.929623 41 1 0 -5.197504 -0.270267 -3.123550 42 1 0 -3.552446 2.246622 2.318574 43 1 0 3.084735 -1.344511 3.196727 44 1 0 -2.712070 4.513876 -1.074281 45 1 0 5.076491 -0.781902 2.323093 46 1 0 3.134791 -0.257522 -1.474114 47 1 0 7.216298 -0.107307 1.334297 48 1 0 5.295503 0.423358 -2.481949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430808 0.000000 3 F 8.744289 4.675414 0.000000 4 O 4.596491 4.267137 6.292339 0.000000 5 N 5.057667 3.612094 6.180082 2.931938 0.000000 6 N 2.560016 5.332174 8.711730 3.122491 4.813446 7 N 5.914220 4.733237 6.521645 2.773286 1.349551 8 N 7.137888 4.961265 6.343756 4.780232 2.187897 9 N 9.346093 12.853301 15.787527 9.553361 11.119070 10 C 3.849764 2.893595 5.668568 1.404401 2.473897 11 C 2.830307 3.087720 6.363436 2.390084 3.834998 12 C 3.655563 2.960493 6.377759 2.405306 1.448125 13 C 5.008360 2.369550 4.135252 2.417574 2.906486 14 C 3.917792 4.081054 6.375517 2.818225 5.020750 15 C 1.747029 4.142330 7.832106 3.016338 4.302190 16 C 5.222242 1.350359 3.589075 3.734564 3.464931 17 C 6.249104 3.613364 3.610209 2.745091 3.649811 18 C 2.535378 6.254042 9.968213 4.388165 5.656167 19 C 6.530114 2.332574 2.343214 4.864586 4.502642 20 C 7.395734 4.108254 2.353426 4.133847 4.647253 21 C 5.939549 3.806422 6.069417 4.199952 1.340834 22 C 1.710512 6.002068 10.143404 5.125147 5.860049 23 C 7.489785 3.587969 1.339274 4.990777 4.982162 24 C 3.975908 7.634840 11.128070 5.188968 6.619817 25 C 7.055728 5.362800 6.576488 4.013997 2.087967 26 C 4.698517 8.709061 12.423505 6.536769 7.700574 27 C 4.972792 8.080825 11.081260 4.940073 6.762230 28 C 6.073000 9.988228 13.529875 7.465513 8.732843 29 C 6.289765 9.443547 12.303000 6.109357 7.914309 30 C 6.761454 10.323270 13.479984 7.285751 8.832747 31 C 8.185787 11.714686 14.740385 8.512987 10.074876 32 H 2.767349 2.330164 6.071419 3.302950 4.099167 33 H 3.259278 3.891356 7.434661 2.590883 2.072426 34 H 3.393843 2.307410 6.345042 3.353573 2.058698 35 H 4.382717 4.941385 6.929126 2.531615 5.190576 36 H 4.786344 3.889104 5.438926 3.106106 5.164734 37 H 3.829377 4.586988 7.060238 3.847136 5.932797 38 H 5.193376 4.597680 6.379850 0.976564 2.439096 39 H 6.457785 4.491115 4.495509 2.324048 3.846991 40 H 6.933414 2.569964 2.608201 5.837216 5.205921 41 H 8.351458 5.192144 2.596884 4.754359 5.442459 42 H 5.845138 3.433255 6.097705 4.874681 2.130492 43 H 2.445356 6.812368 11.102839 6.169577 6.683984 44 H 7.990192 6.363751 7.067303 4.607836 3.129203 45 H 4.429070 8.668386 12.652938 7.016234 7.901209 46 H 4.904625 7.476934 10.168016 4.043900 6.158658 47 H 6.771545 10.836636 14.517462 8.493798 9.611562 48 H 7.113897 9.932417 12.430900 6.283511 8.258424 6 7 8 9 10 6 N 0.000000 7 N 5.093474 0.000000 8 N 6.964921 2.252694 0.000000 9 N 7.608516 10.730987 12.731572 0.000000 10 C 3.230803 2.969194 4.487961 10.390303 0.000000 11 C 2.494416 4.447424 5.929744 10.046083 1.559948 12 C 3.586864 2.425694 3.605241 10.451203 1.545800 13 C 4.669346 3.409372 4.386029 11.829429 1.533401 14 C 3.018790 5.376505 7.009825 10.085551 2.550039 15 C 1.298391 4.884414 6.488533 8.867628 2.553566 16 C 5.519478 4.295937 4.659653 12.928686 2.574577 17 C 5.495334 3.689043 4.700473 12.221016 2.546860 18 C 1.376531 5.987978 7.756077 6.861728 4.435740 19 C 6.848949 5.214975 5.202430 14.223764 3.864203 20 C 6.830057 4.713938 5.236634 13.572948 3.841958 21 C 6.059032 2.196952 1.323573 12.313683 3.594777 22 C 2.313955 6.460004 7.932548 7.769762 4.805031 23 C 7.391127 5.364117 5.450130 14.493666 4.329295 24 C 2.453193 6.714538 8.615612 5.392300 5.549410 25 C 6.402933 1.322768 1.352567 11.777583 4.116777 26 C 3.743543 7.843947 9.629574 4.830626 6.819667 27 C 2.828224 6.591170 8.674451 4.831252 5.636008 28 C 4.877455 8.717811 10.572018 3.509208 7.924374 29 C 4.213321 7.604974 9.706266 3.509490 6.927409 30 C 5.069916 8.614899 10.611532 2.590981 7.975924 31 C 6.464213 9.753095 11.756900 1.162659 9.295117 32 H 3.327776 4.959262 6.082506 10.933735 2.142269 33 H 2.972838 2.730910 4.162160 9.479711 2.159785 34 H 4.067438 3.300842 3.916567 11.131238 2.193590 35 H 2.788897 5.287297 7.161494 9.302637 2.828753 36 H 4.057160 5.499196 6.959108 11.051139 2.764500 37 H 3.250594 6.381114 7.969224 10.119955 3.498865 38 H 3.788665 1.921201 4.050924 9.738426 1.932032 39 H 5.268536 3.538295 4.939706 11.519997 2.709108 40 H 7.580939 6.051489 5.757507 15.062899 4.726874 41 H 7.571696 5.289730 5.822747 13.981931 4.712013 42 H 6.410103 3.226024 2.152636 12.918026 4.003993 43 H 3.358003 7.318891 8.674768 7.741348 5.824205 44 H 7.105713 2.102386 2.149515 11.943247 4.950595 45 H 4.108447 8.208706 9.829562 5.631441 7.095667 46 H 2.446320 5.907193 8.068977 5.650488 4.877306 47 H 5.844267 9.638245 11.411427 3.492052 8.893968 48 H 4.841973 7.788683 9.953151 3.492766 7.268579 11 12 13 14 15 11 C 0.000000 12 C 2.543902 0.000000 13 C 2.523972 2.526598 0.000000 14 C 1.529561 3.901732 3.066694 0.000000 15 C 1.504671 2.906079 3.870907 2.485987 0.000000 16 C 3.155133 3.098670 1.395169 3.813649 4.486529 17 C 3.570306 3.635437 1.396260 3.628583 4.915787 18 C 3.672373 4.449695 5.905508 4.275590 2.218705 19 C 4.435465 4.400203 2.450312 4.832943 5.824535 20 C 4.744208 4.800187 2.441080 4.681949 6.168674 21 C 4.896031 2.530903 3.609166 6.110936 5.431299 22 C 3.910868 4.571919 6.187057 4.756852 2.436331 23 C 5.069538 5.082697 2.795988 5.174697 6.525992 24 C 4.938417 5.578717 7.044870 5.326017 3.582461 25 C 5.634032 3.474955 4.213391 6.560397 6.142883 26 C 6.168992 6.680524 8.326502 6.619039 4.728367 27 C 5.218572 5.877485 7.077711 5.347132 4.120550 28 C 7.360381 7.819706 9.434144 7.689211 5.975578 29 C 6.580931 7.143212 8.347535 6.620865 5.505684 30 C 7.542182 8.027051 9.448536 7.694605 6.305288 31 C 8.916334 9.352332 10.749010 8.998950 7.715448 32 H 1.094344 2.812480 2.633313 2.149628 2.107391 33 H 2.798789 1.093064 3.463430 4.149363 2.579334 34 H 2.762721 1.089948 2.830013 4.230688 3.124348 35 H 2.165249 4.184865 3.537947 1.091003 2.743782 36 H 2.170612 4.235006 2.692204 1.092995 3.440906 37 H 2.162976 4.699314 4.008258 1.093024 2.718701 38 H 3.220037 2.409640 2.727074 3.781442 3.745976 39 H 3.761855 3.869291 2.130350 3.645664 4.943533 40 H 5.145147 5.084876 3.426297 5.607653 6.464627 41 H 5.628945 5.707787 3.426355 5.390933 7.026891 42 H 5.086260 2.870345 3.918997 6.387046 5.615730 43 H 4.944823 5.449448 7.188719 5.796982 3.496176 44 H 6.481067 4.457956 5.010518 7.275143 6.979267 45 H 6.356988 6.822750 8.582487 6.942755 4.859632 46 H 4.565023 5.317048 6.247952 4.563480 3.713099 47 H 8.300166 8.702770 10.410588 8.673569 6.872191 48 H 7.043768 7.601052 8.608127 6.936193 6.136435 16 17 18 19 20 16 C 0.000000 17 C 2.371176 0.000000 18 C 6.640073 6.814339 0.000000 19 C 1.384618 2.782719 7.998659 0.000000 20 C 2.758196 1.391167 8.149095 2.424685 0.000000 21 C 3.744856 4.286172 6.826267 4.501451 4.967700 22 C 6.654359 7.289142 1.372953 8.007437 8.555812 23 C 2.367542 2.385243 8.645037 1.386523 1.385666 24 C 7.917007 7.797085 1.469651 9.266923 9.165000 25 C 4.877194 4.314763 7.252520 5.542546 5.040497 26 C 9.117318 9.143932 2.509722 10.483679 10.510548 27 C 8.133336 7.594708 2.481067 9.430540 8.962028 28 C 10.316478 10.141552 3.778462 11.674481 11.520278 29 C 9.454350 8.763459 3.760527 10.734579 10.120361 30 C 10.473040 9.976381 4.270776 11.793918 11.348597 31 C 11.819594 11.195259 5.699079 13.125771 12.557403 32 H 2.736679 3.856048 4.305603 3.967522 4.822757 33 H 4.135605 4.487380 3.628568 5.466155 5.742831 34 H 2.891544 4.123860 4.787000 4.167616 5.117570 35 H 4.548226 3.839366 4.089571 5.566476 4.988485 36 H 3.347337 3.002424 5.342239 4.128889 3.842437 37 H 4.527611 4.630495 4.294464 5.489246 5.574027 38 H 4.015330 2.893814 4.928734 5.069048 4.213443 39 H 3.351904 1.084164 6.606283 3.866822 2.148136 40 H 2.152415 3.866103 8.650470 1.083439 3.410882 41 H 3.842233 2.165454 8.917642 3.400444 1.084121 42 H 3.676281 4.781489 7.099499 4.361230 5.342749 43 H 7.572919 8.328529 2.219768 8.915297 9.581920 44 H 5.763075 4.862612 7.956975 6.323421 5.493157 45 H 9.229550 9.525947 2.744191 10.600662 10.868683 46 H 7.383832 6.649227 2.668696 8.633417 8.001599 47 H 11.240640 11.165011 4.653934 12.608536 12.543507 48 H 9.803587 8.856393 4.628103 11.027531 10.178001 21 22 23 24 25 21 C 0.000000 22 C 6.866017 0.000000 23 C 5.039355 8.844947 0.000000 24 C 7.828941 2.537101 9.800616 0.000000 25 C 2.089246 7.654484 5.589793 7.956686 0.000000 26 C 8.833115 3.023306 11.093472 1.402923 9.031464 27 C 8.045634 3.775598 9.771784 1.402353 7.827207 28 C 9.883719 4.406710 12.200155 2.424386 9.869841 29 C 9.183948 4.956930 11.006409 2.425261 8.776152 30 C 10.047595 5.215320 12.165899 2.801319 9.757534 31 C 11.279505 6.619996 13.437184 4.229641 10.841099 32 H 4.931822 4.210352 4.841022 5.685566 6.023730 33 H 3.201177 3.814288 6.125422 4.662255 3.870504 34 H 2.644255 4.596299 5.107584 6.056603 4.134344 35 H 6.394894 4.866530 5.723440 4.890094 6.515519 36 H 6.130120 5.780519 4.312288 6.390262 6.560717 37 H 6.992215 4.638481 5.929388 5.349379 7.579638 38 H 3.676284 5.656513 5.115919 5.626723 3.138997 39 H 4.673841 7.271905 3.372238 7.419842 4.259039 40 H 5.012876 8.508864 2.162162 9.982384 6.291481 41 H 5.752771 9.428316 2.144635 9.837025 5.505646 42 H 1.081206 6.933298 5.137302 8.216869 3.149030 43 H 7.602699 1.080620 9.816336 2.947151 8.460918 44 H 3.135011 8.473788 6.176412 8.520915 1.081465 45 H 8.945559 2.725254 11.329869 2.165021 9.369096 46 H 7.480932 4.041481 8.875955 2.146417 7.163212 47 H 10.712525 5.065786 13.185262 3.407461 10.756851 48 H 9.543498 5.899327 11.167005 3.408625 8.917535 26 27 28 29 30 26 C 0.000000 27 C 2.413949 0.000000 28 C 1.384380 2.787947 0.000000 29 C 2.789113 1.385306 2.426774 0.000000 30 C 2.411088 2.410249 1.402390 1.401183 0.000000 31 C 3.716437 3.716606 2.451653 2.451512 1.428322 32 H 6.806954 6.136969 8.074134 7.515917 8.388943 33 H 5.702728 5.023705 6.817002 6.258073 7.061614 34 H 7.053596 6.554200 8.282785 7.860665 8.644755 35 H 6.244539 4.654016 7.180373 5.843123 7.012860 36 H 7.699227 6.337840 8.754312 7.578951 8.706254 37 H 6.537008 5.503422 7.625835 6.756812 7.725918 38 H 6.923161 5.325813 7.787043 6.401669 7.563785 39 H 8.796065 7.039181 9.685852 8.115553 9.387375 40 H 11.140779 10.253434 12.380303 11.584920 12.588967 41 H 11.208843 9.502312 12.145377 10.582850 11.864998 42 H 9.154351 8.590375 10.284712 9.784444 10.576796 43 H 2.914583 4.322621 4.251027 5.322152 5.296597 44 H 9.593388 8.244486 10.320362 9.073977 10.085430 45 H 1.084898 3.404080 2.129726 3.873926 3.387461 46 H 3.392553 1.084079 3.871953 2.146736 3.396552 47 H 2.146233 3.872644 1.084703 3.409373 2.159063 48 H 3.873944 2.147885 3.409569 1.084840 2.157893 31 32 33 34 35 31 C 0.000000 32 H 9.788796 0.000000 33 H 8.381848 3.255982 0.000000 34 H 10.008905 2.600710 1.779371 0.000000 35 H 8.253114 3.058782 4.262065 4.741852 0.000000 36 H 9.983855 2.497234 4.715054 4.522397 1.776205 37 H 9.032225 2.474169 4.856120 4.871252 1.774240 38 H 8.734513 4.031692 2.595445 3.460912 3.485351 39 H 10.537605 4.316145 4.524810 4.583267 3.536747 40 H 13.947492 4.492454 6.144166 4.647974 6.436781 41 H 13.010763 5.802691 6.595948 6.117803 5.550402 42 H 11.854579 4.892550 3.584369 2.543408 6.827947 43 H 6.630603 5.142596 4.654018 5.377093 5.922973 44 H 11.073179 6.955233 4.764865 5.186559 7.110647 45 H 4.579426 6.841245 5.857593 7.035061 6.727620 46 H 4.595304 5.568493 4.589823 6.084721 3.764548 47 H 2.674651 8.952500 7.679094 9.101232 8.210257 48 H 2.674654 8.044132 6.782258 8.410617 6.042677 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982869 4.816668 0.000000 39 H 3.161992 4.703475 2.407656 0.000000 40 H 4.931769 6.133705 6.047640 4.950171 0.000000 41 H 4.514289 6.281913 4.762553 2.499025 4.299197 42 H 6.394066 7.165816 4.506784 5.344406 4.652470 43 H 6.815809 5.598796 6.651123 8.332572 9.348709 44 H 7.244184 8.325822 3.662561 4.640802 7.107225 45 H 8.026528 6.781178 7.418432 9.290179 11.169126 46 H 5.485089 4.852874 4.466601 6.038761 9.507810 47 H 9.749717 8.557137 8.798591 10.735929 13.276550 48 H 7.810347 7.145238 6.522209 8.103500 11.935132 41 42 43 44 45 41 H 0.000000 42 H 6.217528 0.000000 43 H 10.473556 7.597339 0.000000 44 H 5.767574 4.166310 9.282519 0.000000 45 H 11.639701 9.144973 2.246521 10.012447 0.000000 46 H 8.493994 8.085442 4.795916 7.557241 4.296970 47 H 13.190960 11.066871 4.697780 11.212898 2.451851 48 H 10.535462 10.230128 6.345094 9.101379 4.958734 46 47 48 46 H 0.000000 47 H 4.956656 0.000000 48 H 2.479517 4.305205 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760250 0.0623332 0.0596375 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4262500693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= 0.000001 0.000019 0.000001 Rot= 1.000000 0.000007 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3194 640. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1445 723. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 6 cycles NFock= 6 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 -0.000001526 -0.000003715 -0.000003457 2 9 0.000000487 -0.000002383 -0.000001104 3 9 0.000000968 0.000001193 0.000000450 4 8 0.000000812 0.000000363 -0.000000272 5 7 -0.000000890 -0.000002924 0.000002904 6 7 0.000001803 -0.000000016 -0.000001629 7 7 0.000001670 -0.000001414 0.000000875 8 7 -0.000000198 -0.000002326 0.000004390 9 7 -0.000000538 0.000002596 -0.000000662 10 6 0.000001278 0.000001079 0.000000855 11 6 0.000000045 -0.000001012 -0.000000813 12 6 0.000000438 0.000000733 0.000000993 13 6 -0.000001411 0.000000533 -0.000003069 14 6 0.000000227 -0.000000298 -0.000004322 15 6 0.000000160 -0.000000810 0.000001247 16 6 -0.000002277 -0.000001846 0.000001602 17 6 -0.000000392 0.000001583 0.000000291 18 6 -0.000002996 -0.000001844 -0.000002593 19 6 0.000003098 -0.000000337 0.000001824 20 6 -0.000001214 0.000001646 0.000001213 21 6 0.000000246 0.000000672 0.000003387 22 6 0.000002217 -0.000001689 -0.000000093 23 6 -0.000001318 0.000001648 -0.000003543 24 6 0.000001724 -0.000000022 -0.000000498 25 6 -0.000001645 0.000000683 0.000008815 26 6 0.000001800 -0.000000970 -0.000000554 27 6 -0.000000152 0.000001988 -0.000003838 28 6 -0.000000644 -0.000001105 0.000000995 29 6 -0.000001127 0.000001506 0.000000766 30 6 0.000000267 0.000001735 -0.000002734 31 6 -0.000000567 0.000001408 0.000001544 32 1 0.000000649 -0.000000910 -0.000001967 33 1 -0.000000049 -0.000001349 0.000001557 34 1 0.000000029 -0.000002605 0.000000488 35 1 -0.000000104 0.000002229 -0.000001938 36 1 0.000000099 0.000001979 -0.000002343 37 1 -0.000000400 0.000001056 -0.000003538 38 1 -0.000000636 0.000002277 0.000001854 39 1 0.000000415 0.000002683 0.000001309 40 1 -0.000000310 -0.000001634 -0.000000914 41 1 -0.000000763 0.000003151 0.000000286 42 1 -0.000000291 -0.000002474 0.000002866 43 1 0.000001005 -0.000003220 -0.000002408 44 1 -0.000000139 0.000000564 0.000005491 45 1 -0.000000063 -0.000002395 -0.000001838 46 1 0.000000136 0.000001727 -0.000000234 47 1 0.000000547 -0.000000987 -0.000000983 48 1 -0.000000469 0.000003253 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008815 RMS 0.000001911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002217 RMS 0.000000595 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= -1.83D-09 DEPred=-1.71D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.22D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00210 0.00322 0.00386 0.00517 Eigenvalues --- 0.00548 0.01007 0.01301 0.01381 0.01508 Eigenvalues --- 0.01804 0.01893 0.01925 0.02063 0.02073 Eigenvalues --- 0.02136 0.02146 0.02153 0.02176 0.02183 Eigenvalues --- 0.02184 0.02204 0.02213 0.02217 0.02237 Eigenvalues --- 0.02247 0.02269 0.02276 0.02288 0.02458 Eigenvalues --- 0.02490 0.02520 0.02894 0.03886 0.04615 Eigenvalues --- 0.04821 0.04939 0.05050 0.05493 0.05614 Eigenvalues --- 0.05687 0.05877 0.06096 0.06285 0.06763 Eigenvalues --- 0.07023 0.08165 0.09215 0.09360 0.12318 Eigenvalues --- 0.14873 0.15194 0.15881 0.15976 0.16000 Eigenvalues --- 0.16002 0.16003 0.16008 0.16015 0.16019 Eigenvalues --- 0.16076 0.16105 0.16553 0.16584 0.16962 Eigenvalues --- 0.17680 0.18615 0.19478 0.22013 0.22041 Eigenvalues --- 0.22694 0.22716 0.23488 0.23679 0.24070 Eigenvalues --- 0.24262 0.24563 0.24920 0.24981 0.25050 Eigenvalues --- 0.25099 0.25517 0.25956 0.26253 0.26775 Eigenvalues --- 0.27744 0.28465 0.29344 0.29947 0.30889 Eigenvalues --- 0.32005 0.33243 0.34004 0.34445 0.34473 Eigenvalues --- 0.34519 0.34637 0.34800 0.35121 0.35286 Eigenvalues --- 0.35406 0.35416 0.35451 0.35491 0.35511 Eigenvalues --- 0.35574 0.35653 0.35864 0.36106 0.36416 Eigenvalues --- 0.37160 0.41305 0.41975 0.42542 0.42817 Eigenvalues --- 0.43093 0.44070 0.45165 0.45908 0.46550 Eigenvalues --- 0.46915 0.47003 0.47438 0.47687 0.47856 Eigenvalues --- 0.48370 0.48892 0.49509 0.52039 0.52721 Eigenvalues --- 0.53526 0.55074 0.56609 0.57219 0.61591 Eigenvalues --- 0.64580 0.66246 1.26996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.80177725D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94286 0.08690 -0.02975 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30141 -0.00000 -0.00000 -0.00001 -0.00001 3.30140 R2 3.23240 0.00000 -0.00000 0.00001 0.00001 3.23240 R3 2.55181 -0.00000 -0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65394 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 -0.00000 -0.00000 0.00000 0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45360 0.00000 0.00000 0.00000 0.00000 2.45360 R11 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 0.00000 -0.00000 -0.00000 2.50119 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 2.89771 0.00000 -0.00000 0.00001 0.00001 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 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62892 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 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0.00000 0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D119 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D123 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D124 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.673844D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701845 2.561313 2 9 0 -3.564226 -1.135592 1.728448 3 9 0 -6.998816 -1.092761 -1.443500 4 8 0 -0.864735 0.296234 -1.249986 5 7 0 -2.135476 2.031956 0.742191 6 7 0 1.550919 -1.020056 0.227157 7 7 0 -1.833421 2.739961 -0.366313 8 7 0 -3.515228 3.729865 0.758968 9 7 0 8.659150 0.912101 -1.677920 10 6 0 -1.554867 -0.207072 -0.135198 11 6 0 -0.884135 -1.560280 0.255165 12 6 0 -1.433934 0.798782 1.032333 13 6 0 -3.029917 -0.450650 -0.476124 14 6 0 -0.801630 -2.504747 -0.945142 15 6 0 0.479662 -1.381954 0.865326 16 6 0 -3.962308 -0.898720 0.460029 17 6 0 -3.507818 -0.232477 -1.769781 18 6 0 2.650894 -0.965793 1.052957 19 6 0 -5.297006 -1.122027 0.166977 20 6 0 -4.838952 -0.442707 -2.115086 21 6 0 -3.139723 2.632606 1.396825 22 6 0 2.402110 -1.304688 2.359960 23 6 0 -5.712470 -0.884471 -1.134333 24 6 0 3.947686 -0.566711 0.488205 25 6 0 -2.690709 3.745916 -0.313107 26 6 0 5.110934 -0.519288 1.271020 27 6 0 4.033242 -0.222250 -0.868492 28 6 0 6.322949 -0.140019 0.719949 29 6 0 5.240400 0.158544 -1.431374 30 6 0 6.394682 0.201876 -0.638235 31 6 0 7.642984 0.593416 -1.211419 32 1 0 -1.525478 -2.012164 1.018098 33 1 0 -0.376740 1.029773 1.186513 34 1 0 -1.850085 0.392439 1.954120 35 1 0 -0.146626 -2.087194 -1.711239 36 1 0 -1.792609 -2.665280 -1.377378 37 1 0 -0.401473 -3.472691 -0.632636 38 1 0 -1.066322 1.250127 -1.305945 39 1 0 -2.801656 0.104974 -2.520030 40 1 0 -5.984055 -1.468754 0.929595 41 1 0 -5.197518 -0.270225 -3.123550 42 1 0 -3.552431 2.246658 2.318628 43 1 0 3.084730 -1.344449 3.196732 44 1 0 -2.712084 4.513882 -1.074250 45 1 0 5.076473 -0.781800 2.323115 46 1 0 3.134825 -0.257628 -1.474149 47 1 0 7.216289 -0.107231 1.334320 48 1 0 5.295544 0.423229 -2.481983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430775 0.000000 3 F 8.744283 4.675414 0.000000 4 O 4.596469 4.267136 6.292353 0.000000 5 N 5.057642 3.612117 6.180063 2.931943 0.000000 6 N 2.560015 5.332160 8.711736 3.122492 4.813476 7 N 5.914191 4.733247 6.521610 2.773272 1.349552 8 N 7.137854 4.961347 6.343814 4.780255 2.187896 9 N 9.346093 12.853300 15.787537 9.553366 11.119127 10 C 3.849748 2.893588 5.668569 1.404404 2.473897 11 C 2.830304 3.087687 6.363439 2.390083 3.834999 12 C 3.655540 2.960493 6.377742 2.405311 1.448124 13 C 5.008352 2.369551 4.135249 2.417584 2.906484 14 C 3.917806 4.081006 6.375514 2.818227 5.020749 15 C 1.747024 4.142306 7.832109 3.016332 4.302196 16 C 5.222224 1.350358 3.589074 3.734572 3.464938 17 C 6.249103 3.613365 3.610209 2.745107 3.649793 18 C 2.535378 6.254026 9.968215 4.388155 5.656184 19 C 6.530100 2.332574 2.343214 4.864594 4.502638 20 C 7.395735 4.108257 2.353426 4.133864 4.647233 21 C 5.939519 3.806506 6.069465 4.199978 1.340834 22 C 1.710515 6.002046 10.143403 5.125127 5.860039 23 C 7.489779 3.587970 1.339274 4.990789 4.982146 24 C 3.975910 7.634832 11.128078 5.188967 6.619853 25 C 7.055692 5.362844 6.576501 4.014004 2.087964 26 C 4.698518 8.709045 12.423507 6.536755 7.700583 27 C 4.972796 8.080830 11.081278 4.940095 6.762310 28 C 6.073000 9.988216 13.529880 7.465504 8.732865 29 C 6.289767 9.443553 12.303020 6.109380 7.914392 30 C 6.761454 10.323268 13.479997 7.285758 8.832801 31 C 8.185787 11.714685 14.740399 8.512995 10.074934 32 H 2.767346 2.330123 6.071425 3.302951 4.099163 33 H 3.259239 3.891345 7.434649 2.590896 2.072426 34 H 3.393835 2.307398 6.345003 3.353575 2.058697 35 H 4.382711 4.941355 6.929147 2.531633 5.190593 36 H 4.786361 3.889053 5.438914 3.106081 5.164704 37 H 3.829413 4.586911 7.060205 3.847145 5.932795 38 H 5.193353 4.597686 6.379853 0.976566 2.439100 39 H 6.457782 4.491112 4.495513 2.324060 3.846966 40 H 6.933398 2.569968 2.608197 5.837225 5.205924 41 H 8.351464 5.192147 2.596884 4.754380 5.442434 42 H 5.845117 3.433375 6.097778 4.874718 2.130495 43 H 2.445361 6.812349 11.102837 6.169555 6.683969 44 H 7.990154 6.363790 7.067310 4.607835 3.129200 45 H 4.429070 8.668361 12.652932 7.016206 7.901187 46 H 4.904629 7.476947 10.168041 4.043945 6.158769 47 H 6.771545 10.836621 14.517464 8.493783 9.611568 48 H 7.113899 9.932430 12.430927 6.283548 8.258533 6 7 8 9 10 6 N 0.000000 7 N 5.093496 0.000000 8 N 6.964942 2.252696 0.000000 9 N 7.608515 10.731050 12.731602 0.000000 10 C 3.230813 2.969177 4.487986 10.390317 0.000000 11 C 2.494417 4.447410 5.929764 10.046082 1.559948 12 C 3.586897 2.425691 3.605241 10.451252 1.545799 13 C 4.669356 3.409349 4.386078 11.829441 1.533405 14 C 3.018788 5.376486 7.009850 10.085543 2.550036 15 C 1.298392 4.884411 6.488539 8.867628 2.553567 16 C 5.519477 4.295928 4.659726 12.928693 2.574577 17 C 5.495350 3.689000 4.700509 12.221032 2.546865 18 C 1.376529 5.987990 7.756075 6.861728 4.435741 19 C 6.848948 5.214957 5.202504 14.223769 3.864202 20 C 6.830072 4.713894 5.236677 13.572965 3.841964 21 C 6.059058 2.196953 1.323572 12.313716 3.594806 22 C 2.313955 6.459990 7.932514 7.769761 4.805023 23 C 7.391134 5.364083 5.450189 14.493675 4.329295 24 C 2.453194 6.714573 8.615623 5.392298 5.549421 25 C 6.402951 1.322769 1.352565 11.777628 4.116783 26 C 3.743544 7.843956 9.629547 4.830627 6.819666 27 C 2.828227 6.591253 8.674516 4.831247 5.636037 28 C 4.877456 8.717834 10.572003 3.509212 7.924378 29 C 4.213323 7.605065 9.706335 3.509485 6.927438 30 C 5.069918 8.614958 10.611560 2.590980 7.975940 31 C 6.464213 9.753160 11.756931 1.162659 9.295133 32 H 3.327775 4.959246 6.082529 10.933731 2.142269 33 H 2.972882 2.730922 4.162139 9.479775 2.159789 34 H 4.067478 3.300840 3.916567 11.131298 2.193586 35 H 2.788875 5.287300 7.161535 9.302611 2.828765 36 H 4.057151 5.499141 6.959114 11.051119 2.764474 37 H 3.250615 6.381101 7.969243 10.119976 3.498861 38 H 3.788678 1.921186 4.050939 9.738451 1.932033 39 H 5.268552 3.538239 4.939721 11.520012 2.709110 40 H 7.580936 6.051481 5.757592 15.062903 4.726873 41 H 7.571717 5.289681 5.822780 13.981952 4.712021 42 H 6.410137 3.226027 2.152633 12.918055 4.004037 43 H 3.358002 7.318874 8.674722 7.741344 5.824195 44 H 7.105725 2.102384 2.149514 11.943292 4.950593 45 H 4.108446 8.208682 9.829496 5.631444 7.095653 46 H 2.446323 5.907310 8.069084 5.650483 4.877352 47 H 5.844268 9.638252 11.411388 3.492059 8.893966 48 H 4.841976 7.788803 9.953255 3.492758 7.268618 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523974 2.526595 0.000000 14 C 1.529563 3.901732 3.066685 0.000000 15 C 1.504672 2.906088 3.870911 2.485994 0.000000 16 C 3.155120 3.098664 1.395171 3.813622 4.486522 17 C 3.570320 3.635427 1.396259 3.628594 4.915799 18 C 3.672372 4.449716 5.905512 4.275593 2.218703 19 C 4.435456 4.400189 2.450310 4.832921 5.824529 20 C 4.744221 4.800175 2.441079 4.681959 6.168686 21 C 4.896055 2.530905 3.609219 6.110964 5.431310 22 C 3.910869 4.571916 6.187056 4.756868 2.436331 23 C 5.069540 5.082681 2.795985 5.174692 6.525995 24 C 4.938419 5.578753 7.044881 5.326019 3.582462 25 C 5.634036 3.474952 4.213407 6.560402 6.142882 26 C 6.168993 6.680538 8.326504 6.619051 4.728368 27 C 5.218575 5.877555 7.077735 5.347116 4.120554 28 C 7.360382 7.819729 9.434149 7.689219 5.975579 29 C 6.580934 7.143283 8.347560 6.620851 5.505687 30 C 7.542184 8.027100 9.448552 7.694603 6.305290 31 C 8.916336 9.352382 10.749026 8.998946 7.715449 32 H 1.094343 2.812472 2.633318 2.149629 2.107389 33 H 2.798791 1.093064 3.463431 4.149375 2.579342 34 H 2.762720 1.089948 2.829998 4.230681 3.124366 35 H 2.165249 4.184879 3.537959 1.091002 2.743773 36 H 2.170609 4.234982 2.692170 1.092995 3.440909 37 H 2.162976 4.699316 4.008234 1.093024 2.718726 38 H 3.220038 2.409645 2.727077 3.781444 3.745975 39 H 3.761870 3.869278 2.130346 3.645685 4.943544 40 H 5.145135 5.084867 3.426298 5.607624 6.464619 41 H 5.628964 5.707775 3.426356 5.390954 7.026908 42 H 5.086301 2.870354 3.919072 6.387092 5.615753 43 H 4.944824 5.449439 7.188717 5.797000 3.496176 44 H 6.481064 4.457951 5.010524 7.275140 6.979260 45 H 6.356988 6.822739 8.582479 6.942776 4.859630 46 H 4.565027 5.317143 6.247988 4.563449 3.713104 47 H 8.300168 8.702782 10.410589 8.673584 6.872192 48 H 7.043771 7.601140 8.608160 6.936170 6.136439 16 17 18 19 20 16 C 0.000000 17 C 2.371179 0.000000 18 C 6.640068 6.814348 0.000000 19 C 1.384616 2.782719 7.998655 0.000000 20 C 2.758200 1.391168 8.149104 2.424686 0.000000 21 C 3.744929 4.286209 6.826271 4.501518 4.967740 22 C 6.654350 7.289146 1.372954 8.007429 8.555818 23 C 2.367543 2.385242 8.645039 1.386525 1.385664 24 C 7.917010 7.797100 1.469654 9.266925 9.165016 25 C 4.877227 4.314763 7.252521 5.542575 5.040500 26 C 9.117313 9.143939 2.509724 10.483674 10.510557 27 C 8.133351 7.594736 2.481070 9.430552 8.962054 28 C 10.316477 10.141562 3.778463 11.674479 11.520289 29 C 9.454367 8.763489 3.760528 10.734594 10.120390 30 C 10.473049 9.976401 4.270777 11.793924 11.348617 31 C 11.819603 11.195279 5.699079 13.125779 12.557424 32 H 2.736667 3.856064 4.305600 3.967515 4.822774 33 H 4.135597 4.487382 3.628593 5.466142 5.742829 34 H 2.891520 4.123838 4.787035 4.167583 5.117541 35 H 4.548220 3.839403 4.089552 5.566476 4.988522 36 H 3.347297 3.002408 5.342237 4.128857 3.842428 37 H 4.527559 4.630493 4.294496 5.489193 5.574018 38 H 4.015338 2.893815 4.928733 5.069053 4.213447 39 H 3.351904 1.084164 6.606290 3.866822 2.148141 40 H 2.152415 3.866104 8.650464 1.083440 3.410882 41 H 3.842237 2.165456 8.917656 3.400446 1.084121 42 H 3.676383 4.781547 7.099508 4.361328 5.342812 43 H 7.572910 8.328531 2.219767 8.915289 9.581925 44 H 5.763101 4.862601 7.956971 6.323444 5.493149 45 H 9.229536 9.525944 2.744192 10.600648 10.868682 46 H 7.383857 6.649266 2.668698 8.633438 8.001635 47 H 11.240635 11.165017 4.653936 12.608530 12.543515 48 H 9.803612 8.856430 4.628105 11.027552 10.178038 21 22 23 24 25 21 C 0.000000 22 C 6.865990 0.000000 23 C 5.039406 8.844946 0.000000 24 C 7.828959 2.537102 9.800623 0.000000 25 C 2.089244 7.654455 5.589806 7.956704 0.000000 26 C 8.833098 3.023305 11.093473 1.402923 9.031448 27 C 8.045700 3.775601 9.771801 1.402355 7.827280 28 C 9.883713 4.406708 12.200159 2.424385 9.869839 29 C 9.184016 4.956930 11.006428 2.425260 8.776232 30 C 10.047627 5.215319 12.165911 2.801318 9.757574 31 C 11.279540 6.619994 13.437196 4.229639 10.841145 32 H 4.931847 4.210352 4.841028 5.685565 6.023733 33 H 3.201153 3.814274 6.125412 4.662301 3.870497 34 H 2.644256 4.596315 5.107549 6.056652 4.134340 35 H 6.394936 4.866522 5.723459 4.890074 6.515544 36 H 6.130132 5.780533 4.312269 6.390256 6.560693 37 H 6.992236 4.638528 5.929356 5.349410 7.579643 38 H 3.676303 5.656497 5.115921 5.626735 3.139000 39 H 4.673859 7.271906 3.372239 7.419855 4.259023 40 H 5.012951 8.508856 2.162162 9.982384 6.291519 41 H 5.752802 9.428326 2.144634 9.837044 5.505640 42 H 1.081205 6.933276 5.137380 8.216888 3.149027 43 H 7.602661 1.080619 9.816335 2.947149 8.460879 44 H 3.135009 8.473756 6.176418 8.520929 1.081465 45 H 8.945505 2.725250 11.329862 2.165021 9.369044 46 H 7.481036 4.041485 8.875980 2.146418 7.163325 47 H 10.712497 5.065784 13.185262 3.407461 10.756828 48 H 9.543596 5.899328 11.167032 3.408624 8.917651 26 27 28 29 30 26 C 0.000000 27 C 2.413952 0.000000 28 C 1.384379 2.787950 0.000000 29 C 2.789113 1.385305 2.426776 0.000000 30 C 2.411088 2.410249 1.402392 1.401183 0.000000 31 C 3.716436 3.716605 2.451653 2.451511 1.428321 32 H 6.806953 6.136968 8.074133 7.515916 8.388942 33 H 5.702745 5.023798 6.817032 6.258165 7.061676 34 H 7.053628 6.554275 8.282824 7.860741 8.644814 35 H 6.244529 4.653981 7.180360 5.843091 7.012838 36 H 7.699233 6.337815 8.754313 7.578925 8.706242 37 H 6.537058 5.503425 7.625879 6.756817 7.725943 38 H 6.923155 5.325862 7.787045 6.401720 7.563812 39 H 8.796070 7.039210 9.685860 8.115584 9.387394 40 H 11.140774 10.253445 12.380300 11.584932 12.588973 41 H 11.208857 9.502343 12.145394 10.582884 11.865023 42 H 9.154334 8.590441 10.284704 9.784508 10.576825 43 H 2.914577 4.322621 4.251020 5.322148 5.296591 44 H 9.593368 8.244556 10.320357 9.074057 10.085470 45 H 1.084898 3.404083 2.129725 3.873926 3.387461 46 H 3.392555 1.084078 3.871955 2.146736 3.396552 47 H 2.146233 3.872647 1.084704 3.409374 2.159064 48 H 3.873946 2.147883 3.409572 1.084840 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381913 3.255970 0.000000 34 H 10.008966 2.600697 1.779371 0.000000 35 H 8.253092 3.058782 4.262089 4.741858 0.000000 36 H 9.983840 2.497243 4.715043 4.522370 1.776205 37 H 9.032249 2.474155 4.856139 4.871243 1.774242 38 H 8.734542 4.031692 2.595462 3.460915 3.485372 39 H 10.537625 4.316162 4.524812 4.583245 3.536796 40 H 13.947498 4.492443 6.144154 4.647946 6.436773 41 H 13.010789 5.802713 6.595948 6.117774 5.550451 42 H 11.854609 4.892595 3.584342 2.543418 6.828002 43 H 6.630596 5.142597 4.653996 5.377106 5.922965 44 H 11.073225 6.955231 4.764861 5.186555 7.110664 45 H 4.579425 6.841244 5.857576 7.035070 6.727617 46 H 4.595303 5.568493 4.589946 6.084813 3.764498 47 H 2.674651 8.952500 7.679108 9.101261 8.210250 48 H 2.674654 8.044131 6.782371 8.410706 6.042639 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982839 4.816677 0.000000 39 H 3.161983 4.703490 2.407647 0.000000 40 H 4.931736 6.133641 6.047648 4.950171 0.000000 41 H 4.514290 6.281918 4.762556 2.499033 4.299197 42 H 6.394104 7.165852 4.506810 5.344444 4.652579 43 H 6.815828 5.598847 6.651101 8.332570 9.348702 44 H 7.244149 8.325821 3.662556 4.640773 7.107258 45 H 8.026545 6.781242 7.418405 9.290174 11.169113 46 H 5.485048 4.852852 4.466683 6.038804 9.507828 47 H 9.749726 8.557192 8.798582 10.735933 13.276544 48 H 7.810310 7.145228 6.522282 8.103541 11.935150 41 42 43 44 45 41 H 0.000000 42 H 6.217581 0.000000 43 H 10.473565 7.597304 0.000000 44 H 5.767555 4.166306 9.282477 0.000000 45 H 11.639706 9.144920 2.246513 10.012390 0.000000 46 H 8.494035 8.085543 4.795917 7.557353 4.296972 47 H 13.190973 11.066842 4.697773 11.212871 2.451851 48 H 10.535503 10.230221 6.345092 9.101497 4.958735 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479516 4.305208 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760245 0.0623330 0.0596375 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4247381943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= 0.000002 -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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 821. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2618. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2346 2240. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000145 -0.000002997 -0.000001815 2 9 0.000000081 -0.000002522 -0.000000122 3 9 0.000001140 0.000001288 0.000000273 4 8 -0.000001081 0.000000740 0.000001010 5 7 0.000000619 -0.000002611 0.000002704 6 7 0.000000356 -0.000000097 -0.000001702 7 7 -0.000000033 0.000000102 0.000003558 8 7 0.000000164 -0.000001064 0.000005068 9 7 0.000000035 0.000002617 -0.000000489 10 6 0.000000815 0.000001043 -0.000000594 11 6 0.000000260 -0.000001256 -0.000001197 12 6 0.000000087 -0.000000186 0.000001712 13 6 0.000000039 0.000000385 -0.000000590 14 6 0.000000297 0.000000686 -0.000003043 15 6 0.000000037 -0.000001027 -0.000001449 16 6 -0.000001290 -0.000000872 -0.000000866 17 6 -0.000000443 0.000001593 0.000000203 18 6 -0.000000837 -0.000001169 -0.000001566 19 6 0.000001782 -0.000000563 0.000000824 20 6 0.000000017 0.000002087 0.000000671 21 6 -0.000000459 -0.000000639 0.000003170 22 6 0.000001034 -0.000002490 -0.000001420 23 6 -0.000001925 0.000000892 -0.000001568 24 6 0.000000743 -0.000000135 -0.000000851 25 6 -0.000001162 0.000000496 0.000005141 26 6 0.000000341 -0.000001222 -0.000000840 27 6 -0.000000223 0.000001350 -0.000001398 28 6 0.000000390 -0.000000409 -0.000000563 29 6 -0.000000479 0.000001894 -0.000000263 30 6 -0.000000114 0.000001228 -0.000001238 31 6 -0.000000767 0.000001583 0.000000739 32 1 0.000000432 -0.000001035 -0.000002086 33 1 0.000000158 -0.000001520 0.000001316 34 1 0.000000380 -0.000002374 0.000000477 35 1 -0.000000024 0.000002075 -0.000002211 36 1 0.000000109 0.000001597 -0.000002581 37 1 0.000000001 0.000000804 -0.000003694 38 1 -0.000000457 0.000001203 0.000001856 39 1 0.000000060 0.000002783 0.000000766 40 1 -0.000000148 -0.000001499 -0.000001000 41 1 -0.000000567 0.000003158 0.000000449 42 1 0.000000194 -0.000003067 0.000002930 43 1 0.000000860 -0.000003372 -0.000001982 44 1 -0.000000310 0.000000948 0.000005600 45 1 -0.000000134 -0.000002448 -0.000001599 46 1 -0.000000103 0.000001856 -0.000000424 47 1 0.000000258 -0.000001022 -0.000001163 48 1 -0.000000278 0.000003187 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005600 RMS 0.000001603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001461 RMS 0.000000309 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= -3.11D-10 DEPred=-2.67D-10 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.35D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00207 0.00310 0.00373 0.00502 Eigenvalues --- 0.00548 0.01014 0.01287 0.01386 0.01507 Eigenvalues --- 0.01804 0.01895 0.01951 0.02064 0.02074 Eigenvalues --- 0.02136 0.02146 0.02170 0.02176 0.02183 Eigenvalues --- 0.02185 0.02205 0.02213 0.02217 0.02238 Eigenvalues --- 0.02248 0.02269 0.02276 0.02287 0.02461 Eigenvalues --- 0.02492 0.02523 0.02912 0.03930 0.04622 Eigenvalues --- 0.04860 0.04934 0.05097 0.05488 0.05612 Eigenvalues --- 0.05693 0.05895 0.06145 0.06398 0.06772 Eigenvalues --- 0.07143 0.08152 0.09014 0.09383 0.12328 Eigenvalues --- 0.14210 0.15173 0.15911 0.15952 0.15996 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16018 Eigenvalues --- 0.16061 0.16115 0.16522 0.16587 0.17156 Eigenvalues --- 0.17679 0.18725 0.19934 0.21472 0.22049 Eigenvalues --- 0.22616 0.22768 0.23397 0.23702 0.23951 Eigenvalues --- 0.24339 0.24575 0.24773 0.24980 0.24997 Eigenvalues --- 0.25075 0.25454 0.25961 0.26674 0.27249 Eigenvalues --- 0.28029 0.28838 0.29085 0.29869 0.30857 Eigenvalues --- 0.31993 0.33060 0.33951 0.34449 0.34476 Eigenvalues --- 0.34516 0.34610 0.34815 0.35171 0.35350 Eigenvalues --- 0.35406 0.35422 0.35461 0.35489 0.35534 Eigenvalues --- 0.35593 0.35643 0.35900 0.36053 0.36371 Eigenvalues --- 0.37181 0.41257 0.41976 0.42547 0.42825 Eigenvalues --- 0.43057 0.44204 0.45099 0.45861 0.46496 Eigenvalues --- 0.46658 0.47012 0.47446 0.47683 0.48293 Eigenvalues --- 0.48355 0.48921 0.49538 0.51966 0.52931 Eigenvalues --- 0.53491 0.55007 0.56464 0.57086 0.61397 Eigenvalues --- 0.64752 0.65377 1.27290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-8.55990686D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.80080122D-04 Quartic linear search produced a step of 0.05841. Iteration 1 RMS(Cart)= 0.00007462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 -0.00000 -0.00000 -0.00000 3.30140 R2 3.23240 0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 0.00000 -0.00000 0.00000 0.00000 2.55181 R4 2.53086 -0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65394 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 -0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45360 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 -0.00000 -0.00000 2.50119 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 2.89046 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61654 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 2.62016 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61853 -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 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04367 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 0.00000 0.00000 0.00000 0.00000 2.64785 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69914 -0.00000 -0.00000 -0.00000 -0.00000 2.69913 A1 1.56373 -0.00000 0.00000 0.00000 0.00000 1.56373 A2 1.86931 -0.00000 -0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 0.00000 -0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 -0.00000 0.00000 -0.00000 -0.00000 1.91096 A5 2.27377 0.00000 0.00000 0.00000 0.00000 2.27378 A6 1.95566 -0.00000 -0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 0.00000 -0.00000 0.00000 0.00000 1.79351 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 -0.00001 -0.00001 1.93173 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90864 0.00000 -0.00000 0.00000 0.00000 1.90864 A14 1.92468 0.00000 -0.00000 0.00000 0.00000 1.92468 A15 1.94170 -0.00000 -0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 0.00000 0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92038 -0.00000 0.00000 -0.00000 -0.00000 1.92038 A19 1.90046 0.00000 -0.00000 0.00000 0.00000 1.90047 A20 1.87278 0.00000 -0.00000 0.00000 0.00000 1.87278 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89321 -0.00000 0.00000 0.00000 0.00000 1.89321 A23 1.87753 0.00000 -0.00000 0.00000 0.00000 1.87754 A24 1.89622 -0.00000 0.00000 -0.00000 -0.00000 1.89622 A25 1.94583 -0.00000 -0.00000 -0.00000 -0.00000 1.94583 A26 1.90580 0.00000 -0.00000 -0.00000 -0.00000 1.90580 A27 2.14682 0.00000 -0.00000 0.00000 0.00000 2.14683 A28 2.10647 -0.00000 0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 -0.00000 0.00000 0.00000 0.00000 2.02988 A30 1.92528 -0.00000 -0.00000 -0.00000 -0.00000 1.92527 A31 1.93063 -0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 -0.00000 -0.00000 -0.00000 -0.00000 1.92005 A33 1.89954 0.00000 0.00000 0.00000 0.00000 1.89954 A34 1.89642 0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10891 0.00000 -0.00000 0.00000 0.00000 2.10891 A38 2.19142 -0.00000 -0.00000 -0.00000 -0.00000 2.19141 A39 2.08243 0.00000 -0.00000 0.00000 0.00000 2.08243 A40 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 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 2.05653 -0.00000 -0.00000 -0.00000 -0.00000 2.05652 A44 2.09267 0.00000 0.00000 0.00000 0.00000 2.09268 A45 2.00046 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07747 0.00000 0.00000 0.00000 0.00000 2.07748 A47 2.20525 -0.00000 -0.00000 -0.00000 -0.00000 2.20524 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 0.00000 0.00000 0.00000 0.00000 2.11054 A50 2.12403 -0.00000 -0.00000 -0.00000 -0.00000 2.12402 A51 2.06654 0.00000 -0.00000 -0.00000 -0.00000 2.06654 A52 2.12154 0.00000 0.00000 0.00000 0.00000 2.12154 A53 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A54 1.92684 0.00000 -0.00000 0.00000 0.00000 1.92684 A55 2.14389 -0.00000 0.00000 -0.00000 -0.00000 2.14389 A56 2.21243 -0.00000 -0.00000 -0.00000 -0.00000 2.21243 A57 1.92232 -0.00000 -0.00000 -0.00000 -0.00000 1.92232 A58 2.10624 0.00000 0.00000 0.00000 0.00001 2.10624 A59 2.25463 -0.00000 -0.00000 -0.00000 -0.00000 2.25462 A60 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A62 2.12941 -0.00000 0.00000 -0.00000 -0.00000 2.12941 A63 2.12515 -0.00000 -0.00000 -0.00000 -0.00000 2.12514 A64 2.08552 0.00000 -0.00000 -0.00000 -0.00000 2.08552 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07252 A66 2.00197 0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12297 -0.00000 -0.00000 -0.00000 -0.00000 2.12297 A68 2.15824 0.00000 0.00000 0.00000 0.00000 2.15824 A69 2.10955 -0.00000 -0.00000 -0.00000 -0.00000 2.10955 A70 2.10203 -0.00000 -0.00000 -0.00000 -0.00000 2.10203 A71 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A72 2.11038 -0.00000 -0.00000 -0.00000 -0.00000 2.11037 A73 2.07364 0.00000 0.00000 -0.00000 -0.00000 2.07364 A74 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A75 2.09104 -0.00000 -0.00000 -0.00000 -0.00000 2.09104 A76 2.09886 0.00000 0.00000 0.00000 0.00000 2.09886 A77 2.09329 -0.00000 -0.00000 -0.00000 -0.00000 2.09329 A78 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A79 2.10002 0.00000 -0.00000 0.00000 0.00000 2.10002 A80 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A81 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A82 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A83 2.09588 0.00000 -0.00000 -0.00000 -0.00000 2.09588 A84 3.14152 0.00000 0.00000 0.00001 0.00001 3.14152 A85 3.14162 0.00000 -0.00000 0.00000 0.00000 3.14162 D1 0.00702 -0.00000 0.00000 -0.00000 0.00000 0.00702 D2 3.12438 -0.00000 0.00000 -0.00001 -0.00000 3.12438 D3 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14060 0.00000 0.00000 -0.00001 -0.00001 3.14059 D5 -2.81044 -0.00000 -0.00000 0.00000 0.00000 -2.81044 D6 -0.73040 -0.00000 -0.00000 0.00000 0.00000 -0.73040 D7 1.39088 0.00000 -0.00000 0.00000 0.00000 1.39089 D8 3.10529 0.00000 0.00000 0.00001 0.00002 3.10531 D9 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D10 -0.98487 -0.00000 0.00000 -0.00000 -0.00000 -0.98487 D11 1.10142 -0.00000 0.00000 -0.00000 0.00000 1.10142 D12 -3.12234 -0.00000 0.00000 -0.00000 0.00000 -3.12234 D13 2.11171 0.00000 0.00000 0.00001 0.00002 2.11173 D14 -2.08518 0.00000 0.00001 0.00001 0.00002 -2.08516 D15 -0.02576 0.00000 0.00001 0.00001 0.00002 -0.02574 D16 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D17 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D18 -3.10562 -0.00000 -0.00000 -0.00002 -0.00002 -3.10564 D19 0.04337 -0.00000 -0.00000 -0.00002 -0.00002 0.04335 D20 -0.00805 0.00000 -0.00000 0.00000 0.00000 -0.00805 D21 -3.12406 0.00000 -0.00000 0.00001 0.00001 -3.12405 D22 0.00504 -0.00000 -0.00000 -0.00000 -0.00000 0.00504 D23 -3.13748 -0.00000 -0.00000 0.00000 0.00000 -3.13748 D24 0.00513 0.00000 -0.00000 -0.00000 -0.00000 0.00513 D25 -3.14132 -0.00000 0.00000 -0.00000 0.00000 -3.14132 D26 0.00782 0.00000 -0.00000 0.00000 0.00000 0.00782 D27 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 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 -0.92382 0.00000 -0.00000 0.00001 0.00001 -0.92381 D31 1.24465 0.00000 -0.00000 0.00000 0.00000 1.24465 D32 -2.99029 0.00000 -0.00000 0.00000 0.00000 -2.99028 D33 -2.99435 0.00000 -0.00000 0.00001 0.00000 -2.99435 D34 -0.82588 -0.00000 -0.00000 0.00000 0.00000 -0.82588 D35 1.22237 0.00000 -0.00000 0.00000 0.00000 1.22237 D36 1.17279 -0.00000 -0.00000 0.00000 0.00000 1.17279 D37 -2.94193 -0.00000 -0.00000 -0.00000 -0.00000 -2.94193 D38 -0.89368 -0.00000 -0.00000 -0.00000 -0.00000 -0.89368 D39 1.16674 -0.00000 -0.00000 -0.00001 -0.00001 1.16674 D40 -0.91776 -0.00000 -0.00000 -0.00001 -0.00001 -0.91777 D41 -3.01879 -0.00000 -0.00000 -0.00001 -0.00001 -3.01880 D42 -3.06522 -0.00000 -0.00000 -0.00001 -0.00001 -3.06523 D43 1.13346 -0.00000 -0.00000 -0.00001 -0.00001 1.13345 D44 -0.96757 -0.00000 -0.00000 -0.00001 -0.00001 -0.96757 D45 -0.95881 0.00000 -0.00000 -0.00000 -0.00000 -0.95881 D46 -3.04331 0.00000 -0.00000 -0.00000 -0.00000 -3.04332 D47 1.13884 0.00000 -0.00000 -0.00000 -0.00000 1.13884 D48 -3.09551 -0.00000 -0.00000 -0.00000 -0.00000 -3.09552 D49 0.05008 -0.00000 -0.00000 -0.00000 -0.00000 0.05007 D50 1.12705 0.00000 -0.00000 0.00000 0.00000 1.12705 D51 -2.01055 0.00000 -0.00000 0.00000 0.00000 -2.01055 D52 -0.98595 -0.00000 -0.00000 -0.00000 -0.00000 -0.98595 D53 2.15964 -0.00000 -0.00000 -0.00000 -0.00000 2.15964 D54 1.12688 0.00000 0.00000 0.00001 0.00001 1.12689 D55 -0.97568 0.00000 0.00000 0.00001 0.00002 -0.97567 D56 -3.06444 0.00000 0.00000 0.00001 0.00002 -3.06442 D57 -1.06920 0.00000 0.00000 0.00002 0.00002 -1.06918 D58 3.11142 0.00000 0.00000 0.00002 0.00002 3.11144 D59 1.02267 0.00000 0.00000 0.00002 0.00002 1.02269 D60 -3.11722 0.00000 0.00000 0.00001 0.00002 -3.11721 D61 1.06340 0.00000 0.00000 0.00002 0.00002 1.06342 D62 -1.02536 0.00000 0.00000 0.00002 0.00002 -1.02534 D63 1.91820 0.00000 -0.00000 0.00001 0.00001 1.91821 D64 -1.25070 0.00000 -0.00000 0.00001 0.00001 -1.25069 D65 -2.18487 -0.00000 -0.00000 0.00001 0.00001 -2.18486 D66 0.92942 -0.00000 -0.00000 0.00000 0.00000 0.92943 D67 -0.11971 0.00000 -0.00000 0.00001 0.00001 -0.11970 D68 2.99458 -0.00000 -0.00000 0.00001 0.00001 2.99458 D69 -0.00176 -0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D70 3.14074 0.00000 -0.00000 0.00000 -0.00000 3.14074 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 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D74 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 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 0.00300 0.00000 -0.00000 0.00000 0.00000 0.00300 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 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 -0.00776 0.00000 -0.00000 0.00000 0.00000 -0.00775 D85 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D86 3.13871 -0.00000 -0.00000 0.00001 0.00001 3.13872 D87 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14026 D88 -0.00187 0.00000 -0.00000 0.00001 0.00001 -0.00187 D89 -3.11779 0.00000 -0.00000 0.00012 0.00012 -3.11767 D90 0.02406 0.00000 -0.00000 0.00012 0.00012 0.02418 D91 0.02275 0.00000 -0.00000 0.00013 0.00012 0.02287 D92 -3.11858 -0.00000 -0.00000 0.00012 0.00012 -3.11846 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 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 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 3.13805 -0.00000 -0.00000 -0.00000 -0.00000 3.13805 D101 -3.14105 -0.00000 0.00000 0.00001 0.00001 -3.14104 D102 0.00216 -0.00000 -0.00000 0.00002 0.00002 0.00218 D103 0.00028 0.00000 0.00000 0.00001 0.00001 0.00029 D104 -3.13969 0.00000 -0.00000 0.00002 0.00002 -3.13968 D105 3.14132 0.00000 -0.00000 -0.00001 -0.00001 3.14132 D106 0.00074 0.00000 -0.00000 -0.00000 -0.00000 0.00074 D107 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 D108 -3.14060 -0.00000 -0.00000 -0.00001 -0.00001 -3.14060 D109 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D111 3.13963 -0.00000 0.00000 -0.00001 -0.00001 3.13962 D112 -0.00113 -0.00000 0.00000 -0.00001 -0.00001 -0.00114 D113 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D114 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D118 -3.14126 0.00000 -0.00000 0.00000 -0.00000 -3.14126 D119 3.14096 -0.00000 -0.00000 -0.00001 -0.00001 3.14096 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D121 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00007 D122 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 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 0.000494 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-7.463810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750577 -1.701838 2.561335 2 9 0 -3.564248 -1.135579 1.728463 3 9 0 -6.998813 -1.092780 -1.443510 4 8 0 -0.864740 0.296200 -1.249988 5 7 0 -2.135469 2.031963 0.742162 6 7 0 1.550913 -1.020058 0.227172 7 7 0 -1.833405 2.739950 -0.366352 8 7 0 -3.515188 3.729899 0.758922 9 7 0 8.659123 0.912148 -1.677926 10 6 0 -1.554870 -0.207084 -0.135191 11 6 0 -0.884138 -1.560289 0.255192 12 6 0 -1.433936 0.798789 1.032324 13 6 0 -3.029921 -0.450666 -0.476117 14 6 0 -0.801631 -2.504769 -0.945105 15 6 0 0.479659 -1.381954 0.865349 16 6 0 -3.962320 -0.898720 0.460037 17 6 0 -3.507813 -0.232510 -1.769780 18 6 0 2.650891 -0.965792 1.052965 19 6 0 -5.297015 -1.122028 0.166978 20 6 0 -4.838944 -0.442740 -2.115092 21 6 0 -3.139703 2.632641 1.396790 22 6 0 2.402117 -1.304680 2.359972 23 6 0 -5.712470 -0.884488 -1.134340 24 6 0 3.947681 -0.566707 0.488208 25 6 0 -2.690673 3.745922 -0.313155 26 6 0 5.110957 -0.519418 1.270989 27 6 0 4.033203 -0.222110 -0.868457 28 6 0 6.322968 -0.140137 0.719917 29 6 0 5.240357 0.158697 -1.431339 30 6 0 6.394667 0.201900 -0.638234 31 6 0 7.642965 0.593453 -1.211417 32 1 0 -1.525480 -2.012162 1.018131 33 1 0 -0.376740 1.029775 1.186505 34 1 0 -1.850093 0.392461 1.954115 35 1 0 -0.146613 -2.087230 -1.711198 36 1 0 -1.792607 -2.665293 -1.377349 37 1 0 -0.401490 -3.472715 -0.632583 38 1 0 -1.066326 1.250093 -1.305959 39 1 0 -2.801640 0.104930 -2.520025 40 1 0 -5.984073 -1.468743 0.929593 41 1 0 -5.197505 -0.270271 -3.123560 42 1 0 -3.552417 2.246712 2.318599 43 1 0 3.084743 -1.344426 3.196739 44 1 0 -2.712035 4.513879 -1.074308 45 1 0 5.076519 -0.782054 2.323053 46 1 0 3.134763 -0.257391 -1.474086 47 1 0 7.216332 -0.107453 1.334258 48 1 0 5.295477 0.423491 -2.481922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430806 0.000000 3 F 8.744300 4.675412 0.000000 4 O 4.596476 4.267142 6.292342 0.000000 5 N 5.057660 3.612135 6.180073 2.931942 0.000000 6 N 2.560015 5.332175 8.711733 3.122486 4.813466 7 N 5.914203 4.733264 6.521620 2.773271 1.349553 8 N 7.137872 4.961380 6.343863 4.780260 2.187897 9 N 9.346089 12.853307 15.787516 9.553350 11.119084 10 C 3.849757 2.893598 5.668569 1.404403 2.473899 11 C 2.830304 3.087701 6.363443 2.390083 3.835002 12 C 3.655558 2.960510 6.377746 2.405312 1.448123 13 C 5.008364 2.369554 4.135247 2.417580 2.906491 14 C 3.917801 4.081017 6.375515 2.818220 5.020750 15 C 1.747024 4.142325 7.832114 3.016332 4.302197 16 C 5.222246 1.350358 3.589072 3.734571 3.464951 17 C 6.249109 3.613367 3.610208 2.745096 3.649797 18 C 2.535378 6.254046 9.968215 4.388152 5.656181 19 C 6.530121 2.332573 2.343213 4.864589 4.502651 20 C 7.395745 4.108259 2.353425 4.133853 4.647239 21 C 5.939541 3.806537 6.069498 4.199982 1.340835 22 C 1.710516 6.002076 10.143415 5.125132 5.860049 23 C 7.489796 3.587971 1.339273 4.990780 4.982156 24 C 3.975909 7.634850 11.128074 5.188962 6.619841 25 C 7.055706 5.362871 6.576535 4.014009 2.087966 26 C 4.698513 8.709083 12.423518 6.536782 7.700643 27 C 4.972796 8.080822 11.081251 4.940046 6.762207 28 C 6.072996 9.988249 13.529886 7.465525 8.732907 29 C 6.289766 9.443546 12.302993 6.109337 7.914293 30 C 6.761451 10.323279 13.479985 7.285748 8.832771 31 C 8.185782 11.714694 14.740384 8.512983 10.074897 32 H 2.767348 2.330138 6.071435 3.302950 4.099170 33 H 3.259250 3.891360 7.434653 2.590902 2.072425 34 H 3.393860 2.307413 6.345008 3.353574 2.058697 35 H 4.382695 4.941370 6.929158 2.531632 5.190595 36 H 4.786362 3.889062 5.438912 3.106059 5.164697 37 H 3.829409 4.586914 7.060196 3.847143 5.932797 38 H 5.193361 4.597691 6.379842 0.976566 2.439096 39 H 6.457777 4.491112 4.495515 2.324040 3.846961 40 H 6.933428 2.569969 2.608192 5.837223 5.205941 41 H 8.351472 5.192149 2.596883 4.754368 5.442440 42 H 5.845145 3.433408 6.097812 4.874722 2.130495 43 H 2.445366 6.812382 11.102854 6.169559 6.683978 44 H 7.990163 6.363816 7.067348 4.607838 3.129201 45 H 4.429058 8.668412 12.652952 7.016253 7.901308 46 H 4.904630 7.476917 10.167998 4.043848 6.158591 47 H 6.771542 10.836667 14.517480 8.493821 9.611653 48 H 7.113900 9.932410 12.430887 6.283481 8.258381 6 7 8 9 10 6 N 0.000000 7 N 5.093480 0.000000 8 N 6.964929 2.252696 0.000000 9 N 7.608513 10.730994 12.731528 0.000000 10 C 3.230808 2.969179 4.487998 10.390302 0.000000 11 C 2.494415 4.447412 5.929777 10.046080 1.559950 12 C 3.586892 2.425691 3.605242 10.451227 1.545800 13 C 4.669353 3.409358 4.386107 11.829428 1.533407 14 C 3.018785 5.376485 7.009864 10.085546 2.550036 15 C 1.298392 4.884408 6.488542 8.867626 2.553567 16 C 5.519483 4.295942 4.659762 12.928688 2.574582 17 C 5.495339 3.689006 4.700540 12.221007 2.546863 18 C 1.376528 5.987979 7.756063 6.861726 4.435739 19 C 6.848951 5.214969 5.202548 14.223760 3.864204 20 C 6.830064 4.713902 5.236717 13.572939 3.841964 21 C 6.059051 2.196953 1.323571 12.313662 3.594816 22 C 2.313956 6.459993 7.932518 7.769754 4.805028 23 C 7.391131 5.364093 5.450235 14.493657 4.329297 24 C 2.453195 6.714552 8.615598 5.392294 5.549417 25 C 6.402935 1.322769 1.352565 11.777553 4.116792 26 C 3.743542 7.844012 9.629605 4.830628 6.819688 27 C 2.828230 6.591129 8.674384 4.831244 5.635997 28 C 4.877455 8.717872 10.572039 3.509213 7.924394 29 C 4.213326 7.604943 9.706198 3.509482 6.927402 30 C 5.069917 8.614916 10.611505 2.590980 7.975930 31 C 6.464213 9.753110 11.756866 1.162659 9.295122 32 H 3.327774 4.959252 6.082548 10.933731 2.142270 33 H 2.972875 2.730922 4.162133 9.479749 2.159790 34 H 4.067479 3.300840 3.916570 11.131281 2.193584 35 H 2.788858 5.287300 7.161549 9.302601 2.828769 36 H 4.057143 5.499130 6.959125 11.051113 2.764465 37 H 3.250628 6.381101 7.969256 10.120004 3.498860 38 H 3.788670 1.921183 4.050938 9.738425 1.932030 39 H 5.268530 3.538236 4.939742 11.519976 2.709100 40 H 7.580945 6.051497 5.757639 15.062902 4.726879 41 H 7.571706 5.289687 5.822819 13.981921 4.712020 42 H 6.410135 3.226027 2.152632 12.918010 4.004047 43 H 3.358002 7.318875 8.674723 7.741331 5.824201 44 H 7.105704 2.102383 2.149514 11.943201 4.950602 45 H 4.108437 8.208803 9.829631 5.631448 7.095694 46 H 2.446328 5.907099 8.068870 5.650480 4.877277 47 H 5.844267 9.638336 11.411477 3.492061 8.893998 48 H 4.841981 7.788618 9.953051 3.492752 7.268564 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526598 0.000000 14 C 1.529563 3.901734 3.066686 0.000000 15 C 1.504672 2.906091 3.870914 2.485993 0.000000 16 C 3.155129 3.098674 1.395173 3.813630 4.486532 17 C 3.570319 3.635427 1.396258 3.628591 4.915797 18 C 3.672369 4.449718 5.905512 4.275587 2.218702 19 C 4.435464 4.400197 2.450309 4.832926 5.824538 20 C 4.744224 4.800178 2.441079 4.681958 6.168687 21 C 4.896068 2.530907 3.609240 6.110977 5.431315 22 C 3.910870 4.571929 6.187065 4.756863 2.436332 23 C 5.069546 5.082687 2.795984 5.174694 6.526001 24 C 4.938418 5.578749 7.044879 5.326015 3.582463 25 C 5.634045 3.474952 4.213430 6.560410 6.142881 26 C 6.168988 6.680588 8.326524 6.619017 4.728365 27 C 5.218577 5.877483 7.077703 5.347151 4.120557 28 C 7.360379 7.819766 9.434164 7.689193 5.975577 29 C 6.580937 7.143216 8.347530 6.620883 5.505689 30 C 7.542183 8.027083 9.448544 7.694604 6.305289 31 C 8.916335 9.352361 10.749015 8.998950 7.715448 32 H 1.094343 2.812477 2.633323 2.149631 2.107389 33 H 2.798790 1.093064 3.463435 4.149373 2.579340 34 H 2.762723 1.089948 2.829997 4.230684 3.124372 35 H 2.165248 4.184880 3.537969 1.091002 2.743761 36 H 2.170608 4.234977 2.692162 1.092994 3.440908 37 H 2.162976 4.699319 4.008230 1.093023 2.718732 38 H 3.220036 2.409644 2.727072 3.781438 3.745974 39 H 3.761862 3.869269 2.130342 3.645675 4.943532 40 H 5.145147 5.084880 3.426299 5.607633 6.464634 41 H 5.628965 5.707777 3.426356 5.390951 7.026907 42 H 5.086316 2.870356 3.919092 6.387108 5.615762 43 H 4.944827 5.449452 7.188727 5.796997 3.496177 44 H 6.481071 4.457951 5.010547 7.275146 6.979256 45 H 6.356974 6.822834 8.582513 6.942712 4.859619 46 H 4.565031 5.317012 6.247929 4.563522 3.713108 47 H 8.300164 8.702849 10.410617 8.673543 6.872190 48 H 7.043778 7.601037 8.608115 6.936226 6.136444 16 17 18 19 20 16 C 0.000000 17 C 2.371181 0.000000 18 C 6.640077 6.814340 0.000000 19 C 1.384615 2.782718 7.998662 0.000000 20 C 2.758202 1.391168 8.149099 2.424687 0.000000 21 C 3.744959 4.286229 6.826267 4.501552 4.967767 22 C 6.654368 7.289147 1.372954 8.007447 8.555823 23 C 2.367543 2.385241 8.645040 1.386527 1.385664 24 C 7.917016 7.797088 1.469654 9.266929 9.165006 25 C 4.877255 4.314788 7.252506 5.542606 5.040529 26 C 9.117339 9.143948 2.509723 10.483695 10.510564 27 C 8.133332 7.594696 2.481071 9.430532 8.962018 28 C 10.316499 10.141567 3.778462 11.674496 11.520292 29 C 9.454348 8.763450 3.760528 10.734573 10.120353 30 C 10.473049 9.976383 4.270775 11.793921 11.348599 31 C 11.819601 11.195259 5.699076 13.125773 12.557403 32 H 2.736679 3.856067 4.305599 3.967527 4.822781 33 H 4.135606 4.487382 3.628592 5.466149 5.742831 34 H 2.891526 4.123835 4.787043 4.167590 5.117542 35 H 4.548234 3.839411 4.089529 5.566489 4.988532 36 H 3.347300 3.002394 5.342228 4.128860 3.842418 37 H 4.527557 4.630484 4.294504 5.489188 5.574009 38 H 4.015336 2.893803 4.928730 5.069046 4.213435 39 H 3.351904 1.084164 6.606270 3.866822 2.148144 40 H 2.152416 3.866104 8.650479 1.083440 3.410881 41 H 3.842239 2.165457 8.917647 3.400447 1.084121 42 H 3.676414 4.781566 7.099510 4.361364 5.342838 43 H 7.572932 8.328534 2.219766 8.915312 9.581932 44 H 5.763129 4.862627 7.956950 6.323476 5.493182 45 H 9.229575 9.525966 2.744185 10.600681 10.868702 46 H 7.383815 6.649200 2.668698 8.633398 8.001578 47 H 11.240669 11.165034 4.653936 12.608559 12.543529 48 H 9.803579 8.856375 4.628106 11.027519 10.177987 21 22 23 24 25 21 C 0.000000 22 C 6.866002 0.000000 23 C 5.039439 8.844958 0.000000 24 C 7.828944 2.537100 9.800621 0.000000 25 C 2.089243 7.654456 5.589839 7.956676 0.000000 26 C 8.833159 3.023299 11.093487 1.402923 9.031504 27 C 8.045590 3.775600 9.771774 1.402356 7.827141 28 C 9.883754 4.406701 12.200168 2.424384 9.869874 29 C 9.183905 4.956926 11.006400 2.425258 8.776090 30 C 10.047588 5.215312 12.165900 2.801315 9.757519 31 C 11.279492 6.619986 13.437183 4.229635 10.841079 32 H 4.931865 4.210355 4.841039 5.685565 6.023747 33 H 3.201150 3.814283 6.125417 4.662295 3.870493 34 H 2.644260 4.596335 5.107554 6.056655 4.134342 35 H 6.394948 4.866501 5.723470 4.890054 6.515553 36 H 6.130140 5.780531 4.312267 6.390248 6.560694 37 H 6.992248 4.638531 5.929349 5.349425 7.579651 38 H 3.676301 5.656502 5.115911 5.626728 3.139001 39 H 4.673869 7.271895 3.372240 7.419832 4.259039 40 H 5.012990 8.508883 2.162161 9.982396 6.291553 41 H 5.752827 9.428328 2.144633 9.837030 5.505669 42 H 1.081205 6.933294 5.137414 8.216881 3.149025 43 H 7.602671 1.080620 9.816351 2.947143 8.460877 44 H 3.135009 8.473750 6.176453 8.520893 1.081465 45 H 8.945636 2.725239 11.329887 2.165018 9.369174 46 H 7.480851 4.041483 8.875934 2.146418 7.163099 47 H 10.712585 5.065779 13.185283 3.407462 10.756915 48 H 9.543427 5.899326 11.166990 3.408624 8.917437 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451510 1.428320 32 H 6.806947 6.136975 8.074128 7.515922 8.388942 33 H 5.702803 5.023712 6.817074 6.258088 7.061658 34 H 7.053680 6.554218 8.282863 7.860688 8.644805 35 H 6.244479 4.654004 7.180319 5.843112 7.012826 36 H 7.699199 6.337837 8.754284 7.578945 8.706236 37 H 6.537019 5.503505 7.625855 6.756892 7.725968 38 H 6.923197 5.325784 7.787078 6.401649 7.563794 39 H 8.796067 7.039156 9.685854 8.115531 9.387365 40 H 11.140802 10.253433 12.380324 11.584921 12.588977 41 H 11.208859 9.502303 12.145392 10.582843 11.865001 42 H 9.154399 8.590345 10.284749 9.784411 10.576795 43 H 2.914566 4.322614 4.251007 5.322138 5.296578 44 H 9.593419 8.244403 10.320387 9.073897 10.085402 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871957 2.146737 3.396553 47 H 2.146234 3.872649 1.084704 3.409375 2.159064 48 H 3.873947 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381890 3.255969 0.000000 34 H 10.008952 2.600702 1.779371 0.000000 35 H 8.253082 3.058782 4.262084 4.741859 0.000000 36 H 9.983835 2.497251 4.715035 4.522368 1.776206 37 H 9.032277 2.474151 4.856141 4.871246 1.774243 38 H 8.734521 4.031691 2.595467 3.460911 3.485372 39 H 10.537594 4.316158 4.524803 4.583236 3.536798 40 H 13.947499 4.492460 6.144166 4.647959 6.436788 41 H 13.010763 5.802720 6.595950 6.117775 5.550460 42 H 11.854571 4.892616 3.584340 2.543423 6.828017 43 H 6.630581 5.142603 4.654003 5.377127 5.922945 44 H 11.073145 6.955244 4.764856 5.186556 7.110672 45 H 4.579426 6.841226 5.857687 7.035165 6.727539 46 H 4.595303 5.568504 4.589793 6.084707 3.764567 47 H 2.674649 8.952493 7.679184 9.101329 8.210194 48 H 2.674653 8.044143 6.782255 8.410621 6.042688 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982817 4.816675 0.000000 39 H 3.161961 4.703477 2.407628 0.000000 40 H 4.931744 6.133639 6.047645 4.950171 0.000000 41 H 4.514279 6.281908 4.762543 2.499039 4.299195 42 H 6.394118 7.165867 4.506808 5.344453 4.652622 43 H 6.815829 5.598853 6.651105 8.332559 9.348735 44 H 7.244148 8.325828 3.662556 4.640792 7.107293 45 H 8.026484 6.781152 7.418483 9.290185 11.169153 46 H 5.485101 4.852991 4.466534 6.038721 9.507798 47 H 9.749684 8.557141 8.798642 10.735939 13.276580 48 H 7.810352 7.145341 6.522169 8.103471 11.935126 41 42 43 44 45 41 H 0.000000 42 H 6.217605 0.000000 43 H 10.473568 7.597322 0.000000 44 H 5.767589 4.166306 9.282468 0.000000 45 H 11.639720 9.145052 2.246499 10.012518 0.000000 46 H 8.493975 8.085380 4.795911 7.557108 4.296970 47 H 13.190982 11.066932 4.697762 11.212955 2.451857 48 H 10.535448 10.230071 6.345082 9.101257 4.958736 46 47 48 46 H 0.000000 47 H 4.956661 0.000000 48 H 2.479519 4.305208 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760226 0.0623332 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4237190645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= -0.000001 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3331. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1019. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2714 1894. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 5 cycles NFock= 5 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 0.000000804 -0.000002777 -0.000001598 2 9 0.000000572 -0.000002193 -0.000000635 3 9 0.000000153 0.000001192 -0.000000111 4 8 -0.000000309 0.000001710 0.000000986 5 7 0.000000004 -0.000001139 0.000002030 6 7 0.000000067 -0.000000022 -0.000001371 7 7 -0.000000120 0.000000345 0.000003834 8 7 -0.000000334 -0.000000922 0.000005223 9 7 -0.000000120 0.000002509 -0.000000103 10 6 -0.000000100 0.000000313 -0.000000652 11 6 0.000000128 -0.000000426 -0.000001480 12 6 -0.000000063 -0.000001376 0.000001458 13 6 0.000000069 0.000000160 0.000000929 14 6 0.000000041 0.000001188 -0.000002484 15 6 0.000000123 -0.000001125 -0.000001880 16 6 0.000000100 -0.000000695 -0.000000997 17 6 -0.000000351 0.000001735 0.000000182 18 6 0.000000373 -0.000001113 -0.000001360 19 6 0.000000336 -0.000000612 -0.000000303 20 6 0.000000042 0.000002174 0.000000216 21 6 -0.000000074 -0.000001479 0.000003755 22 6 0.000000112 -0.000002646 -0.000001906 23 6 -0.000000743 0.000000758 -0.000000139 24 6 0.000000006 -0.000000300 -0.000001174 25 6 -0.000000135 -0.000000362 0.000004401 26 6 0.000000021 -0.000001150 -0.000001122 27 6 -0.000000200 0.000001060 -0.000000192 28 6 0.000000379 -0.000000324 -0.000000961 29 6 -0.000000194 0.000002024 -0.000000814 30 6 -0.000000322 0.000001045 -0.000000348 31 6 -0.000000144 0.000001905 -0.000000286 32 1 0.000000076 -0.000001276 -0.000001957 33 1 0.000000114 -0.000001477 0.000001285 34 1 0.000000241 -0.000002396 0.000000805 35 1 -0.000000085 0.000001894 -0.000002254 36 1 -0.000000006 0.000001384 -0.000002753 37 1 0.000000185 0.000000643 -0.000003774 38 1 -0.000000078 0.000001244 0.000001577 39 1 -0.000000515 0.000002626 0.000000573 40 1 0.000000130 -0.000001461 -0.000000865 41 1 -0.000000399 0.000003203 0.000000532 42 1 0.000000231 -0.000003108 0.000003132 43 1 0.000000443 -0.000003473 -0.000001772 44 1 -0.000000449 0.000001028 0.000005648 45 1 0.000000359 -0.000002291 -0.000001544 46 1 -0.000000235 0.000001888 -0.000000618 47 1 0.000000144 -0.000001037 -0.000001094 48 1 -0.000000276 0.000003151 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005648 RMS 0.000001541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000531 RMS 0.000000121 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= -1.05D-11 DEPred=-7.46D-11 R= 1.40D-01 Trust test= 1.40D-01 RLast= 2.58D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00056 0.00193 0.00278 0.00370 0.00500 Eigenvalues --- 0.00553 0.01010 0.01277 0.01402 0.01509 Eigenvalues --- 0.01802 0.01899 0.01947 0.02067 0.02074 Eigenvalues --- 0.02136 0.02147 0.02162 0.02176 0.02183 Eigenvalues --- 0.02186 0.02205 0.02213 0.02218 0.02239 Eigenvalues --- 0.02248 0.02269 0.02277 0.02287 0.02463 Eigenvalues --- 0.02487 0.02521 0.02901 0.03893 0.04620 Eigenvalues --- 0.04862 0.04945 0.05235 0.05510 0.05609 Eigenvalues --- 0.05694 0.05866 0.06277 0.06420 0.07062 Eigenvalues --- 0.07190 0.08135 0.08864 0.09354 0.12338 Eigenvalues --- 0.13763 0.15139 0.15747 0.15947 0.15996 Eigenvalues --- 0.16001 0.16004 0.16008 0.16015 0.16020 Eigenvalues --- 0.16081 0.16095 0.16544 0.16727 0.17061 Eigenvalues --- 0.17692 0.18671 0.19822 0.21085 0.22036 Eigenvalues --- 0.22540 0.22779 0.23244 0.23650 0.23900 Eigenvalues --- 0.24362 0.24626 0.24679 0.24980 0.24986 Eigenvalues --- 0.25086 0.25453 0.25948 0.26676 0.27114 Eigenvalues --- 0.28045 0.28928 0.29181 0.29996 0.30957 Eigenvalues --- 0.32002 0.33119 0.33926 0.34447 0.34477 Eigenvalues --- 0.34523 0.34614 0.34815 0.35138 0.35318 Eigenvalues --- 0.35407 0.35421 0.35459 0.35514 0.35537 Eigenvalues --- 0.35581 0.35649 0.35878 0.36044 0.36345 Eigenvalues --- 0.37204 0.41298 0.41954 0.42596 0.42879 Eigenvalues --- 0.42950 0.44144 0.45218 0.45869 0.46368 Eigenvalues --- 0.46643 0.47023 0.47498 0.47685 0.48216 Eigenvalues --- 0.48701 0.48923 0.49597 0.52122 0.53106 Eigenvalues --- 0.53264 0.55011 0.56450 0.57118 0.61325 Eigenvalues --- 0.64881 0.65278 1.27223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.51247837D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.64923616D-04 Quartic linear search produced a step of -0.51514. Iteration 1 RMS(Cart)= 0.00020350 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 0.00000 0.00000 3.23241 R3 2.55181 0.00000 -0.00000 0.00000 0.00000 2.55181 R4 2.53086 -0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 -0.00000 0.00000 0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 -0.00000 2.73655 R9 2.53381 0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 -0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 0.00000 -0.00000 0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 0.00000 -0.00000 -0.00000 2.50119 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 2.89046 -0.00000 -0.00000 0.00000 -0.00000 2.89046 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 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 0.00000 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 2.61654 0.00000 0.00000 -0.00000 -0.00000 2.61654 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 2.77725 R34 2.62016 0.00000 -0.00000 0.00000 0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 0.00000 0.00000 2.04740 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 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65007 -0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 0.00000 -0.00000 0.00000 0.00000 2.64785 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69913 0.00000 0.00000 -0.00000 -0.00000 2.69913 A1 1.56373 -0.00000 -0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 0.00000 0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 -0.00000 0.00000 0.00000 0.00000 2.09774 A4 1.91096 0.00000 0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 -0.00000 -0.00000 0.00000 0.00000 2.27378 A6 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 -0.00000 0.00000 -0.00000 1.79351 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 1.90864 -0.00000 -0.00000 0.00000 0.00000 1.90864 A14 1.92468 0.00000 -0.00000 0.00000 0.00000 1.92468 A15 1.94170 0.00000 0.00000 -0.00000 0.00000 1.94170 A16 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 -0.00000 0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 -0.00000 -0.00000 0.00000 0.00000 1.90047 A20 1.87278 0.00000 -0.00000 0.00000 0.00000 1.87278 A21 1.94431 -0.00000 -0.00000 0.00000 0.00000 1.94431 A22 1.89321 0.00000 -0.00000 0.00000 -0.00000 1.89321 A23 1.87754 0.00000 -0.00000 0.00000 0.00000 1.87754 A24 1.89622 -0.00000 0.00000 -0.00000 -0.00000 1.89622 A25 1.94583 0.00000 0.00000 -0.00000 -0.00000 1.94583 A26 1.90580 0.00000 0.00000 -0.00000 0.00000 1.90580 A27 2.14683 -0.00000 -0.00000 0.00000 0.00000 2.14683 A28 2.10647 0.00000 0.00000 -0.00000 -0.00000 2.10646 A29 2.02988 -0.00000 -0.00000 0.00000 -0.00000 2.02988 A30 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 -0.00000 0.00000 -0.00000 -0.00000 1.92005 A33 1.89954 -0.00000 -0.00000 0.00000 0.00000 1.89954 A34 1.89642 -0.00000 -0.00000 0.00000 0.00000 1.89642 A35 1.89118 -0.00000 -0.00000 0.00000 0.00000 1.89118 A36 1.98258 -0.00000 -0.00000 0.00000 0.00000 1.98258 A37 2.10891 0.00000 -0.00000 0.00000 0.00000 2.10891 A38 2.19141 -0.00000 0.00000 -0.00000 -0.00000 2.19141 A39 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-0.00000 -0.00000 1.92232 A58 2.10624 -0.00000 -0.00000 0.00000 0.00000 2.10624 A59 2.25462 0.00000 0.00000 -0.00000 -0.00000 2.25462 A60 2.06896 0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08481 0.00000 -0.00000 0.00000 0.00000 2.08481 A62 2.12941 -0.00000 0.00000 -0.00000 -0.00000 2.12941 A63 2.12514 0.00000 0.00000 -0.00001 -0.00000 2.12514 A64 2.08552 -0.00000 0.00000 0.00000 0.00000 2.08553 A65 2.07252 -0.00000 -0.00000 0.00000 0.00000 2.07252 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15824 -0.00000 -0.00000 0.00000 0.00000 2.15824 A69 2.10955 0.00000 0.00000 -0.00000 0.00000 2.10955 A70 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A71 2.07160 0.00000 -0.00000 0.00000 0.00000 2.07160 A72 2.11037 0.00000 0.00000 -0.00000 -0.00000 2.11037 A73 2.07364 -0.00000 0.00000 0.00000 0.00000 2.07364 A74 2.09917 -0.00000 -0.00000 0.00000 -0.00000 2.09917 A75 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 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-0.00083 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00021 D118 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14096 0.00000 0.00000 0.00001 0.00001 3.14097 D120 -0.00050 0.00000 0.00000 0.00001 0.00001 -0.00049 D121 0.00007 0.00000 -0.00000 -0.00001 -0.00001 0.00006 D122 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 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 0.001370 0.000006 NO RMS Displacement 0.000204 0.000004 NO Predicted change in Energy=-2.765872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750579 -1.701763 2.561306 2 9 0 -3.564262 -1.135679 1.728417 3 9 0 -6.998798 -1.092805 -1.443585 4 8 0 -0.864759 0.296300 -1.249946 5 7 0 -2.135537 2.031952 0.742270 6 7 0 1.550927 -1.020032 0.227132 7 7 0 -1.833480 2.739994 -0.366211 8 7 0 -3.515279 3.729870 0.759105 9 7 0 8.659220 0.911909 -1.677964 10 6 0 -1.554886 -0.207046 -0.135177 11 6 0 -0.884125 -1.560254 0.255152 12 6 0 -1.433982 0.798780 1.032383 13 6 0 -3.029929 -0.450645 -0.476126 14 6 0 -0.801600 -2.504685 -0.945182 15 6 0 0.479670 -1.381913 0.865311 16 6 0 -3.962328 -0.898767 0.459998 17 6 0 -3.507815 -0.232438 -1.769782 18 6 0 2.650900 -0.965746 1.052931 19 6 0 -5.297013 -1.122091 0.166917 20 6 0 -4.838938 -0.442681 -2.115117 21 6 0 -3.139781 2.632587 1.396923 22 6 0 2.402119 -1.304608 2.359944 23 6 0 -5.712463 -0.884497 -1.134394 24 6 0 3.947703 -0.566697 0.488175 25 6 0 -2.690762 3.745952 -0.312970 26 6 0 5.110903 -0.519083 1.271050 27 6 0 4.033317 -0.222473 -0.868579 28 6 0 6.322934 -0.139866 0.719978 29 6 0 5.240491 0.158268 -1.431460 30 6 0 6.394727 0.201786 -0.638265 31 6 0 7.643046 0.593270 -1.211449 32 1 0 -1.525457 -2.012168 1.018076 33 1 0 -0.376793 1.029781 1.186582 34 1 0 -1.850138 0.392403 1.954152 35 1 0 -0.146585 -2.087105 -1.711256 36 1 0 -1.792572 -2.665205 -1.377436 37 1 0 -0.401446 -3.472637 -0.632697 38 1 0 -1.066367 1.250191 -1.305879 39 1 0 -2.801642 0.105054 -2.520004 40 1 0 -5.984073 -1.468860 0.929506 41 1 0 -5.197494 -0.270172 -3.123580 42 1 0 -3.552493 2.246608 2.318711 43 1 0 3.084748 -1.344363 3.196709 44 1 0 -2.712131 4.513943 -1.074087 45 1 0 5.076383 -0.781394 2.323192 46 1 0 3.134935 -0.257997 -1.474279 47 1 0 7.216239 -0.106926 1.334391 48 1 0 5.295685 0.422765 -2.482114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430802 0.000000 3 F 8.744302 4.675411 0.000000 4 O 4.596435 4.267145 6.292340 0.000000 5 N 5.057587 3.612150 6.180078 2.931942 0.000000 6 N 2.560017 5.332204 8.711739 3.122504 4.813522 7 N 5.914129 4.733277 6.521625 2.773273 1.349553 8 N 7.137794 4.961404 6.343890 4.780266 2.187898 9 N 9.346085 12.853387 15.787569 9.553447 11.119299 10 C 3.849723 2.893602 5.668569 1.404402 2.473900 11 C 2.830305 3.087703 6.363446 2.390082 3.835004 12 C 3.655493 2.960522 6.377749 2.405312 1.448122 13 C 5.008346 2.369555 4.135247 2.417579 2.906495 14 C 3.917831 4.081007 6.375506 2.818224 5.020752 15 C 1.747024 4.142339 7.832118 3.016323 4.302200 16 C 5.222239 1.350359 3.589071 3.734572 3.464960 17 C 6.249093 3.613368 3.610208 2.745093 3.649796 18 C 2.535378 6.254071 9.968220 4.388150 5.656208 19 C 6.530122 2.332572 2.343213 4.864588 4.502660 20 C 7.395737 4.108259 2.353425 4.133850 4.647240 21 C 5.939468 3.806560 6.069517 4.199985 1.340835 22 C 1.710516 6.002089 10.143418 5.125105 5.860019 23 C 7.489795 3.587972 1.339272 4.990778 4.982162 24 C 3.975908 7.634891 11.128089 5.188990 6.619920 25 C 7.055628 5.362889 6.576552 4.014014 2.087966 26 C 4.698502 8.709068 12.423496 6.536727 7.700538 27 C 4.972804 8.080937 11.081320 4.940214 6.762546 28 C 6.072986 9.988255 13.529879 7.465505 8.732870 29 C 6.289771 9.443665 12.303069 6.109507 7.914644 30 C 6.761447 10.323346 13.480023 7.285824 8.832938 31 C 8.185778 11.714770 14.740431 8.513073 10.075093 32 H 2.767354 2.330139 6.071447 3.302949 4.099167 33 H 3.259166 3.891371 7.434656 2.590902 2.072425 34 H 3.393802 2.307426 6.345011 3.353573 2.058696 35 H 4.382714 4.941364 6.929148 2.531640 5.190602 36 H 4.786390 3.889044 5.438898 3.106059 5.164693 37 H 3.829466 4.586898 7.060183 3.847147 5.932798 38 H 5.193308 4.597696 6.379837 0.976566 2.439096 39 H 6.457753 4.491112 4.495516 2.324034 3.846954 40 H 6.933437 2.569971 2.608188 5.837224 5.205955 41 H 8.351464 5.192150 2.596883 4.754365 5.442439 42 H 5.845076 3.433431 6.097833 4.874723 2.130495 43 H 2.445367 6.812398 11.102860 6.169532 6.683947 44 H 7.990085 6.363834 7.067366 4.607843 3.129200 45 H 4.429036 8.668335 12.652888 7.016118 7.901014 46 H 4.904647 7.477087 10.168106 4.044147 6.159126 47 H 6.771528 10.836641 14.517451 8.493757 9.611510 48 H 7.113909 9.932572 12.431002 6.283733 8.258886 6 7 8 9 10 6 N 0.000000 7 N 5.093531 0.000000 8 N 6.964984 2.252696 0.000000 9 N 7.608522 10.731231 12.731796 0.000000 10 C 3.230834 2.969181 4.488005 10.390390 0.000000 11 C 2.494415 4.447415 5.929785 10.046092 1.559952 12 C 3.586947 2.425691 3.605242 10.451387 1.545800 13 C 4.669370 3.409362 4.386122 11.829504 1.533408 14 C 3.018758 5.376489 7.009873 10.085494 2.550038 15 C 1.298393 4.884407 6.488546 8.867632 2.553568 16 C 5.519503 4.295951 4.659785 12.928762 2.574585 17 C 5.495347 3.689005 4.700554 12.221075 2.546863 18 C 1.376529 5.987999 7.756089 6.861726 4.435748 19 C 6.848966 5.214977 5.202575 14.223824 3.864205 20 C 6.830069 4.713902 5.236737 13.572998 3.841964 21 C 6.059107 2.196953 1.323571 12.313898 3.594821 22 C 2.313957 6.459955 7.932481 7.769746 4.805014 23 C 7.391141 5.364098 5.450261 14.493716 4.329298 24 C 2.453200 6.714629 8.615682 5.392293 5.549450 25 C 6.402987 1.322770 1.352564 11.777822 4.116797 26 C 3.743546 7.843893 9.629471 4.830628 6.819647 27 C 2.828240 6.591501 8.674772 4.831243 5.636145 28 C 4.877462 8.717825 10.571982 3.509215 7.924383 29 C 4.213336 7.605335 9.706617 3.509479 6.927550 30 C 5.069926 8.615098 10.611703 2.590979 7.976001 31 C 6.464222 9.753327 11.757106 1.162659 9.295204 32 H 3.327772 4.959251 6.082554 10.933732 2.142271 33 H 2.972941 2.730922 4.162129 9.479928 2.159790 34 H 4.067532 3.300840 3.916570 11.131430 2.193583 35 H 2.788825 5.287310 7.161563 9.302548 2.828774 36 H 4.057119 5.499129 6.959132 11.051063 2.764462 37 H 3.250591 6.381106 7.969264 10.119906 3.498861 38 H 3.788702 1.921185 4.050943 9.738579 1.932029 39 H 5.268532 3.538229 4.939749 11.520043 2.709097 40 H 7.580963 6.051509 5.757671 15.062967 4.726883 41 H 7.571707 5.289686 5.822837 13.981975 4.712020 42 H 6.410190 3.226026 2.152632 12.918233 4.004050 43 H 3.358003 7.318834 8.674682 7.741313 5.824187 44 H 7.105752 2.102383 2.149514 11.943489 4.950607 45 H 4.108437 8.208487 9.829269 5.631451 7.095575 46 H 2.446339 5.907699 8.069475 5.650477 4.877521 47 H 5.844274 9.638174 11.411285 3.492063 8.893946 48 H 4.841992 7.789196 9.953669 3.492748 7.268776 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523980 2.526600 0.000000 14 C 1.529563 3.901737 3.066683 0.000000 15 C 1.504671 2.906097 3.870917 2.485992 0.000000 16 C 3.155132 3.098680 1.395173 3.813621 4.486541 17 C 3.570323 3.635426 1.396258 3.628591 4.915796 18 C 3.672369 4.449746 5.905520 4.275575 2.218701 19 C 4.435466 4.400203 2.450309 4.832916 5.824546 20 C 4.744227 4.800178 2.441080 4.681956 6.168687 21 C 4.896074 2.530907 3.609252 6.110983 5.431321 22 C 3.910870 4.571907 6.187059 4.756875 2.436332 23 C 5.069550 5.082690 2.795985 5.174687 6.526006 24 C 4.938422 5.578819 7.044905 5.325991 3.582465 25 C 5.634051 3.474952 4.213441 6.560419 6.142881 26 C 6.168990 6.680512 8.326491 6.619062 4.728363 27 C 5.218588 5.877752 7.077819 5.347034 4.120568 28 C 7.360385 7.819744 9.434156 7.689220 5.975578 29 C 6.580950 7.143484 8.347652 6.620774 5.505700 30 C 7.542193 8.027214 9.448604 7.694563 6.305295 31 C 8.916346 9.352510 10.749086 8.998903 7.715454 32 H 1.094342 2.812473 2.633330 2.149633 2.107390 33 H 2.798790 1.093064 3.463437 4.149377 2.579343 34 H 2.762725 1.089948 2.829998 4.230684 3.124384 35 H 2.165248 4.184887 3.537969 1.091002 2.743755 36 H 2.170608 4.234974 2.692153 1.092994 3.440906 37 H 2.162975 4.699321 4.008225 1.093023 2.718735 38 H 3.220036 2.409643 2.727070 3.781441 3.745968 39 H 3.761863 3.869263 2.130341 3.645678 4.943525 40 H 5.145151 5.084889 3.426299 5.607622 6.464647 41 H 5.628969 5.707776 3.426357 5.390951 7.026906 42 H 5.086321 2.870354 3.919102 6.387112 5.615770 43 H 4.944827 5.449430 7.188722 5.797009 3.496177 44 H 6.481077 4.457950 5.010558 7.275156 6.979254 45 H 6.356970 6.822609 8.582416 6.942815 4.859610 46 H 4.565047 5.317437 6.248118 4.563316 3.713126 47 H 8.300169 8.702749 10.410575 8.673606 6.872189 48 H 7.043795 7.601414 8.608292 6.936066 6.136459 16 17 18 19 20 16 C 0.000000 17 C 2.371181 0.000000 18 C 6.640093 6.814339 0.000000 19 C 1.384614 2.782718 7.998674 0.000000 20 C 2.758202 1.391168 8.149098 2.424687 0.000000 21 C 3.744979 4.286238 6.826297 4.501574 4.967779 22 C 6.654373 7.289136 1.372954 8.007454 8.555817 23 C 2.367544 2.385241 8.645047 1.386528 1.385663 24 C 7.917047 7.797104 1.469655 9.266954 9.165019 25 C 4.877271 4.314796 7.252527 5.542624 5.040540 26 C 9.117317 9.143911 2.509721 10.483675 10.510533 27 C 8.133438 7.594796 2.481074 9.430621 8.962101 28 C 10.316497 10.141553 3.778461 11.674494 11.520280 29 C 9.454460 8.763559 3.760530 10.734669 10.120446 30 C 10.473108 9.976433 4.270775 11.793972 11.348642 31 C 11.819670 11.195321 5.699076 13.125833 12.557457 32 H 2.736686 3.856078 4.305598 3.967537 4.822794 33 H 4.135611 4.487381 3.628624 5.466154 5.742831 34 H 2.891533 4.123834 4.787078 4.167596 5.117543 35 H 4.548229 3.839411 4.089511 5.566480 4.988528 36 H 3.347284 3.002391 5.342217 4.128842 3.842413 37 H 4.527545 4.630483 4.294492 5.489173 5.574005 38 H 4.015337 2.893797 4.928736 5.069045 4.213428 39 H 3.351904 1.084165 6.606261 3.866821 2.148145 40 H 2.152417 3.866103 8.650498 1.083440 3.410880 41 H 3.842239 2.165458 8.917643 3.400447 1.084122 42 H 3.676433 4.781573 7.099543 4.361388 5.342850 43 H 7.572940 8.328523 2.219766 8.915322 9.581927 44 H 5.763145 4.862637 7.956966 6.323495 5.493194 45 H 9.229494 9.525872 2.744178 10.600611 10.868620 46 H 7.383979 6.649368 2.668705 8.633536 8.001715 47 H 11.240637 11.164988 4.653935 12.608530 12.543490 48 H 9.803738 8.856540 4.628109 11.027656 10.178127 21 22 23 24 25 21 C 0.000000 22 C 6.865972 0.000000 23 C 5.039458 8.844961 0.000000 24 C 7.829027 2.537096 9.800639 0.000000 25 C 2.089242 7.654415 5.589855 7.956757 0.000000 26 C 8.833044 3.023284 11.093464 1.402923 9.031369 27 C 8.045943 3.775603 9.771855 1.402356 7.827537 28 C 9.883710 4.406688 12.200162 2.424385 9.869816 29 C 9.184278 4.956925 11.006489 2.425258 8.776518 30 C 10.047768 5.215304 12.165945 2.801315 9.757718 31 C 11.279706 6.619977 13.437237 4.229634 10.841321 32 H 4.931868 4.210357 4.841052 5.685565 6.023751 33 H 3.201146 3.814249 6.125420 4.662378 3.870491 34 H 2.644260 4.596325 5.107558 6.056724 4.134342 35 H 6.394958 4.866504 5.723463 4.890024 6.515566 36 H 6.130142 5.780542 4.312254 6.390226 6.560699 37 H 6.992252 4.638559 5.929339 5.349387 7.579658 38 H 3.676303 5.656470 5.115907 5.626776 3.139005 39 H 4.673871 7.271875 3.372240 7.419841 4.259041 40 H 5.013017 8.508898 2.162160 9.982426 6.291574 41 H 5.752837 9.428320 2.144632 9.837038 5.505678 42 H 1.081205 6.933270 5.137434 8.216963 3.149025 43 H 7.602639 1.080619 9.816356 2.947136 8.460831 44 H 3.135008 8.473704 6.176471 8.520971 1.081465 45 H 8.945311 2.725213 11.329816 2.165017 9.368818 46 H 7.481399 4.041494 8.876062 2.146418 7.163728 47 H 10.712422 5.065762 13.185251 3.407462 10.756725 48 H 9.543968 5.899328 11.167121 3.408624 8.918077 26 27 28 29 30 26 C 0.000000 27 C 2.413955 0.000000 28 C 1.384379 2.787953 0.000000 29 C 2.789114 1.385305 2.426779 0.000000 30 C 2.411087 2.410249 1.402393 1.401183 0.000000 31 C 3.716433 3.716603 2.451651 2.451510 1.428320 32 H 6.806950 6.136973 8.074132 7.515921 8.388944 33 H 5.702711 5.024031 6.817046 6.258399 7.061808 34 H 7.053618 6.554458 8.282849 7.860929 8.644927 35 H 6.244519 4.653873 7.180342 5.842994 7.012781 36 H 7.699239 6.337732 8.754308 7.578845 8.706198 37 H 6.537104 5.503301 7.625902 6.756696 7.725891 38 H 6.923118 5.326044 7.787048 6.401915 7.563914 39 H 8.796021 7.039257 9.685832 8.115643 9.387412 40 H 11.140791 10.253521 12.380329 11.585014 12.589030 41 H 11.208826 9.502377 12.145377 10.582928 11.865038 42 H 9.154292 8.590674 10.284710 9.784759 10.576965 43 H 2.914542 4.322613 4.250983 5.322131 5.296562 44 H 9.593273 8.244813 10.320320 9.074349 10.085609 45 H 1.084897 3.404083 2.129728 3.873927 3.387463 46 H 3.392557 1.084077 3.871957 2.146736 3.396552 47 H 2.146235 3.872650 1.084704 3.409376 2.159064 48 H 3.873947 2.147883 3.409574 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788796 0.000000 33 H 8.382058 3.255960 0.000000 34 H 10.009091 2.600696 1.779370 0.000000 35 H 8.253034 3.058783 4.262093 4.741863 0.000000 36 H 9.983791 2.497255 4.715033 4.522362 1.776206 37 H 9.032187 2.474150 4.856145 4.871245 1.774243 38 H 8.734663 4.031689 2.595469 3.460910 3.485380 39 H 10.537655 4.316165 4.524797 4.583230 3.536801 40 H 13.947560 4.492470 6.144175 4.647969 6.436779 41 H 13.010812 5.802734 6.595949 6.117774 5.550458 42 H 11.854773 4.892617 3.584335 2.543421 6.828024 43 H 6.630562 5.142606 4.653969 5.377118 5.922947 44 H 11.073402 6.955248 4.764853 5.186556 7.110686 45 H 4.579426 6.841229 5.857419 7.034961 6.727633 46 H 4.595301 5.568501 4.590292 6.085072 3.764329 47 H 2.674648 8.952500 7.679067 9.101242 8.210253 48 H 2.674653 8.044141 6.782684 8.410955 6.042514 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982815 4.816678 0.000000 39 H 3.161964 4.703481 2.407616 0.000000 40 H 4.931725 6.133622 6.047646 4.950171 0.000000 41 H 4.514277 6.281906 4.762536 2.499041 4.299194 42 H 6.394117 7.165868 4.506809 5.344454 4.652652 43 H 6.815840 5.598880 6.651073 8.332538 9.348755 44 H 7.244155 8.325836 3.662560 4.640796 7.107315 45 H 8.026576 6.781348 7.418280 9.290081 11.169094 46 H 5.484921 4.852645 4.466982 6.038898 9.507927 47 H 9.749742 8.557253 8.798543 10.735885 13.276559 48 H 7.810202 7.145055 6.522566 8.103646 11.935256 41 42 43 44 45 41 H 0.000000 42 H 6.217616 0.000000 43 H 10.473560 7.597297 0.000000 44 H 5.767600 4.166305 9.282417 0.000000 45 H 11.639640 9.144742 2.246459 10.012145 0.000000 46 H 8.494099 8.085883 4.795919 7.557761 4.296969 47 H 13.190941 11.066778 4.697733 11.212748 2.451860 48 H 10.535580 10.230571 6.345079 9.101944 4.958736 46 47 48 46 H 0.000000 47 H 4.956661 0.000000 48 H 2.479518 4.305208 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760243 0.0623320 0.0596373 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4195762890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= -0.000000 -0.000010 -0.000000 Rot= 1.000000 -0.000003 -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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 362 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2527 2083. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 5 cycles NFock= 5 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 0.000001017 -0.000002762 -0.000001835 2 9 0.000000769 -0.000002019 -0.000000953 3 9 -0.000000674 0.000001105 -0.000000395 4 8 0.000000000 0.000001994 0.000000740 5 7 -0.000000754 -0.000000088 0.000002083 6 7 0.000000117 -0.000000284 -0.000001149 7 7 -0.000000332 0.000000445 0.000003811 8 7 -0.000000577 -0.000001110 0.000005132 9 7 -0.000000384 0.000002401 0.000000248 10 6 -0.000000521 -0.000000360 -0.000000242 11 6 -0.000000010 0.000000273 -0.000001754 12 6 -0.000000045 -0.000002047 0.000001061 13 6 0.000000089 0.000000112 0.000001193 14 6 -0.000000131 0.000001447 -0.000002194 15 6 0.000000166 -0.000001072 -0.000001758 16 6 0.000001041 -0.000000602 -0.000000732 17 6 -0.000000068 0.000001843 0.000000415 18 6 0.000000979 -0.000000880 -0.000001276 19 6 -0.000000760 -0.000000600 -0.000001151 20 6 -0.000000195 0.000002138 -0.000000058 21 6 0.000000464 -0.000002209 0.000004026 22 6 -0.000000384 -0.000002703 -0.000001952 23 6 0.000000438 0.000000743 0.000000805 24 6 -0.000000376 -0.000000410 -0.000001432 25 6 0.000000586 -0.000000493 0.000003999 26 6 -0.000000001 -0.000001080 -0.000001412 27 6 -0.000000160 0.000000981 0.000000494 28 6 0.000000122 -0.000000340 -0.000001319 29 6 0.000000116 0.000002101 -0.000000820 30 6 -0.000000335 0.000000972 0.000000135 31 6 0.000000236 0.000002098 -0.000000983 32 1 -0.000000008 -0.000001498 -0.000001865 33 1 0.000000073 -0.000001384 0.000001327 34 1 0.000000110 -0.000002449 0.000001049 35 1 -0.000000135 0.000001803 -0.000002246 36 1 -0.000000123 0.000001283 -0.000002840 37 1 0.000000282 0.000000548 -0.000003843 38 1 0.000000074 0.000001391 0.000001471 39 1 -0.000000749 0.000002558 0.000000460 40 1 0.000000364 -0.000001440 -0.000000731 41 1 -0.000000281 0.000003225 0.000000578 42 1 0.000000193 -0.000002997 0.000003214 43 1 0.000000197 -0.000003490 -0.000001717 44 1 -0.000000564 0.000001123 0.000005640 45 1 0.000000704 -0.000002276 -0.000001489 46 1 -0.000000362 0.000001926 -0.000000746 47 1 0.000000115 -0.000001060 -0.000001015 48 1 -0.000000321 0.000003142 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005640 RMS 0.000001568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001214 RMS 0.000000275 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 32 DE= 1.68D-11 DEPred=-2.77D-11 R=-6.08D-01 Trust test=-6.08D-01 RLast= 6.08D-04 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00034 0.00196 0.00271 0.00391 0.00502 Eigenvalues --- 0.00551 0.01002 0.01273 0.01392 0.01507 Eigenvalues --- 0.01804 0.01899 0.01968 0.02064 0.02073 Eigenvalues --- 0.02136 0.02146 0.02158 0.02176 0.02185 Eigenvalues --- 0.02187 0.02206 0.02214 0.02218 0.02238 Eigenvalues --- 0.02247 0.02268 0.02276 0.02287 0.02473 Eigenvalues --- 0.02486 0.02522 0.02882 0.03880 0.04639 Eigenvalues --- 0.04859 0.04945 0.05274 0.05512 0.05606 Eigenvalues --- 0.05697 0.05897 0.06277 0.06441 0.06958 Eigenvalues --- 0.07240 0.08160 0.09026 0.09353 0.12227 Eigenvalues --- 0.14199 0.14786 0.15569 0.15953 0.15997 Eigenvalues --- 0.16001 0.16004 0.16008 0.16016 0.16022 Eigenvalues --- 0.16077 0.16096 0.16557 0.16669 0.17046 Eigenvalues --- 0.17696 0.18741 0.19317 0.21841 0.22135 Eigenvalues --- 0.22598 0.22779 0.23299 0.23646 0.24050 Eigenvalues --- 0.24311 0.24659 0.24745 0.24981 0.25023 Eigenvalues --- 0.25081 0.25573 0.25964 0.26681 0.27319 Eigenvalues --- 0.27979 0.29177 0.29978 0.30501 0.31676 Eigenvalues --- 0.32048 0.33143 0.33921 0.34448 0.34478 Eigenvalues --- 0.34523 0.34657 0.34823 0.35196 0.35328 Eigenvalues --- 0.35407 0.35417 0.35456 0.35507 0.35561 Eigenvalues --- 0.35596 0.35707 0.35871 0.36116 0.36449 Eigenvalues --- 0.37191 0.41329 0.41981 0.42535 0.42877 Eigenvalues --- 0.42943 0.44024 0.45250 0.45986 0.46626 Eigenvalues --- 0.46935 0.47053 0.47546 0.47695 0.48193 Eigenvalues --- 0.48848 0.49244 0.50275 0.52142 0.53160 Eigenvalues --- 0.53420 0.55507 0.56481 0.57252 0.61631 Eigenvalues --- 0.64827 0.65254 1.26955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.39807073D-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: 0.57442 0.42558 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 0.00000 0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 -0.00000 0.00000 2.65394 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 -0.00000 -0.00000 -0.00000 2.55028 R8 2.73655 0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 -0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 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 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 2.63649 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 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 R30 2.62893 0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 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3.14041 -0.00000 -0.00000 -0.00000 -0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D117 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14097 0.00000 -0.00001 0.00000 -0.00001 3.14097 D120 -0.00049 0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D122 3.14152 -0.00000 0.00000 -0.00000 0.00000 3.14152 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 0.000551 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-6.740271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701780 2.561321 2 9 0 -3.564249 -1.135641 1.728430 3 9 0 -6.998802 -1.092804 -1.443556 4 8 0 -0.864747 0.296266 -1.249962 5 7 0 -2.135511 2.031956 0.742227 6 7 0 1.550922 -1.020045 0.227149 7 7 0 -1.833451 2.739976 -0.366267 8 7 0 -3.515240 3.729884 0.759037 9 7 0 8.659180 0.911996 -1.677954 10 6 0 -1.554879 -0.207059 -0.135185 11 6 0 -0.884131 -1.560266 0.255166 12 6 0 -1.433965 0.798782 1.032359 13 6 0 -3.029924 -0.450652 -0.476125 14 6 0 -0.801611 -2.504717 -0.945152 15 6 0 0.479664 -1.381928 0.865326 16 6 0 -3.962320 -0.898751 0.460010 17 6 0 -3.507814 -0.232465 -1.769784 18 6 0 2.650895 -0.965763 1.052948 19 6 0 -5.297010 -1.122072 0.166939 20 6 0 -4.838940 -0.442706 -2.115108 21 6 0 -3.139747 2.632610 1.396874 22 6 0 2.402112 -1.304625 2.359960 23 6 0 -5.712464 -0.884499 -1.134374 24 6 0 3.947693 -0.566702 0.488192 25 6 0 -2.690726 3.745940 -0.313041 26 6 0 5.110926 -0.519221 1.271025 27 6 0 4.033268 -0.222326 -0.868526 28 6 0 6.322948 -0.139980 0.719951 29 6 0 5.240433 0.158439 -1.431411 30 6 0 6.394701 0.201828 -0.638255 31 6 0 7.643011 0.593337 -1.211442 32 1 0 -1.525469 -2.012164 1.018095 33 1 0 -0.376774 1.029776 1.186554 34 1 0 -1.850124 0.392424 1.954136 35 1 0 -0.146598 -2.087153 -1.711235 36 1 0 -1.792584 -2.665244 -1.377401 37 1 0 -0.401458 -3.472664 -0.632653 38 1 0 -1.066345 1.250157 -1.305910 39 1 0 -2.801644 0.105009 -2.520017 40 1 0 -5.984067 -1.468822 0.929539 41 1 0 -5.197499 -0.270213 -3.123573 42 1 0 -3.552457 2.246650 2.318672 43 1 0 3.084735 -1.344369 3.196730 44 1 0 -2.712094 4.513918 -1.074173 45 1 0 5.076443 -0.781664 2.323136 46 1 0 3.134861 -0.257749 -1.474195 47 1 0 7.216278 -0.107145 1.334333 48 1 0 5.295595 0.423057 -2.482036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430790 0.000000 3 F 8.744294 4.675412 0.000000 4 O 4.596446 4.267141 6.292346 0.000000 5 N 5.057604 3.612141 6.180079 2.931941 0.000000 6 N 2.560016 5.332184 8.711735 3.122497 4.813502 7 N 5.914147 4.733268 6.521625 2.773270 1.349552 8 N 7.137811 4.961397 6.343890 4.780264 2.187897 9 N 9.346088 12.853346 15.787544 9.553401 11.119214 10 C 3.849732 2.893596 5.668569 1.404402 2.473899 11 C 2.830306 3.087693 6.363441 2.390083 3.835002 12 C 3.655508 2.960510 6.377747 2.405311 1.448123 13 C 5.008348 2.369553 4.135248 2.417581 2.906493 14 C 3.917823 4.081003 6.375506 2.818226 5.020751 15 C 1.747025 4.142323 7.832112 3.016325 4.302197 16 C 5.222233 1.350359 3.589072 3.734572 3.464957 17 C 6.249097 3.613366 3.610208 2.745100 3.649797 18 C 2.535378 6.254051 9.968216 4.388149 5.656196 19 C 6.530112 2.332573 2.343213 4.864591 4.502658 20 C 7.395736 4.108258 2.353425 4.133857 4.647242 21 C 5.939482 3.806554 6.069519 4.199985 1.340835 22 C 1.710515 6.002071 10.143411 5.125110 5.860022 23 C 7.489789 3.587972 1.339272 4.990784 4.982162 24 C 3.975909 7.634865 11.128080 5.188975 6.619888 25 C 7.055646 5.362881 6.576551 4.014010 2.087965 26 C 4.698510 8.709068 12.423504 6.536747 7.700583 27 C 4.972799 8.080878 11.081288 4.940139 6.762406 28 C 6.072993 9.988246 13.529880 7.465509 8.732888 29 C 6.289768 9.443605 12.303033 6.109430 7.914500 30 C 6.761451 10.323310 13.480004 7.285787 8.832871 31 C 8.185782 11.714730 14.740408 8.513030 10.075015 32 H 2.767354 2.330128 6.071435 3.302950 4.099166 33 H 3.259185 3.891358 7.434654 2.590901 2.072425 34 H 3.393815 2.307413 6.345005 3.353573 2.058697 35 H 4.382712 4.941358 6.929147 2.531639 5.190598 36 H 4.786381 3.889045 5.438901 3.106069 5.164699 37 H 3.829448 4.586898 7.060187 3.847147 5.932797 38 H 5.193322 4.597693 6.379848 0.976566 2.439097 39 H 6.457764 4.491111 4.495515 2.324046 3.846960 40 H 6.933421 2.569971 2.608191 5.837225 5.205950 41 H 8.351464 5.192148 2.596884 4.754372 5.442441 42 H 5.845086 3.433427 6.097836 4.874723 2.130494 43 H 2.445364 6.812376 11.102849 6.169535 6.683945 44 H 7.990104 6.363825 7.067364 4.607839 3.129200 45 H 4.429053 8.668364 12.652917 7.016173 7.901139 46 H 4.904636 7.477004 10.168056 4.044017 6.158904 47 H 6.771538 10.836646 14.517461 8.493779 9.611571 48 H 7.113904 9.932493 12.430948 6.283621 8.258678 6 7 8 9 10 6 N 0.000000 7 N 5.093514 0.000000 8 N 6.964964 2.252696 0.000000 9 N 7.608517 10.731139 12.731689 0.000000 10 C 3.230825 2.969178 4.488003 10.390352 0.000000 11 C 2.494415 4.447411 5.929781 10.046084 1.559951 12 C 3.586928 2.425691 3.605241 10.451325 1.545800 13 C 4.669363 3.409358 4.386119 11.829469 1.533407 14 C 3.018767 5.376486 7.009871 10.085509 2.550038 15 C 1.298392 4.884405 6.488542 8.867629 2.553567 16 C 5.519491 4.295946 4.659781 12.928726 2.574581 17 C 5.495347 3.689005 4.700553 12.221046 2.546864 18 C 1.376529 5.987991 7.756075 6.861727 4.435744 19 C 6.848956 5.214975 5.202573 14.223793 3.864204 20 C 6.830068 4.713903 5.236736 13.572972 3.841964 21 C 6.059086 2.196953 1.323571 12.313803 3.594820 22 C 2.313956 6.459962 7.932483 7.769753 4.805016 23 C 7.391136 5.364098 5.450260 14.493689 4.329297 24 C 2.453197 6.714599 8.615647 5.392295 5.549436 25 C 6.402969 1.322769 1.352565 11.777716 4.116793 26 C 3.743545 7.843944 9.629526 4.830628 6.819665 27 C 2.828233 6.591349 8.674612 4.831245 5.636080 28 C 4.877458 8.717847 10.572006 3.509213 7.924387 29 C 4.213329 7.605176 9.706446 3.509482 6.927485 30 C 5.069921 8.615026 10.611623 2.590980 7.975970 31 C 6.464217 9.753241 11.757009 1.162659 9.295168 32 H 3.327773 4.959248 6.082550 10.933730 2.142270 33 H 2.972918 2.730924 4.162129 9.479860 2.159789 34 H 4.067513 3.300840 3.916569 11.131374 2.193584 35 H 2.788840 5.287304 7.161558 9.302566 2.828770 36 H 4.057129 5.499133 6.959136 11.051079 2.764467 37 H 3.250598 6.381102 7.969262 10.119934 3.498861 38 H 3.788690 1.921182 4.050943 9.738511 1.932031 39 H 5.268539 3.538233 4.939751 11.520017 2.709102 40 H 7.580950 6.051504 5.757666 15.062934 4.726879 41 H 7.571709 5.289687 5.822837 13.981952 4.712020 42 H 6.410167 3.226026 2.152633 12.918142 4.004050 43 H 3.358003 7.318837 8.674680 7.741329 5.824187 44 H 7.105737 2.102383 2.149514 11.943377 4.950603 45 H 4.108440 8.208622 9.829419 5.631448 7.095628 46 H 2.446330 5.907452 8.069225 5.650480 4.877415 47 H 5.844271 9.638243 11.411364 3.492060 8.893968 48 H 4.841984 7.788960 9.953415 3.492752 7.268683 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526598 0.000000 14 C 1.529563 3.901734 3.066683 0.000000 15 C 1.504671 2.906093 3.870914 2.485992 0.000000 16 C 3.155125 3.098674 1.395172 3.813619 4.486532 17 C 3.570321 3.635427 1.396258 3.628592 4.915796 18 C 3.672370 4.449734 5.905515 4.275580 2.218702 19 C 4.435459 4.400198 2.450309 4.832914 5.824537 20 C 4.744224 4.800177 2.441080 4.681956 6.168686 21 C 4.896071 2.530906 3.609251 6.110982 5.431316 22 C 3.910870 4.571907 6.187056 4.756872 2.436332 23 C 5.069544 5.082688 2.795985 5.174687 6.526000 24 C 4.938420 5.578791 7.044892 5.325999 3.582464 25 C 5.634046 3.474952 4.213436 6.560415 6.142879 26 C 6.168991 6.680546 8.326504 6.619043 4.728365 27 C 5.218580 5.877641 7.077767 5.347077 4.120560 28 C 7.360382 7.819756 9.434157 7.689206 5.975578 29 C 6.580940 7.143374 8.347596 6.620812 5.505693 30 C 7.542186 8.027162 9.448575 7.694575 6.305292 31 C 8.916338 9.352452 10.749053 8.998916 7.715450 32 H 1.094343 2.812471 2.633324 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149374 2.579339 34 H 2.762723 1.089948 2.829995 4.230683 3.124379 35 H 2.165248 4.184883 3.537965 1.091002 2.743760 36 H 2.170609 4.234977 2.692160 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093023 2.718731 38 H 3.220037 2.409645 2.727075 3.781443 3.745969 39 H 3.761866 3.869269 2.130343 3.645682 4.943532 40 H 5.145142 5.084882 3.426299 5.607619 6.464634 41 H 5.628966 5.707776 3.426357 5.390951 7.026906 42 H 5.086318 2.870353 3.919103 6.387111 5.615763 43 H 4.944826 5.449427 7.188717 5.797007 3.496177 44 H 6.481072 4.457950 5.010552 7.275151 6.979253 45 H 6.356977 6.822707 8.582459 6.942776 4.859619 46 H 4.565034 5.317259 6.248034 4.563394 3.713113 47 H 8.300168 8.702793 10.410591 8.673578 6.872191 48 H 7.043781 7.601258 8.608212 6.936123 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640082 6.814341 0.000000 19 C 1.384615 2.782718 7.998665 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744977 4.286240 6.826281 4.501573 4.967782 22 C 6.654363 7.289138 1.372954 8.007443 8.555816 23 C 2.367543 2.385241 8.645042 1.386527 1.385664 24 C 7.917030 7.797099 1.469654 9.266939 9.165013 25 C 4.877265 4.314793 7.252517 5.542620 5.040539 26 C 9.117323 9.143928 2.509723 10.483681 10.510547 27 C 8.133387 7.594753 2.481071 9.430578 8.962065 28 C 10.316494 10.141559 3.778462 11.674491 11.520285 29 C 9.454406 8.763511 3.760529 10.734623 10.120404 30 C 10.473078 9.976411 4.270775 11.793946 11.348622 31 C 11.819636 11.195293 5.699077 13.125803 12.557432 32 H 2.736675 3.856072 4.305599 3.967524 4.822785 33 H 4.135605 4.487383 3.628610 5.466149 5.742832 34 H 2.891525 4.123833 4.787064 4.167588 5.117540 35 H 4.548224 3.839410 4.089523 5.566476 4.988526 36 H 3.347287 3.002397 5.342223 4.128845 3.842417 37 H 4.527547 4.630487 4.294492 5.489176 5.574008 38 H 4.015340 2.893807 4.928731 5.069052 4.213439 39 H 3.351904 1.084164 6.606271 3.866821 2.148143 40 H 2.152417 3.866103 8.650483 1.083440 3.410881 41 H 3.842238 2.165457 8.917646 3.400446 1.084121 42 H 3.676433 4.781577 7.099523 4.361388 5.342853 43 H 7.572926 8.328523 2.219766 8.915307 9.581924 44 H 5.763138 4.862633 7.956959 6.323490 5.493191 45 H 9.229528 9.525916 2.744185 10.600640 10.868658 46 H 7.383902 6.649296 2.668700 8.633471 8.001655 47 H 11.240647 11.165008 4.653936 12.608539 12.543506 48 H 9.803663 8.856467 4.628107 11.027591 10.178064 21 22 23 24 25 21 C 0.000000 22 C 6.865971 0.000000 23 C 5.039459 8.844954 0.000000 24 C 7.828991 2.537099 9.800629 0.000000 25 C 2.089243 7.654420 5.589853 7.956725 0.000000 26 C 8.833090 3.023295 11.093472 1.402923 9.031426 27 C 8.045796 3.775601 9.771818 1.402355 7.827375 28 C 9.883728 4.406698 12.200162 2.424385 9.869842 29 C 9.184124 4.956927 11.006448 2.425259 8.776343 30 C 10.047694 5.215311 12.165923 2.801316 9.757638 31 C 11.279619 6.619985 13.437211 4.229636 10.841225 32 H 4.931865 4.210357 4.841040 5.685565 6.023746 33 H 3.201145 3.814252 6.125418 4.662345 3.870492 34 H 2.644258 4.596322 5.107552 6.056698 4.134341 35 H 6.394955 4.866509 5.723461 4.890038 6.515559 36 H 6.130148 5.780539 4.312258 6.390235 6.560701 37 H 6.992251 4.638548 5.929342 5.349395 7.579654 38 H 3.676305 5.656475 5.115917 5.626753 3.139003 39 H 4.673876 7.271886 3.372240 7.419843 4.259041 40 H 5.013013 8.508881 2.162160 9.982407 6.291569 41 H 5.752840 9.428321 2.144633 9.837036 5.505677 42 H 1.081205 6.933264 5.137436 8.216925 3.149026 43 H 7.602633 1.080620 9.816346 2.947142 8.460834 44 H 3.135009 8.473713 6.176468 8.520941 1.081465 45 H 8.945446 2.725232 11.329848 2.165018 9.368967 46 H 7.481171 4.041487 8.876004 2.146418 7.163468 47 H 10.712489 5.065774 13.185263 3.407462 10.756805 48 H 9.543745 5.899327 11.167061 3.408624 8.917815 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136970 8.074132 7.515918 8.388942 33 H 5.702752 5.023901 6.817061 6.258273 7.061749 34 H 7.053648 6.554360 8.282860 7.860831 8.644881 35 H 6.244505 4.653924 7.180332 5.843037 7.012796 36 H 7.699223 6.337772 8.754297 7.578881 8.706210 37 H 6.537063 5.503374 7.625874 6.756764 7.725911 38 H 6.923147 5.325932 7.787056 6.401800 7.563859 39 H 8.796046 7.039218 9.685845 8.115598 9.387394 40 H 11.140791 10.253476 12.380321 11.584967 12.589001 41 H 11.208841 9.502346 12.145383 10.582891 11.865021 42 H 9.154333 8.590535 10.284723 9.784613 10.576893 43 H 2.914560 4.322616 4.251002 5.322139 5.296576 44 H 9.593335 8.244647 10.320350 9.074166 10.085527 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381993 3.255960 0.000000 34 H 10.009039 2.600695 1.779371 0.000000 35 H 8.253050 3.058782 4.262090 4.741861 0.000000 36 H 9.983805 2.497252 4.715036 4.522365 1.776206 37 H 9.032212 2.474152 4.856140 4.871243 1.774243 38 H 8.734598 4.031691 2.595468 3.460912 3.485378 39 H 10.537631 4.316164 4.524805 4.583235 3.536802 40 H 13.947528 4.492456 6.144167 4.647958 6.436774 41 H 13.010790 5.802724 6.595950 6.117772 5.550456 42 H 11.854689 4.892614 3.584332 2.543419 6.828021 43 H 6.630578 5.142605 4.653968 5.377111 5.922953 44 H 11.073301 6.955243 4.764856 5.186555 7.110679 45 H 4.579426 6.841235 5.857534 7.035053 6.727600 46 H 4.595303 5.568496 4.590086 6.084920 3.764422 47 H 2.674648 8.952499 7.679119 9.101284 8.210229 48 H 2.674653 8.044136 6.782509 8.410818 6.042578 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982826 4.816679 0.000000 39 H 3.161973 4.703486 2.407631 0.000000 40 H 4.931726 6.133624 6.047650 4.950171 0.000000 41 H 4.514281 6.281909 4.762548 2.499038 4.299195 42 H 6.394123 7.165868 4.506811 5.344460 4.652650 43 H 6.815837 5.598871 6.651075 8.332548 9.348733 44 H 7.244157 8.325832 3.662557 4.640794 7.107309 45 H 8.026542 6.781266 7.418363 9.290133 11.169116 46 H 5.484990 4.852775 4.466792 6.038827 9.507864 47 H 9.749717 8.557199 8.798579 10.735911 13.276563 48 H 7.810257 7.145158 6.522395 8.103572 11.935192 41 42 43 44 45 41 H 0.000000 42 H 6.217619 0.000000 43 H 10.473560 7.597284 0.000000 44 H 5.767598 4.166306 9.282423 0.000000 45 H 11.639678 9.144868 2.246487 10.012302 0.000000 46 H 8.494046 8.085671 4.795915 7.557493 4.296970 47 H 13.190958 11.066839 4.697755 11.212836 2.451857 48 H 10.535521 10.230362 6.345084 9.101665 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760235 0.0623325 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4218607567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= 0.000000 0.000004 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2666. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2322 1681. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2818 2486. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 4 cycles NFock= 4 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 0.000000499 -0.000002868 -0.000002026 2 9 0.000000318 -0.000002208 -0.000000758 3 9 -0.000000232 0.000001147 -0.000000205 4 8 -0.000000331 0.000001331 0.000000546 5 7 -0.000000112 -0.000000922 0.000002628 6 7 0.000000219 -0.000000233 -0.000001282 7 7 -0.000000363 0.000000285 0.000003605 8 7 -0.000000232 -0.000001066 0.000004842 9 7 -0.000000350 0.000002441 0.000000022 10 6 -0.000000034 0.000000013 0.000000114 11 6 0.000000154 -0.000000305 -0.000001619 12 6 0.000000031 -0.000001306 0.000001218 13 6 0.000000024 0.000000322 -0.000000033 14 6 0.000000006 0.000001063 -0.000002580 15 6 0.000000124 -0.000000995 -0.000001386 16 6 0.000000238 -0.000000807 -0.000000311 17 6 -0.000000109 0.000001785 0.000000444 18 6 0.000000225 -0.000000950 -0.000001357 19 6 0.000000040 -0.000000571 -0.000000482 20 6 -0.000000306 0.000002061 0.000000220 21 6 0.000000160 -0.000001951 0.000003569 22 6 0.000000367 -0.000002592 -0.000001726 23 6 0.000000017 0.000000893 -0.000000080 24 6 0.000000076 -0.000000312 -0.000001116 25 6 -0.000000114 0.000000098 0.000004624 26 6 0.000000192 -0.000001103 -0.000001223 27 6 -0.000000106 0.000001170 -0.000000555 28 6 0.000000068 -0.000000410 -0.000000977 29 6 -0.000000160 0.000001968 -0.000000471 30 6 -0.000000148 0.000001119 -0.000000430 31 6 -0.000000094 0.000001918 -0.000000378 32 1 0.000000253 -0.000001318 -0.000001972 33 1 0.000000080 -0.000001392 0.000001332 34 1 0.000000220 -0.000002386 0.000000831 35 1 -0.000000098 0.000001915 -0.000002258 36 1 -0.000000038 0.000001413 -0.000002722 37 1 0.000000157 0.000000650 -0.000003809 38 1 -0.000000234 0.000001388 0.000001687 39 1 -0.000000393 0.000002674 0.000000576 40 1 0.000000222 -0.000001484 -0.000000759 41 1 -0.000000388 0.000003206 0.000000517 42 1 0.000000148 -0.000002915 0.000003179 43 1 0.000000490 -0.000003481 -0.000001849 44 1 -0.000000482 0.000001048 0.000005640 45 1 0.000000381 -0.000002312 -0.000001472 46 1 -0.000000208 0.000001870 -0.000000642 47 1 0.000000185 -0.000001034 -0.000000998 48 1 -0.000000364 0.000003144 -0.000000118 ------------------------------------------------------------------- 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 0.000000214 RMS 0.000000037 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 33 DE= -6.37D-11 DEPred=-6.74D-11 R= 9.45D-01 Trust test= 9.45D-01 RLast= 2.61D-04 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00020 0.00179 0.00309 0.00388 0.00496 Eigenvalues --- 0.00559 0.01010 0.01255 0.01405 0.01507 Eigenvalues --- 0.01803 0.01901 0.01960 0.02063 0.02073 Eigenvalues --- 0.02136 0.02149 0.02166 0.02175 0.02185 Eigenvalues --- 0.02186 0.02206 0.02213 0.02218 0.02238 Eigenvalues --- 0.02247 0.02269 0.02276 0.02288 0.02483 Eigenvalues --- 0.02492 0.02522 0.02897 0.03915 0.04624 Eigenvalues --- 0.04877 0.04949 0.05309 0.05518 0.05611 Eigenvalues --- 0.05699 0.05927 0.06287 0.06480 0.06949 Eigenvalues --- 0.07278 0.08176 0.09185 0.09377 0.12354 Eigenvalues --- 0.14975 0.15184 0.15600 0.15962 0.15998 Eigenvalues --- 0.16001 0.16004 0.16008 0.16017 0.16023 Eigenvalues --- 0.16091 0.16131 0.16559 0.16669 0.17207 Eigenvalues --- 0.17667 0.18661 0.19758 0.21996 0.22044 Eigenvalues --- 0.22701 0.22762 0.23407 0.23723 0.24072 Eigenvalues --- 0.24319 0.24655 0.24866 0.24980 0.24997 Eigenvalues --- 0.25089 0.25728 0.26038 0.26690 0.27457 Eigenvalues --- 0.28110 0.29248 0.30110 0.30698 0.31997 Eigenvalues --- 0.32664 0.33324 0.33996 0.34451 0.34479 Eigenvalues --- 0.34525 0.34674 0.34819 0.35262 0.35344 Eigenvalues --- 0.35408 0.35415 0.35455 0.35508 0.35578 Eigenvalues --- 0.35632 0.35763 0.35951 0.36164 0.36682 Eigenvalues --- 0.37208 0.41461 0.41996 0.42578 0.42871 Eigenvalues --- 0.42910 0.44452 0.45316 0.45994 0.46635 Eigenvalues --- 0.47010 0.47241 0.47527 0.47704 0.48275 Eigenvalues --- 0.48843 0.49403 0.51194 0.52326 0.53123 Eigenvalues --- 0.54062 0.55388 0.57007 0.57418 0.62233 Eigenvalues --- 0.64634 0.65762 1.27039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.03803202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60120 0.39880 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 0.00000 -0.00000 0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 -0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 -0.00000 0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 -0.00000 0.00000 -0.00000 2.50119 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 2.06801 0.00000 -0.00000 0.00000 -0.00000 2.06801 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 -0.00000 0.00000 2.63649 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 2.06552 0.00000 -0.00000 0.00000 -0.00000 2.06552 R29 2.61654 0.00000 -0.00000 0.00000 -0.00000 2.61654 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 2.62016 -0.00000 0.00000 -0.00000 0.00000 2.62016 R35 2.04740 -0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61853 0.00000 -0.00000 0.00000 -0.00000 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 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04207 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 0.00000 -0.00000 0.00000 0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69913 0.00000 -0.00000 0.00000 -0.00000 2.69913 A1 1.56373 0.00000 0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 0.00000 -0.00000 0.00000 -0.00000 1.86931 A3 2.09774 0.00000 -0.00000 0.00000 0.00000 2.09774 A4 1.91096 0.00000 -0.00000 0.00000 -0.00000 1.91096 A5 2.27378 -0.00000 0.00000 -0.00000 0.00000 2.27378 A6 1.95565 0.00000 -0.00000 0.00000 -0.00000 1.95565 A7 1.79351 0.00000 0.00000 -0.00000 0.00000 1.79351 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 1.90864 0.00000 0.00000 -0.00000 0.00000 1.90864 A14 1.92468 -0.00000 0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 0.00000 -0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 -0.00000 -0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 -0.00000 0.00000 0.00000 1.85529 A18 1.92038 0.00000 -0.00000 0.00000 0.00000 1.92038 A19 1.90047 -0.00000 0.00000 -0.00000 0.00000 1.90047 A20 1.87278 0.00000 -0.00000 0.00000 0.00000 1.87278 A21 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89321 -0.00000 -0.00000 -0.00000 -0.00000 1.89321 A23 1.87754 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 -0.00000 0.00000 0.00000 0.00000 1.89622 A25 1.94583 -0.00000 -0.00000 0.00000 -0.00000 1.94583 A26 1.90580 0.00000 -0.00000 0.00000 -0.00000 1.90580 A27 2.14683 -0.00000 0.00000 -0.00000 0.00000 2.14683 A28 2.10647 -0.00000 -0.00000 0.00000 -0.00000 2.10647 A29 2.02988 0.00000 0.00000 -0.00000 0.00000 2.02988 A30 1.92527 0.00000 -0.00000 0.00000 0.00000 1.92527 A31 1.93063 0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92005 0.00000 -0.00000 0.00000 -0.00000 1.92005 A33 1.89954 -0.00000 0.00000 -0.00000 0.00000 1.89954 A34 1.89642 -0.00000 0.00000 -0.00000 0.00000 1.89642 A35 1.89118 -0.00000 0.00000 -0.00000 0.00000 1.89118 A36 1.98258 -0.00000 0.00000 -0.00000 0.00000 1.98258 A37 2.10891 0.00000 -0.00000 0.00000 0.00000 2.10891 A38 2.19141 0.00000 -0.00000 0.00000 -0.00000 2.19141 A39 2.08243 -0.00000 0.00000 -0.00000 0.00000 2.08243 A40 2.04281 0.00000 -0.00000 0.00000 0.00000 2.04281 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 2.05652 0.00000 -0.00000 0.00000 -0.00000 2.05652 A44 2.09267 -0.00000 0.00000 -0.00000 0.00000 2.09267 A45 2.00047 -0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07748 -0.00000 0.00000 -0.00000 0.00000 2.07748 A47 2.20524 0.00000 -0.00000 0.00000 -0.00000 2.20524 A48 2.04862 -0.00000 0.00000 -0.00000 0.00000 2.04862 A49 2.11054 0.00000 0.00000 -0.00000 0.00000 2.11054 A50 2.12402 -0.00000 -0.00000 0.00000 -0.00000 2.12402 A51 2.06654 -0.00000 -0.00000 0.00000 -0.00000 2.06654 A52 2.12154 -0.00000 0.00000 -0.00000 0.00000 2.12154 A53 2.09510 0.00000 -0.00000 0.00000 -0.00000 2.09510 A54 1.92684 -0.00000 0.00000 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2.07364 -0.00000 0.00000 -0.00000 0.00000 2.07364 A74 2.09917 -0.00000 0.00000 -0.00000 -0.00000 2.09917 A75 2.09104 0.00000 -0.00000 0.00000 -0.00000 2.09104 A76 2.09886 -0.00000 0.00000 -0.00000 0.00000 2.09886 A77 2.09329 -0.00000 -0.00000 -0.00000 -0.00000 2.09329 A78 2.09019 -0.00000 0.00000 -0.00000 0.00000 2.09019 A79 2.10002 0.00000 -0.00000 0.00000 -0.00000 2.10002 A80 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A81 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A82 2.09460 0.00000 -0.00000 0.00000 -0.00000 2.09460 A83 2.09588 0.00000 -0.00000 0.00000 0.00000 2.09588 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 0.00703 D2 3.12438 0.00000 -0.00000 0.00000 0.00000 3.12438 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14061 -0.00000 0.00001 -0.00000 0.00000 3.14061 D5 -2.81044 0.00000 -0.00000 0.00000 -0.00000 -2.81044 D6 -0.73040 0.00000 -0.00000 0.00000 0.00000 -0.73040 D7 1.39088 0.00000 -0.00000 0.00000 -0.00000 1.39088 D8 3.10531 0.00000 0.00000 0.00000 0.00000 3.10532 D9 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D10 -0.98487 0.00000 -0.00000 0.00000 0.00000 -0.98487 D11 1.10143 0.00000 -0.00000 0.00000 0.00000 1.10143 D12 -3.12233 -0.00000 -0.00000 0.00000 0.00000 -3.12233 D13 2.11174 0.00000 -0.00000 0.00001 0.00001 2.11175 D14 -2.08515 0.00000 -0.00000 0.00001 0.00001 -2.08514 D15 -0.02573 0.00000 -0.00000 0.00001 0.00001 -0.02572 D16 -0.00529 0.00000 -0.00000 0.00000 0.00000 -0.00529 D17 -3.13950 0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D18 -3.10564 -0.00000 -0.00000 -0.00000 -0.00000 -3.10565 D19 0.04334 -0.00000 -0.00000 -0.00000 -0.00000 0.04334 D20 -0.00805 -0.00000 -0.00000 -0.00000 -0.00000 -0.00805 D21 -3.12406 -0.00000 -0.00000 -0.00000 -0.00000 -3.12406 D22 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D23 -3.13749 0.00000 -0.00000 0.00000 -0.00000 -3.13749 D24 0.00514 -0.00000 -0.00000 0.00000 0.00000 0.00514 D25 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D26 0.00782 -0.00000 0.00000 -0.00000 -0.00000 0.00782 D27 -3.14153 -0.00000 -0.00000 0.00000 0.00000 -3.14153 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13836 0.00000 -0.00000 0.00000 0.00000 3.13837 D30 -0.92382 0.00000 -0.00000 -0.00000 -0.00000 -0.92382 D31 1.24464 0.00000 -0.00000 -0.00000 -0.00000 1.24464 D32 -2.99029 0.00000 -0.00000 -0.00000 -0.00000 -2.99030 D33 -2.99435 -0.00000 -0.00000 -0.00000 -0.00000 -2.99436 D34 -0.82589 -0.00000 -0.00000 -0.00000 -0.00000 -0.82589 D35 1.22236 -0.00000 -0.00000 -0.00000 -0.00000 1.22236 D36 1.17278 -0.00000 -0.00000 -0.00000 -0.00000 1.17278 D37 -2.94194 0.00000 -0.00000 -0.00000 -0.00000 -2.94194 D38 -0.89369 -0.00000 -0.00000 0.00000 -0.00000 -0.89369 D39 1.16673 -0.00000 -0.00000 -0.00000 -0.00000 1.16673 D40 -0.91777 -0.00000 -0.00000 -0.00000 -0.00000 -0.91777 D41 -3.01880 -0.00000 -0.00000 -0.00000 -0.00000 -3.01880 D42 -3.06523 0.00000 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0.00000 -0.00000 0.00000 -3.11721 D61 1.06342 -0.00000 0.00000 -0.00000 0.00000 1.06342 D62 -1.02534 -0.00000 0.00000 -0.00000 0.00000 -1.02534 D63 1.91817 -0.00000 -0.00001 -0.00001 -0.00001 1.91815 D64 -1.25073 -0.00000 -0.00001 -0.00001 -0.00001 -1.25074 D65 -2.18491 -0.00000 -0.00001 -0.00001 -0.00001 -2.18492 D66 0.92938 -0.00000 -0.00001 -0.00001 -0.00001 0.92937 D67 -0.11975 -0.00000 -0.00001 -0.00001 -0.00001 -0.11976 D68 2.99454 -0.00000 -0.00001 -0.00001 -0.00001 2.99453 D69 -0.00176 -0.00000 -0.00000 0.00000 -0.00000 -0.00176 D70 3.14074 -0.00000 -0.00000 0.00000 -0.00000 3.14074 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 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D74 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 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 0.00300 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-3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 -0.00000 0.00000 3.14041 D116 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14097 0.00000 0.00000 -0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 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 0.000235 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.952323D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701761 2.561318 2 9 0 -3.564251 -1.135663 1.728421 3 9 0 -6.998798 -1.092810 -1.443571 4 8 0 -0.864750 0.296284 -1.249954 5 7 0 -2.135525 2.031954 0.742246 6 7 0 1.550926 -1.020042 0.227143 7 7 0 -1.833467 2.739983 -0.366243 8 7 0 -3.515256 3.729881 0.759070 9 7 0 8.659197 0.911951 -1.677963 10 6 0 -1.554882 -0.207052 -0.135182 11 6 0 -0.884128 -1.560259 0.255160 12 6 0 -1.433976 0.798781 1.032370 13 6 0 -3.029925 -0.450649 -0.476127 14 6 0 -0.801605 -2.504701 -0.945166 15 6 0 0.479666 -1.381919 0.865320 16 6 0 -3.962321 -0.898762 0.460002 17 6 0 -3.507814 -0.232452 -1.769785 18 6 0 2.650897 -0.965754 1.052944 19 6 0 -5.297008 -1.122086 0.166927 20 6 0 -4.838939 -0.442696 -2.115113 21 6 0 -3.139761 2.632603 1.396898 22 6 0 2.402111 -1.304608 2.359958 23 6 0 -5.712461 -0.884503 -1.134384 24 6 0 3.947697 -0.566700 0.488187 25 6 0 -2.690744 3.745946 -0.313009 26 6 0 5.110918 -0.519166 1.271035 27 6 0 4.033287 -0.222388 -0.868546 28 6 0 6.322944 -0.139937 0.719960 29 6 0 5.240456 0.158365 -1.431432 30 6 0 6.394712 0.201806 -0.638262 31 6 0 7.643026 0.593302 -1.211449 32 1 0 -1.525464 -2.012165 1.018085 33 1 0 -0.376786 1.029779 1.186570 34 1 0 -1.850135 0.392414 1.954142 35 1 0 -0.146593 -2.087129 -1.711246 36 1 0 -1.792577 -2.665228 -1.377417 37 1 0 -0.401448 -3.472649 -0.632673 38 1 0 -1.066352 1.250175 -1.305895 39 1 0 -2.801645 0.105033 -2.520013 40 1 0 -5.984065 -1.468848 0.929523 41 1 0 -5.197496 -0.270194 -3.123577 42 1 0 -3.552470 2.246635 2.318693 43 1 0 3.084734 -1.344351 3.196728 44 1 0 -2.712112 4.513929 -1.074135 45 1 0 5.076422 -0.781555 2.323159 46 1 0 3.134890 -0.257851 -1.474226 47 1 0 7.216265 -0.107060 1.334353 48 1 0 5.295630 0.422933 -2.482069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430787 0.000000 3 F 8.744294 4.675412 0.000000 4 O 4.596438 4.267141 6.292346 0.000000 5 N 5.057589 3.612146 6.180078 2.931941 0.000000 6 N 2.560016 5.332188 8.711736 3.122502 4.813515 7 N 5.914132 4.733271 6.521624 2.773269 1.349552 8 N 7.137794 4.961407 6.343898 4.780266 2.187897 9 N 9.346088 12.853360 15.787553 9.553419 11.119256 10 C 3.849725 2.893596 5.668569 1.404402 2.473899 11 C 2.830306 3.087692 6.363441 2.390082 3.835003 12 C 3.655494 2.960512 6.377746 2.405311 1.448123 13 C 5.008343 2.369553 4.135247 2.417581 2.906493 14 C 3.917830 4.080998 6.375504 2.818226 5.020751 15 C 1.747025 4.142324 7.832113 3.016323 4.302198 16 C 5.222230 1.350359 3.589072 3.734572 3.464959 17 C 6.249093 3.613367 3.610208 2.745099 3.649795 18 C 2.535378 6.254055 9.968217 4.388149 5.656202 19 C 6.530111 2.332573 2.343213 4.864590 4.502659 20 C 7.395733 4.108258 2.353425 4.133856 4.647240 21 C 5.939467 3.806563 6.069525 4.199986 1.340835 22 C 1.710515 6.002071 10.143411 5.125105 5.860016 23 C 7.489787 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634871 11.128083 5.188981 6.619905 25 C 7.055630 5.362887 6.576554 4.014011 2.087965 26 C 4.698510 8.709066 12.423501 6.536739 7.700570 27 C 4.972800 8.080897 11.081299 4.940168 6.762467 28 C 6.072992 9.988247 13.529879 7.465507 8.732886 29 C 6.289769 9.443624 12.303045 6.109460 7.914563 30 C 6.761450 10.323321 13.480010 7.285801 8.832904 31 C 8.185782 11.714743 14.740416 8.513046 10.075054 32 H 2.767355 2.330126 6.071437 3.302950 4.099166 33 H 3.259168 3.891359 7.434653 2.590902 2.072425 34 H 3.393804 2.307414 6.345003 3.353573 2.058697 35 H 4.382717 4.941354 6.929144 2.531639 5.190599 36 H 4.786387 3.889039 5.438897 3.106069 5.164697 37 H 3.829461 4.586893 7.060185 3.847147 5.932797 38 H 5.193311 4.597694 6.379847 0.976566 2.439096 39 H 6.457760 4.491111 4.495515 2.324045 3.846956 40 H 6.933421 2.569971 2.608190 5.837225 5.205953 41 H 8.351462 5.192149 2.596884 4.754372 5.442438 42 H 5.845071 3.433438 6.097844 4.874725 2.130494 43 H 2.445364 6.812377 11.102849 6.169529 6.683938 44 H 7.990088 6.363831 7.067368 4.607840 3.129200 45 H 4.429051 8.668353 12.652908 7.016153 7.901095 46 H 4.904638 7.477030 10.168074 4.044068 6.158996 47 H 6.771537 10.836643 14.517457 8.493770 9.611553 48 H 7.113905 9.932519 12.430966 6.283664 8.258766 6 7 8 9 10 6 N 0.000000 7 N 5.093526 0.000000 8 N 6.964977 2.252696 0.000000 9 N 7.608518 10.731185 12.731739 0.000000 10 C 3.230831 2.969177 4.488005 10.390368 0.000000 11 C 2.494415 4.447411 5.929784 10.046086 1.559951 12 C 3.586941 2.425691 3.605241 10.451357 1.545800 13 C 4.669367 3.409357 4.386125 11.829483 1.533406 14 C 3.018761 5.376486 7.009874 10.085498 2.550037 15 C 1.298392 4.884405 6.488543 8.867630 2.553567 16 C 5.519494 4.295947 4.659790 12.928739 2.574581 17 C 5.495349 3.689001 4.700557 12.221057 2.546864 18 C 1.376529 5.987996 7.756081 6.861727 4.435747 19 C 6.848959 5.214975 5.202582 14.223804 3.864204 20 C 6.830070 4.713899 5.236741 13.572982 3.841964 21 C 6.059099 2.196953 1.323571 12.313847 3.594823 22 C 2.313956 6.459954 7.932475 7.769753 4.805013 23 C 7.391138 5.364097 5.450268 14.493699 4.329297 24 C 2.453197 6.714616 8.615663 5.392295 5.549442 25 C 6.402981 1.322769 1.352565 11.777767 4.116795 26 C 3.743546 7.843929 9.629506 4.830628 6.819659 27 C 2.828233 6.591415 8.674679 4.831245 5.636106 28 C 4.877459 8.717844 10.572000 3.509214 7.924387 29 C 4.213330 7.605246 9.706519 3.509482 6.927511 30 C 5.069922 8.615061 10.611660 2.590980 7.975983 31 C 6.464218 9.753283 11.757054 1.162659 9.295183 32 H 3.327772 4.959248 6.082553 10.933730 2.142270 33 H 2.972934 2.730925 4.162127 9.479896 2.159789 34 H 4.067527 3.300840 3.916569 11.131405 2.193584 35 H 2.788834 5.287304 7.161560 9.302554 2.828771 36 H 4.057125 5.499131 6.959138 11.051069 2.764466 37 H 3.250589 6.381101 7.969265 10.119913 3.498861 38 H 3.788698 1.921181 4.050944 9.738539 1.932030 39 H 5.268541 3.538227 4.939752 11.520029 2.709102 40 H 7.580953 6.051506 5.757677 15.062945 4.726879 41 H 7.571710 5.289683 5.822841 13.981961 4.712020 42 H 6.410180 3.226026 2.152633 12.918183 4.004053 43 H 3.358003 7.318829 8.674669 7.741327 5.824183 44 H 7.105748 2.102383 2.149514 11.943431 4.950604 45 H 4.108441 8.208574 9.829362 5.631448 7.095610 46 H 2.446331 5.907555 8.069328 5.650480 4.877456 47 H 5.844272 9.638222 11.411336 3.492060 8.893961 48 H 4.841985 7.789061 9.953522 3.492751 7.268719 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901735 3.066682 0.000000 15 C 1.504671 2.906095 3.870914 2.485992 0.000000 16 C 3.155124 3.098675 1.395172 3.813615 4.486532 17 C 3.570322 3.635425 1.396258 3.628592 4.915796 18 C 3.672370 4.449741 5.905517 4.275578 2.218702 19 C 4.435459 4.400198 2.450309 4.832911 5.824538 20 C 4.744225 4.800176 2.441079 4.681955 6.168686 21 C 4.896074 2.530906 3.609256 6.110984 5.431318 22 C 3.910870 4.571903 6.187054 4.756875 2.436332 23 C 5.069545 5.082687 2.795985 5.174684 6.526001 24 C 4.938420 5.578806 7.044897 5.325994 3.582464 25 C 5.634047 3.474952 4.213438 6.560416 6.142879 26 C 6.168991 6.680538 8.326500 6.619050 4.728366 27 C 5.218581 5.877689 7.077786 5.347055 4.120561 28 C 7.360383 7.819757 9.434157 7.689209 5.975579 29 C 6.580941 7.143423 8.347616 6.620791 5.505694 30 C 7.542187 8.027188 9.448586 7.694566 6.305292 31 C 8.916340 9.352481 10.749065 8.998906 7.715451 32 H 1.094343 2.812471 2.633326 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149375 2.579341 34 H 2.762724 1.089948 2.829994 4.230683 3.124383 35 H 2.165248 4.184884 3.537964 1.091002 2.743759 36 H 2.170608 4.234976 2.692157 1.092994 3.440907 37 H 2.162975 4.699319 4.008226 1.093023 2.718731 38 H 3.220037 2.409645 2.727075 3.781443 3.745968 39 H 3.761868 3.869267 2.130343 3.645684 4.943532 40 H 5.145142 5.084882 3.426299 5.607615 6.464635 41 H 5.628967 5.707774 3.426356 5.390951 7.026906 42 H 5.086321 2.870353 3.919109 6.387114 5.615766 43 H 4.944826 5.449422 7.188715 5.797010 3.496177 44 H 6.481074 4.457951 5.010555 7.275152 6.979253 45 H 6.356977 6.822674 8.582445 6.942793 4.859619 46 H 4.565035 5.317333 6.248064 4.563357 3.713115 47 H 8.300169 8.702781 10.410585 8.673587 6.872191 48 H 7.043783 7.601325 8.608241 6.936092 6.136450 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640084 6.814341 0.000000 19 C 1.384615 2.782718 7.998667 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744985 4.286243 6.826287 4.501582 4.967785 22 C 6.654362 7.289136 1.372954 8.007443 8.555814 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917035 7.797102 1.469654 9.266944 9.165016 25 C 4.877270 4.314794 7.252521 5.542625 5.040540 26 C 9.117321 9.143923 2.509723 10.483678 10.510542 27 C 8.133404 7.594770 2.481072 9.430593 8.962079 28 C 10.316494 10.141557 3.778462 11.674491 11.520283 29 C 9.454424 8.763529 3.760529 10.734638 10.120419 30 C 10.473088 9.976419 4.270775 11.793954 11.348629 31 C 11.819648 11.195304 5.699077 13.125813 12.557441 32 H 2.736676 3.856074 4.305599 3.967525 4.822787 33 H 4.135605 4.487382 3.628618 5.466149 5.742831 34 H 2.891525 4.123831 4.787074 4.167587 5.117537 35 H 4.548221 3.839409 4.089520 5.566473 4.988525 36 H 3.347282 3.002397 5.342221 4.128840 3.842416 37 H 4.527543 4.630487 4.294490 5.489172 5.574008 38 H 4.015340 2.893805 4.928733 5.069051 4.213437 39 H 3.351904 1.084164 6.606271 3.866821 2.148143 40 H 2.152417 3.866103 8.650486 1.083440 3.410881 41 H 3.842238 2.165457 8.917646 3.400447 1.084121 42 H 3.676443 4.781580 7.099530 4.361398 5.342858 43 H 7.572926 8.328521 2.219766 8.915307 9.581922 44 H 5.763143 4.862633 7.956963 6.323495 5.493192 45 H 9.229516 9.525902 2.744184 10.600630 10.868646 46 H 7.383928 6.649324 2.668701 8.633492 8.001677 47 H 11.240643 11.165001 4.653936 12.608535 12.543500 48 H 9.803688 8.856495 4.628107 11.027613 10.178087 21 22 23 24 25 21 C 0.000000 22 C 6.865964 0.000000 23 C 5.039465 8.844954 0.000000 24 C 7.829008 2.537098 9.800633 0.000000 25 C 2.089242 7.654412 5.589856 7.956741 0.000000 26 C 8.833074 3.023294 11.093469 1.402923 9.031407 27 C 8.045858 3.775602 9.771831 1.402355 7.827444 28 C 9.883724 4.406697 12.200162 2.424385 9.869836 29 C 9.184190 4.956927 11.006462 2.425259 8.776419 30 C 10.047728 5.215311 12.165930 2.801316 9.757675 31 C 11.279659 6.619984 13.437220 4.229636 10.841270 32 H 4.931868 4.210357 4.841043 5.685565 6.023747 33 H 3.201143 3.814245 6.125417 4.662364 3.870492 34 H 2.644258 4.596322 5.107550 6.056714 4.134341 35 H 6.394957 4.866511 5.723458 4.890032 6.515560 36 H 6.130150 5.780542 4.312254 6.390230 6.560702 37 H 6.992254 4.638555 5.929340 5.349386 7.579655 38 H 3.676305 5.656468 5.115916 5.626763 3.139003 39 H 4.673877 7.271882 3.372240 7.419845 4.259039 40 H 5.013023 8.508882 2.162160 9.982412 6.291576 41 H 5.752843 9.428319 2.144633 9.837038 5.505677 42 H 1.081205 6.933258 5.137444 8.216941 3.149026 43 H 7.602624 1.080619 9.816346 2.947141 8.460823 44 H 3.135009 8.473704 6.176471 8.520957 1.081465 45 H 8.945396 2.725230 11.329837 2.165018 9.368912 46 H 7.481265 4.041489 8.876024 2.146418 7.163576 47 H 10.712466 5.065773 13.185258 3.407462 10.756778 48 H 9.543838 5.899328 11.167082 3.408624 8.917926 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074133 7.515917 8.388942 33 H 5.702741 5.023959 6.817062 6.258330 7.061780 34 H 7.053643 6.554404 8.282863 7.860876 8.644906 35 H 6.244512 4.653901 7.180335 5.843015 7.012787 36 H 7.699229 6.337753 8.754300 7.578862 8.706201 37 H 6.537075 5.503337 7.625879 6.756727 7.725895 38 H 6.923136 5.325978 7.787053 6.401846 7.563881 39 H 8.796040 7.039236 9.685842 8.115616 9.387403 40 H 11.140789 10.253490 12.380323 11.584981 12.589010 41 H 11.208836 9.502358 12.145381 10.582904 11.865027 42 H 9.154318 8.590592 10.284720 9.784674 10.576925 43 H 2.914558 4.322616 4.251000 5.322138 5.296575 44 H 9.593314 8.244718 10.320343 9.074246 10.085566 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382027 3.255959 0.000000 34 H 10.009068 2.600695 1.779371 0.000000 35 H 8.253039 3.058782 4.262093 4.741862 0.000000 36 H 9.983795 2.497252 4.715036 4.522363 1.776206 37 H 9.032193 2.474152 4.856141 4.871244 1.774243 38 H 8.734625 4.031691 2.595469 3.460912 3.485379 39 H 10.537641 4.316167 4.524804 4.583232 3.536803 40 H 13.947538 4.492456 6.144167 4.647958 6.436770 41 H 13.010798 5.802727 6.595949 6.117769 5.550456 42 H 11.854726 4.892618 3.584329 2.543418 6.828024 43 H 6.630577 5.142605 4.653960 5.377110 5.922955 44 H 11.073349 6.955244 4.764855 5.186555 7.110680 45 H 4.579426 6.841237 5.857494 7.035025 6.727617 46 H 4.595302 5.568494 4.590173 6.084984 3.764381 47 H 2.674648 8.952500 7.679105 9.101276 8.210238 48 H 2.674653 8.044134 6.782586 8.410878 6.042546 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982825 4.816679 0.000000 39 H 3.161975 4.703488 2.407628 0.000000 40 H 4.931720 6.133619 6.047650 4.950171 0.000000 41 H 4.514281 6.281910 4.762545 2.499038 4.299194 42 H 6.394126 7.165871 4.506812 5.344462 4.652661 43 H 6.815840 5.598878 6.651068 8.332544 9.348735 44 H 7.244157 8.325833 3.662558 4.640792 7.107316 45 H 8.026558 6.781298 7.418331 9.290118 11.169108 46 H 5.484958 4.852713 4.466868 6.038857 9.507884 47 H 9.749726 8.557215 8.798565 10.735903 13.276560 48 H 7.810229 7.145105 6.522464 8.103601 11.935213 41 42 43 44 45 41 H 0.000000 42 H 6.217623 0.000000 43 H 10.473558 7.597277 0.000000 44 H 5.767597 4.166306 9.282411 0.000000 45 H 11.639666 9.144820 2.246483 10.012244 0.000000 46 H 8.494067 8.085757 4.795916 7.557605 4.296970 47 H 13.190952 11.066818 4.697752 11.212806 2.451857 48 H 10.535542 10.230449 6.345084 9.101784 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760238 0.0623323 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4211303871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3571 774. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3361 2800. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000533 -0.000002864 -0.000001955 2 9 0.000000325 -0.000002190 -0.000000784 3 9 -0.000000217 0.000001152 -0.000000215 4 8 -0.000000168 0.000001350 0.000000510 5 7 0.000000026 -0.000001091 0.000002797 6 7 0.000000266 -0.000000120 -0.000001237 7 7 -0.000000254 0.000000497 0.000003276 8 7 0.000000052 -0.000001209 0.000004649 9 7 -0.000000381 0.000002451 0.000000052 10 6 -0.000000003 -0.000000083 0.000000036 11 6 0.000000125 -0.000000269 -0.000001613 12 6 0.000000103 -0.000001520 0.000001184 13 6 0.000000077 0.000000348 0.000000152 14 6 -0.000000001 0.000001062 -0.000002553 15 6 0.000000131 -0.000001024 -0.000001435 16 6 0.000000160 -0.000000856 -0.000000170 17 6 -0.000000259 0.000001798 0.000000209 18 6 0.000000320 -0.000001029 -0.000001355 19 6 -0.000000076 -0.000000548 -0.000000637 20 6 -0.000000360 0.000002040 0.000000246 21 6 -0.000000215 -0.000001633 0.000003580 22 6 0.000000343 -0.000002547 -0.000001837 23 6 0.000000115 0.000000896 0.000000022 24 6 0.000000007 -0.000000347 -0.000001079 25 6 -0.000000400 0.000000164 0.000004875 26 6 0.000000073 -0.000001154 -0.000001288 27 6 -0.000000147 0.000001182 -0.000000436 28 6 0.000000075 -0.000000483 -0.000000830 29 6 -0.000000326 0.000002012 -0.000000587 30 6 -0.000000223 0.000001077 -0.000000312 31 6 0.000000190 0.000002002 -0.000000548 32 1 0.000000225 -0.000001315 -0.000001955 33 1 0.000000132 -0.000001369 0.000001327 34 1 0.000000185 -0.000002391 0.000000880 35 1 -0.000000089 0.000001916 -0.000002277 36 1 -0.000000049 0.000001404 -0.000002724 37 1 0.000000163 0.000000650 -0.000003806 38 1 -0.000000255 0.000001425 0.000001708 39 1 -0.000000386 0.000002662 0.000000565 40 1 0.000000259 -0.000001470 -0.000000742 41 1 -0.000000364 0.000003202 0.000000528 42 1 0.000000182 -0.000002958 0.000003221 43 1 0.000000467 -0.000003481 -0.000001841 44 1 -0.000000447 0.000000962 0.000005674 45 1 0.000000420 -0.000002345 -0.000001472 46 1 -0.000000185 0.000001913 -0.000000652 47 1 0.000000208 -0.000001073 -0.000001001 48 1 -0.000000357 0.000003201 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005674 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 0.000000383 RMS 0.000000063 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 34 DE= 2.09D-11 DEPred=-1.95D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.00D-04 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00048 0.00170 0.00231 0.00400 0.00472 Eigenvalues --- 0.00545 0.00961 0.01209 0.01400 0.01511 Eigenvalues --- 0.01800 0.01901 0.01943 0.02040 0.02072 Eigenvalues --- 0.02136 0.02141 0.02150 0.02176 0.02184 Eigenvalues --- 0.02190 0.02206 0.02213 0.02222 0.02233 Eigenvalues --- 0.02243 0.02268 0.02275 0.02287 0.02474 Eigenvalues --- 0.02485 0.02522 0.02793 0.03825 0.04673 Eigenvalues --- 0.04826 0.04945 0.05287 0.05527 0.05574 Eigenvalues --- 0.05697 0.05873 0.06243 0.06405 0.06752 Eigenvalues --- 0.07346 0.08142 0.08914 0.09330 0.11563 Eigenvalues --- 0.12906 0.14101 0.15381 0.15951 0.15995 Eigenvalues --- 0.16002 0.16003 0.16010 0.16016 0.16018 Eigenvalues --- 0.16062 0.16104 0.16565 0.16594 0.16925 Eigenvalues --- 0.17767 0.18683 0.18886 0.21805 0.22094 Eigenvalues --- 0.22576 0.22657 0.23154 0.23585 0.24022 Eigenvalues --- 0.24248 0.24643 0.24698 0.24980 0.25015 Eigenvalues --- 0.25075 0.25496 0.25953 0.26673 0.27316 Eigenvalues --- 0.27925 0.29161 0.29731 0.30521 0.31505 Eigenvalues --- 0.32002 0.32681 0.33986 0.34448 0.34480 Eigenvalues --- 0.34528 0.34651 0.34818 0.35026 0.35285 Eigenvalues --- 0.35407 0.35414 0.35459 0.35512 0.35563 Eigenvalues --- 0.35580 0.35655 0.35870 0.36113 0.36363 Eigenvalues --- 0.37173 0.41378 0.41898 0.42289 0.42965 Eigenvalues --- 0.42970 0.43980 0.45347 0.46005 0.46332 Eigenvalues --- 0.46695 0.47009 0.47546 0.47680 0.47914 Eigenvalues --- 0.48847 0.49235 0.49914 0.51879 0.53314 Eigenvalues --- 0.53462 0.55560 0.56614 0.57416 0.61377 Eigenvalues --- 0.64326 0.65705 1.26248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-5.66531555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42175 0.57825 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65394 R6 1.84544 0.00000 -0.00000 0.00000 -0.00000 1.84544 R7 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45361 0.00000 -0.00000 0.00000 0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 -0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 -0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 -0.00000 0.00000 -0.00000 0.00000 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 2.04207 -0.00000 0.00000 -0.00000 0.00000 2.04207 R40 2.65114 -0.00000 -0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 0.00000 0.00000 0.00000 0.00000 2.64785 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69913 0.00000 0.00000 0.00000 0.00000 2.69914 A1 1.56373 0.00000 0.00000 0.00000 0.00000 1.56373 A2 1.86931 -0.00000 0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 0.00000 -0.00000 0.00000 -0.00000 2.09774 A4 1.91096 -0.00000 0.00000 0.00000 0.00000 1.91096 A5 2.27378 0.00000 -0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A7 1.79351 -0.00000 -0.00000 0.00000 -0.00000 1.79351 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 1.90864 -0.00000 -0.00000 -0.00000 -0.00000 1.90864 A14 1.92468 -0.00000 0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 -0.00000 0.00000 -0.00000 0.00000 1.94170 A16 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A17 1.85529 0.00000 -0.00000 0.00000 -0.00000 1.85529 A18 1.92038 0.00000 -0.00000 0.00000 0.00000 1.92038 A19 1.90047 0.00000 -0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 -0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 0.00000 0.00000 -0.00000 -0.00000 1.89321 A23 1.87753 0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 0.00000 -0.00000 0.00000 -0.00000 1.89622 A25 1.94583 0.00000 0.00000 0.00000 0.00000 1.94583 A26 1.90580 -0.00000 0.00000 0.00000 0.00000 1.90580 A27 2.14683 -0.00000 -0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 0.00000 0.00000 0.00000 0.00000 2.10647 A29 2.02988 -0.00000 -0.00000 0.00000 0.00000 2.02988 A30 1.92527 0.00000 -0.00000 0.00000 0.00000 1.92527 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92005 0.00000 0.00000 0.00000 0.00000 1.92005 A33 1.89954 -0.00000 -0.00000 -0.00000 -0.00000 1.89954 A34 1.89642 -0.00000 -0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 -0.00000 -0.00000 -0.00000 -0.00000 1.89118 A36 1.98258 -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 0.000151 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.130000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701780 2.561318 2 9 0 -3.564247 -1.135648 1.728428 3 9 0 -6.998802 -1.092803 -1.443555 4 8 0 -0.864749 0.296270 -1.249962 5 7 0 -2.135514 2.031955 0.742231 6 7 0 1.550923 -1.020045 0.227146 7 7 0 -1.833456 2.739977 -0.366262 8 7 0 -3.515243 3.729883 0.759047 9 7 0 8.659186 0.911986 -1.677953 10 6 0 -1.554880 -0.207058 -0.135186 11 6 0 -0.884130 -1.560265 0.255162 12 6 0 -1.433967 0.798781 1.032361 13 6 0 -3.029924 -0.450651 -0.476126 14 6 0 -0.801610 -2.504712 -0.945160 15 6 0 0.479665 -1.381927 0.865323 16 6 0 -3.962319 -0.898754 0.460009 17 6 0 -3.507816 -0.232460 -1.769783 18 6 0 2.650896 -0.965762 1.052947 19 6 0 -5.297009 -1.122075 0.166939 20 6 0 -4.838942 -0.442701 -2.115107 21 6 0 -3.139749 2.632608 1.396881 22 6 0 2.402111 -1.304625 2.359958 23 6 0 -5.712464 -0.884499 -1.134373 24 6 0 3.947694 -0.566702 0.488191 25 6 0 -2.690731 3.745941 -0.313033 26 6 0 5.110922 -0.519200 1.271030 27 6 0 4.033275 -0.222349 -0.868532 28 6 0 6.322945 -0.139961 0.719956 29 6 0 5.240441 0.158413 -1.431417 30 6 0 6.394705 0.201823 -0.638255 31 6 0 7.643016 0.593329 -1.211441 32 1 0 -1.525467 -2.012165 1.018089 33 1 0 -0.376776 1.029776 1.186556 34 1 0 -1.850125 0.392421 1.954136 35 1 0 -0.146597 -2.087145 -1.711242 36 1 0 -1.792583 -2.665239 -1.377409 37 1 0 -0.401456 -3.472660 -0.632663 38 1 0 -1.066348 1.250162 -1.305907 39 1 0 -2.801648 0.105017 -2.520016 40 1 0 -5.984065 -1.468828 0.929539 41 1 0 -5.197502 -0.270205 -3.123571 42 1 0 -3.552457 2.246646 2.318678 43 1 0 3.084734 -1.344372 3.196728 44 1 0 -2.712100 4.513920 -1.074163 45 1 0 5.076434 -0.781622 2.323146 46 1 0 3.134872 -0.257789 -1.474206 47 1 0 7.216272 -0.107108 1.334343 48 1 0 5.295608 0.423012 -2.482047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430786 0.000000 3 F 8.744292 4.675413 0.000000 4 O 4.596446 4.267140 6.292346 0.000000 5 N 5.057602 3.612142 6.180077 2.931941 0.000000 6 N 2.560016 5.332184 8.711736 3.122500 4.813505 7 N 5.914145 4.733269 6.521623 2.773269 1.349552 8 N 7.137808 4.961400 6.343890 4.780264 2.187897 9 N 9.346089 12.853348 15.787550 9.553409 11.119225 10 C 3.849731 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087692 6.363441 2.390083 3.835002 12 C 3.655506 2.960510 6.377746 2.405311 1.448123 13 C 5.008346 2.369553 4.135248 2.417581 2.906493 14 C 3.917824 4.081002 6.375507 2.818225 5.020751 15 C 1.747025 4.142322 7.832112 3.016326 4.302197 16 C 5.222230 1.350359 3.589072 3.734571 3.464957 17 C 6.249095 3.613366 3.610208 2.745099 3.649795 18 C 2.535378 6.254050 9.968216 4.388151 5.656197 19 C 6.530109 2.332573 2.343213 4.864590 4.502657 20 C 7.395734 4.108258 2.353425 4.133856 4.647239 21 C 5.939479 3.806557 6.069519 4.199985 1.340835 22 C 1.710515 6.002068 10.143410 5.125111 5.860021 23 C 7.489786 3.587972 1.339272 4.990783 4.982160 24 C 3.975909 7.634864 11.128082 5.188979 6.619892 25 C 7.055644 5.362883 6.576550 4.014010 2.087965 26 C 4.698511 8.709063 12.423503 6.536746 7.700575 27 C 4.972799 8.080882 11.081294 4.940151 6.762426 28 C 6.072993 9.988242 13.529880 7.465509 8.732883 29 C 6.289768 9.443609 12.303039 6.109442 7.914519 30 C 6.761451 10.323311 13.480007 7.285793 8.832879 31 C 8.185782 11.714732 14.740413 8.513037 10.075025 32 H 2.767353 2.330126 6.071434 3.302950 4.099166 33 H 3.259183 3.891357 7.434653 2.590902 2.072425 34 H 3.393813 2.307412 6.345003 3.353574 2.058697 35 H 4.382714 4.941357 6.929148 2.531638 5.190598 36 H 4.786382 3.889044 5.438902 3.106067 5.164698 37 H 3.829451 4.586897 7.060188 3.847146 5.932797 38 H 5.193321 4.597693 6.379847 0.976566 2.439096 39 H 6.457764 4.491112 4.495514 2.324046 3.846957 40 H 6.933418 2.569971 2.608191 5.837224 5.205950 41 H 8.351463 5.192149 2.596884 4.754372 5.442438 42 H 5.845083 3.433431 6.097837 4.874724 2.130494 43 H 2.445364 6.812373 11.102848 6.169537 6.683945 44 H 7.990102 6.363827 7.067363 4.607839 3.129200 45 H 4.429053 8.668356 12.652913 7.016168 7.901120 46 H 4.904636 7.477012 10.168065 4.044037 6.158936 47 H 6.771538 10.836641 14.517460 8.493777 9.611560 48 H 7.113904 9.932500 12.430957 6.283637 8.258707 6 7 8 9 10 6 N 0.000000 7 N 5.093518 0.000000 8 N 6.964967 2.252696 0.000000 9 N 7.608518 10.731152 12.731702 0.000000 10 C 3.230827 2.969177 4.488004 10.390357 0.000000 11 C 2.494415 4.447411 5.929782 10.046085 1.559951 12 C 3.586931 2.425691 3.605241 10.451333 1.545800 13 C 4.669365 3.409357 4.386120 11.829474 1.533406 14 C 3.018766 5.376485 7.009872 10.085508 2.550037 15 C 1.298392 4.884406 6.488542 8.867629 2.553567 16 C 5.519491 4.295945 4.659783 12.928730 2.574581 17 C 5.495349 3.689002 4.700553 12.221052 2.546864 18 C 1.376529 5.987993 7.756077 6.861727 4.435745 19 C 6.848957 5.214974 5.202574 14.223797 3.864203 20 C 6.830070 4.713900 5.236736 13.572979 3.841964 21 C 6.059089 2.196953 1.323571 12.313813 3.594821 22 C 2.313956 6.459962 7.932482 7.769754 4.805015 23 C 7.391137 5.364096 5.450260 14.493694 4.329297 24 C 2.453197 6.714604 8.615650 5.392295 5.549438 25 C 6.402972 1.322769 1.352565 11.777730 4.116794 26 C 3.743545 7.843937 9.629515 4.830628 6.819662 27 C 2.828232 6.591372 8.674634 4.831245 5.636089 28 C 4.877459 8.717843 10.571999 3.509214 7.924386 29 C 4.213329 7.605199 9.706468 3.509482 6.927494 30 C 5.069921 8.615035 10.611631 2.590980 7.975974 31 C 6.464217 9.753253 11.757020 1.162659 9.295172 32 H 3.327773 4.959248 6.082551 10.933731 2.142270 33 H 2.972921 2.730924 4.162129 9.479868 2.159789 34 H 4.067516 3.300840 3.916569 11.131381 2.193584 35 H 2.788840 5.287303 7.161558 9.302565 2.828770 36 H 4.057129 5.499131 6.959136 11.051078 2.764467 37 H 3.250596 6.381101 7.969263 10.119930 3.498861 38 H 3.788694 1.921181 4.050943 9.738521 1.932031 39 H 5.268542 3.538229 4.939749 11.520025 2.709102 40 H 7.580950 6.051504 5.757669 15.062937 4.726879 41 H 7.571711 5.289683 5.822835 13.981959 4.712020 42 H 6.410169 3.226026 2.152633 12.918150 4.004051 43 H 3.358003 7.318839 8.674679 7.741329 5.824187 44 H 7.105740 2.102383 2.149514 11.943393 4.950603 45 H 4.108441 8.208603 9.829395 5.631448 7.095621 46 H 2.446330 5.907489 8.069261 5.650480 4.877430 47 H 5.844271 9.638232 11.411348 3.492060 8.893964 48 H 4.841984 7.788994 9.953450 3.492752 7.268695 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066683 0.000000 15 C 1.504672 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813618 4.486531 17 C 3.570321 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449735 5.905516 4.275581 2.218702 19 C 4.435459 4.400197 2.450309 4.832914 5.824536 20 C 4.744224 4.800176 2.441079 4.681957 6.168686 21 C 4.896072 2.530906 3.609253 6.110983 5.431317 22 C 3.910869 4.571907 6.187055 4.756873 2.436331 23 C 5.069544 5.082686 2.795985 5.174687 6.526000 24 C 4.938420 5.578794 7.044894 5.325999 3.582464 25 C 5.634046 3.474952 4.213436 6.560414 6.142879 26 C 6.168991 6.680540 8.326502 6.619048 4.728366 27 C 5.218580 5.877656 7.077774 5.347070 4.120560 28 C 7.360382 7.819752 9.434157 7.689210 5.975579 29 C 6.580940 7.143389 8.347604 6.620805 5.505693 30 C 7.542187 8.027168 9.448579 7.694574 6.305292 31 C 8.916339 9.352458 10.749057 8.998915 7.715451 32 H 1.094343 2.812472 2.633324 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149374 2.579340 34 H 2.762724 1.089948 2.829994 4.230683 3.124380 35 H 2.165248 4.184883 3.537965 1.091002 2.743760 36 H 2.170609 4.234977 2.692159 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781442 3.745969 39 H 3.761867 3.869268 2.130343 3.645683 4.943534 40 H 5.145141 5.084881 3.426299 5.607619 6.464633 41 H 5.628967 5.707775 3.426356 5.390952 7.026907 42 H 5.086319 2.870353 3.919105 6.387113 5.615763 43 H 4.944826 5.449427 7.188716 5.797007 3.496176 44 H 6.481073 4.457951 5.010552 7.275151 6.979254 45 H 6.356978 6.822692 8.582454 6.942785 4.859620 46 H 4.565034 5.317284 6.248046 4.563381 3.713113 47 H 8.300169 8.702785 10.410588 8.673584 6.872191 48 H 7.043781 7.601279 8.608222 6.936113 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640081 6.814342 0.000000 19 C 1.384615 2.782718 7.998665 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744979 4.286240 6.826282 4.501575 4.967781 22 C 6.654361 7.289138 1.372954 8.007441 8.555815 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917030 7.797101 1.469654 9.266940 9.165016 25 C 4.877266 4.314791 7.252519 5.542621 5.040537 26 C 9.117320 9.143927 2.509723 10.483678 10.510546 27 C 8.133392 7.594762 2.481071 9.430583 8.962073 28 C 10.316492 10.141559 3.778462 11.674490 11.520285 29 C 9.454412 8.763519 3.760529 10.734628 10.120412 30 C 10.473080 9.976416 4.270775 11.793948 11.348627 31 C 11.819639 11.195299 5.699077 13.125806 12.557438 32 H 2.736674 3.856071 4.305599 3.967523 4.822784 33 H 4.135604 4.487382 3.628611 5.466149 5.742831 34 H 2.891524 4.123832 4.787065 4.167587 5.117538 35 H 4.548224 3.839411 4.089524 5.566477 4.988527 36 H 3.347287 3.002398 5.342224 4.128845 3.842418 37 H 4.527546 4.630487 4.294493 5.489176 5.574009 38 H 4.015340 2.893806 4.928733 5.069051 4.213438 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650483 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676436 4.781577 7.099523 4.361391 5.342854 43 H 7.572924 8.328523 2.219766 8.915305 9.581923 44 H 5.763139 4.862631 7.956961 6.323491 5.493189 45 H 9.229522 9.525912 2.744185 10.600635 10.868655 46 H 7.383912 6.649309 2.668700 8.633479 8.001666 47 H 11.240643 11.165006 4.653936 12.608536 12.543505 48 H 9.803672 8.856480 4.628107 11.027600 10.178075 21 22 23 24 25 21 C 0.000000 22 C 6.865969 0.000000 23 C 5.039460 8.844953 0.000000 24 C 7.828994 2.537099 9.800631 0.000000 25 C 2.089243 7.654420 5.589852 7.956729 0.000000 26 C 8.833080 3.023295 11.093471 1.402923 9.031416 27 C 8.045816 3.775601 9.771824 1.402355 7.827399 28 C 9.883721 4.406698 12.200162 2.424385 9.869836 29 C 9.184144 4.956927 11.006454 2.425259 8.776368 30 C 10.047701 5.215311 12.165926 2.801316 9.757648 31 C 11.279628 6.619986 13.437216 4.229637 10.841237 32 H 4.931867 4.210356 4.841040 5.685565 6.023746 33 H 3.201144 3.814252 6.125417 4.662349 3.870492 34 H 2.644258 4.596322 5.107550 6.056701 4.134341 35 H 6.394955 4.866510 5.723462 4.890038 6.515558 36 H 6.130149 5.780540 4.312258 6.390235 6.560701 37 H 6.992253 4.638550 5.929343 5.349393 7.579654 38 H 3.676305 5.656476 5.115916 5.626757 3.139002 39 H 4.673875 7.271887 3.372240 7.419847 4.259038 40 H 5.013016 8.508878 2.162160 9.982407 6.291570 41 H 5.752839 9.428321 2.144633 9.837039 5.505674 42 H 1.081205 6.933262 5.137437 8.216927 3.149026 43 H 7.602632 1.080619 9.816344 2.947142 8.460834 44 H 3.135009 8.473713 6.176467 8.520946 1.081465 45 H 8.945423 2.725232 11.329843 2.165019 9.368945 46 H 7.481203 4.041488 8.876013 2.146418 7.163507 47 H 10.712475 5.065775 13.185261 3.407462 10.756791 48 H 9.543775 5.899328 11.167070 3.408624 8.917852 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136970 8.074133 7.515917 8.388942 33 H 5.702744 5.023918 6.817057 6.258289 7.061756 34 H 7.053642 6.554373 8.282857 7.860844 8.644886 35 H 6.244510 4.653918 7.180336 5.843031 7.012796 36 H 7.699227 6.337766 8.754300 7.578876 8.706209 37 H 6.537070 5.503361 7.625879 6.756752 7.725908 38 H 6.923143 5.325949 7.787054 6.401817 7.563867 39 H 8.796047 7.039228 9.685847 8.115608 9.387401 40 H 11.140788 10.253480 12.380319 11.584971 12.589003 41 H 11.208841 9.502354 12.145385 10.582899 11.865027 42 H 9.154322 8.590552 10.284716 9.784631 10.576899 43 H 2.914560 4.322616 4.251002 5.322139 5.296577 44 H 9.593326 8.244672 10.320345 9.074193 10.085539 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382001 3.255961 0.000000 34 H 10.009045 2.600696 1.779371 0.000000 35 H 8.253049 3.058782 4.262090 4.741861 0.000000 36 H 9.983804 2.497251 4.715036 4.522365 1.776206 37 H 9.032208 2.474152 4.856141 4.871244 1.774243 38 H 8.734607 4.031691 2.595468 3.460912 3.485377 39 H 10.537638 4.316165 4.524805 4.583234 3.536804 40 H 13.947531 4.492454 6.144166 4.647957 6.436774 41 H 13.010796 5.802724 6.595949 6.117770 5.550458 42 H 11.854696 4.892617 3.584330 2.543418 6.828022 43 H 6.630579 5.142604 4.653968 5.377111 5.922954 44 H 11.073315 6.955243 4.764856 5.186555 7.110678 45 H 4.579426 6.841237 5.857517 7.035039 6.727610 46 H 4.595303 5.568495 4.590115 6.084941 3.764408 47 H 2.674648 8.952500 7.679109 9.101276 8.210235 48 H 2.674653 8.044135 6.782533 8.410836 6.042568 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982825 4.816678 0.000000 39 H 3.161974 4.703487 2.407630 0.000000 40 H 4.931726 6.133624 6.047650 4.950171 0.000000 41 H 4.514282 6.281911 4.762547 2.499037 4.299195 42 H 6.394125 7.165870 4.506811 5.344460 4.652653 43 H 6.815838 5.598872 6.651076 8.332549 9.348730 44 H 7.244156 8.325831 3.662557 4.640791 7.107310 45 H 8.026551 6.781281 7.418352 9.290130 11.169111 46 H 5.484979 4.852753 4.466821 6.038842 9.507871 47 H 9.749723 8.557208 8.798573 10.735911 13.276559 48 H 7.810248 7.145139 6.522420 8.103586 11.935200 41 42 43 44 45 41 H 0.000000 42 H 6.217619 0.000000 43 H 10.473559 7.597282 0.000000 44 H 5.767594 4.166306 9.282424 0.000000 45 H 11.639675 9.144845 2.246487 10.012279 0.000000 46 H 8.494058 8.085700 4.795916 7.557534 4.296970 47 H 13.190958 11.066824 4.697755 11.212822 2.451857 48 H 10.535533 10.230389 6.345085 9.101706 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760237 0.0623324 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4216804394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2517 991. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3032 1656. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000471 -0.000002879 -0.000001970 2 9 0.000000306 -0.000002236 -0.000000706 3 9 -0.000000162 0.000001147 -0.000000189 4 8 -0.000000213 0.000001388 0.000000609 5 7 -0.000000119 -0.000000899 0.000002685 6 7 0.000000045 -0.000000156 -0.000001274 7 7 -0.000000292 0.000000193 0.000003628 8 7 -0.000000248 -0.000001089 0.000004966 9 7 -0.000000321 0.000002463 -0.000000019 10 6 -0.000000060 0.000000020 0.000000076 11 6 0.000000137 -0.000000350 -0.000001542 12 6 0.000000083 -0.000001258 0.000001235 13 6 -0.000000088 0.000000300 -0.000000019 14 6 0.000000038 0.000001014 -0.000002624 15 6 0.000000217 -0.000001013 -0.000001532 16 6 0.000000175 -0.000000775 -0.000000468 17 6 -0.000000158 0.000001754 0.000000430 18 6 0.000000182 -0.000001066 -0.000001414 19 6 0.000000109 -0.000000579 -0.000000415 20 6 -0.000000246 0.000002078 0.000000240 21 6 0.000000146 -0.000001993 0.000003545 22 6 0.000000397 -0.000002554 -0.000001647 23 6 -0.000000114 0.000000889 -0.000000114 24 6 0.000000126 -0.000000301 -0.000001116 25 6 -0.000000168 0.000000156 0.000004569 26 6 0.000000201 -0.000001131 -0.000001169 27 6 -0.000000097 0.000001236 -0.000000665 28 6 0.000000123 -0.000000408 -0.000000945 29 6 -0.000000202 0.000001963 -0.000000429 30 6 -0.000000157 0.000001116 -0.000000521 31 6 -0.000000158 0.000001890 -0.000000284 32 1 0.000000284 -0.000001284 -0.000001982 33 1 0.000000076 -0.000001410 0.000001338 34 1 0.000000256 -0.000002367 0.000000775 35 1 -0.000000101 0.000001914 -0.000002254 36 1 -0.000000001 0.000001430 -0.000002691 37 1 0.000000145 0.000000671 -0.000003806 38 1 -0.000000230 0.000001382 0.000001653 39 1 -0.000000388 0.000002661 0.000000612 40 1 0.000000207 -0.000001485 -0.000000760 41 1 -0.000000416 0.000003199 0.000000504 42 1 0.000000167 -0.000002887 0.000003122 43 1 0.000000539 -0.000003457 -0.000001828 44 1 -0.000000470 0.000001073 0.000005607 45 1 0.000000345 -0.000002326 -0.000001469 46 1 -0.000000188 0.000001864 -0.000000620 47 1 0.000000189 -0.000001048 -0.000001001 48 1 -0.000000362 0.000003152 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005607 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 0.000000026 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 35 DE= 4.55D-12 DEPred=-2.13D-11 R=-2.13D-01 Trust test=-2.13D-01 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00022 0.00169 0.00292 0.00370 0.00436 Eigenvalues --- 0.00555 0.01003 0.01207 0.01412 0.01506 Eigenvalues --- 0.01805 0.01904 0.01946 0.02062 0.02073 Eigenvalues --- 0.02136 0.02149 0.02162 0.02173 0.02184 Eigenvalues --- 0.02186 0.02206 0.02213 0.02219 0.02238 Eigenvalues --- 0.02246 0.02269 0.02276 0.02288 0.02482 Eigenvalues --- 0.02492 0.02521 0.02906 0.03898 0.04625 Eigenvalues --- 0.04855 0.04947 0.05338 0.05517 0.05610 Eigenvalues --- 0.05696 0.05947 0.06312 0.06490 0.07033 Eigenvalues --- 0.07384 0.08182 0.09145 0.09372 0.12302 Eigenvalues --- 0.14739 0.14912 0.15459 0.15956 0.15992 Eigenvalues --- 0.16002 0.16003 0.16010 0.16018 0.16023 Eigenvalues --- 0.16081 0.16111 0.16561 0.16679 0.17227 Eigenvalues --- 0.17586 0.18655 0.19969 0.21595 0.21982 Eigenvalues --- 0.22617 0.22700 0.23405 0.23745 0.24059 Eigenvalues --- 0.24295 0.24633 0.24783 0.24980 0.25025 Eigenvalues --- 0.25068 0.25613 0.26014 0.26684 0.27159 Eigenvalues --- 0.28023 0.29165 0.29960 0.30615 0.31989 Eigenvalues --- 0.32642 0.33054 0.34056 0.34453 0.34480 Eigenvalues --- 0.34530 0.34657 0.34830 0.35262 0.35358 Eigenvalues --- 0.35408 0.35412 0.35459 0.35505 0.35553 Eigenvalues --- 0.35616 0.35780 0.35928 0.36088 0.36634 Eigenvalues --- 0.37218 0.41585 0.42056 0.42497 0.42866 Eigenvalues --- 0.42953 0.44386 0.45276 0.45945 0.46624 Eigenvalues --- 0.46922 0.47259 0.47553 0.47686 0.48259 Eigenvalues --- 0.48853 0.49411 0.51438 0.52236 0.53402 Eigenvalues --- 0.53950 0.55173 0.57316 0.57556 0.62289 Eigenvalues --- 0.63868 0.66061 1.27077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-7.67122363D-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: 0.77681 0.22319 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 3.30140 -0.00000 0.00000 -0.00000 0.00000 3.30140 R2 3.23241 -0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 0.00000 -0.00000 0.00000 2.55181 R4 2.53086 0.00000 -0.00000 0.00000 -0.00000 2.53086 R5 2.65394 0.00000 -0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 -0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50119 0.00000 -0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 -0.00000 0.00000 -0.00000 2.06552 R29 2.61654 0.00000 -0.00000 0.00000 -0.00000 2.61654 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 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D43 1.13345 -0.00000 -0.00000 -0.00000 -0.00000 1.13345 D44 -0.96757 0.00000 -0.00000 -0.00000 -0.00000 -0.96757 D45 -0.95882 -0.00000 -0.00000 -0.00000 -0.00000 -0.95882 D46 -3.04332 -0.00000 -0.00000 -0.00000 -0.00000 -3.04332 D47 1.13884 0.00000 -0.00000 -0.00000 -0.00000 1.13884 D48 -3.09552 -0.00000 -0.00000 -0.00000 -0.00000 -3.09552 D49 0.05007 -0.00000 -0.00000 -0.00000 -0.00000 0.05007 D50 1.12704 -0.00000 -0.00000 -0.00000 -0.00000 1.12704 D51 -2.01055 -0.00000 -0.00000 -0.00000 -0.00000 -2.01055 D52 -0.98595 0.00000 -0.00000 -0.00000 -0.00000 -0.98595 D53 2.15964 0.00000 -0.00000 -0.00000 -0.00000 2.15964 D54 1.12689 -0.00000 0.00000 -0.00000 -0.00000 1.12689 D55 -0.97567 -0.00000 0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06442 -0.00000 0.00000 -0.00000 -0.00000 -3.06442 D57 -1.06918 0.00000 0.00000 -0.00000 0.00000 -1.06918 D58 3.11144 0.00000 0.00000 -0.00000 0.00000 3.11144 D59 1.02269 0.00000 0.00000 -0.00000 0.00000 1.02269 D60 -3.11721 0.00000 0.00000 -0.00000 0.00000 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-0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14152 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 0.000006 0.000004 NO Predicted change in Energy=-1.895838D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701772 2.561319 2 9 0 -3.564248 -1.135653 1.728426 3 9 0 -6.998801 -1.092807 -1.443561 4 8 0 -0.864749 0.296275 -1.249959 5 7 0 -2.135518 2.031955 0.742236 6 7 0 1.550924 -1.020044 0.227146 7 7 0 -1.833459 2.739979 -0.366256 8 7 0 -3.515246 3.729883 0.759053 9 7 0 8.659190 0.911974 -1.677956 10 6 0 -1.554880 -0.207056 -0.135184 11 6 0 -0.884129 -1.560263 0.255162 12 6 0 -1.433970 0.798781 1.032364 13 6 0 -3.029924 -0.450651 -0.476126 14 6 0 -0.801608 -2.504709 -0.945161 15 6 0 0.479665 -1.381924 0.865322 16 6 0 -3.962320 -0.898757 0.460006 17 6 0 -3.507815 -0.232457 -1.769784 18 6 0 2.650896 -0.965759 1.052946 19 6 0 -5.297009 -1.122080 0.166934 20 6 0 -4.838941 -0.442700 -2.115109 21 6 0 -3.139753 2.632607 1.396886 22 6 0 2.402111 -1.304618 2.359958 23 6 0 -5.712463 -0.884501 -1.134377 24 6 0 3.947695 -0.566701 0.488190 25 6 0 -2.690735 3.745943 -0.313026 26 6 0 5.110922 -0.519192 1.271031 27 6 0 4.033278 -0.222359 -0.868536 28 6 0 6.322945 -0.139956 0.719956 29 6 0 5.240445 0.158401 -1.431421 30 6 0 6.394707 0.201817 -0.638258 31 6 0 7.643019 0.593320 -1.211445 32 1 0 -1.525466 -2.012165 1.018088 33 1 0 -0.376779 1.029777 1.186561 34 1 0 -1.850129 0.392419 1.954138 35 1 0 -0.146596 -2.087140 -1.711242 36 1 0 -1.792581 -2.665236 -1.377410 37 1 0 -0.401453 -3.472656 -0.632665 38 1 0 -1.066348 1.250166 -1.305903 39 1 0 -2.801647 0.105022 -2.520015 40 1 0 -5.984065 -1.468836 0.929533 41 1 0 -5.197500 -0.270202 -3.123573 42 1 0 -3.552461 2.246643 2.318683 43 1 0 3.084734 -1.344363 3.196729 44 1 0 -2.712103 4.513924 -1.074155 45 1 0 5.076432 -0.781606 2.323149 46 1 0 3.134876 -0.257803 -1.474211 47 1 0 7.216271 -0.107099 1.334345 48 1 0 5.295614 0.422992 -2.482053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430786 0.000000 3 F 8.744293 4.675413 0.000000 4 O 4.596443 4.267140 6.292346 0.000000 5 N 5.057597 3.612144 6.180078 2.931941 0.000000 6 N 2.560016 5.332185 8.711736 3.122500 4.813509 7 N 5.914140 4.733270 6.521624 2.773269 1.349552 8 N 7.137803 4.961404 6.343894 4.780265 2.187897 9 N 9.346089 12.853352 15.787551 9.553412 11.119235 10 C 3.849728 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835002 12 C 3.655501 2.960511 6.377746 2.405311 1.448123 13 C 5.008345 2.369553 4.135248 2.417581 2.906493 14 C 3.917826 4.081000 6.375505 2.818226 5.020751 15 C 1.747025 4.142322 7.832112 3.016325 4.302197 16 C 5.222230 1.350359 3.589072 3.734572 3.464958 17 C 6.249094 3.613366 3.610208 2.745099 3.649795 18 C 2.535378 6.254051 9.968216 4.388150 5.656199 19 C 6.530110 2.332573 2.343213 4.864590 4.502658 20 C 7.395734 4.108258 2.353425 4.133856 4.647240 21 C 5.939474 3.806560 6.069522 4.199985 1.340835 22 C 1.710515 6.002069 10.143410 5.125109 5.860019 23 C 7.489787 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634866 11.128082 5.188979 6.619896 25 C 7.055639 5.362885 6.576552 4.014010 2.087965 26 C 4.698510 8.709065 12.423503 6.536744 7.700575 27 C 4.972799 8.080886 11.081295 4.940155 6.762437 28 C 6.072993 9.988244 13.529880 7.465509 8.732886 29 C 6.289768 9.443613 12.303041 6.109447 7.914532 30 C 6.761451 10.323314 13.480008 7.285795 8.832887 31 C 8.185782 11.714736 14.740414 8.513040 10.075034 32 H 2.767354 2.330125 6.071435 3.302950 4.099166 33 H 3.259177 3.891358 7.434653 2.590902 2.072425 34 H 3.393809 2.307413 6.345003 3.353573 2.058697 35 H 4.382715 4.941355 6.929146 2.531638 5.190598 36 H 4.786384 3.889042 5.438900 3.106068 5.164698 37 H 3.829454 4.586895 7.060187 3.847147 5.932797 38 H 5.193317 4.597694 6.379848 0.976566 2.439096 39 H 6.457763 4.491111 4.495514 2.324046 3.846957 40 H 6.933419 2.569971 2.608191 5.837224 5.205952 41 H 8.351463 5.192148 2.596884 4.754372 5.442438 42 H 5.845078 3.433434 6.097840 4.874724 2.130494 43 H 2.445364 6.812374 11.102848 6.169533 6.683942 44 H 7.990097 6.363829 7.067366 4.607840 3.129200 45 H 4.429052 8.668356 12.652912 7.016164 7.901115 46 H 4.904637 7.477017 10.168067 4.044045 6.158951 47 H 6.771538 10.836642 14.517460 8.493775 9.611560 48 H 7.113904 9.932505 12.430959 6.283644 8.258723 6 7 8 9 10 6 N 0.000000 7 N 5.093520 0.000000 8 N 6.964970 2.252696 0.000000 9 N 7.608518 10.731162 12.731713 0.000000 10 C 3.230829 2.969177 4.488004 10.390361 0.000000 11 C 2.494415 4.447411 5.929783 10.046086 1.559951 12 C 3.586934 2.425691 3.605241 10.451341 1.545800 13 C 4.669365 3.409357 4.386122 11.829477 1.533406 14 C 3.018765 5.376486 7.009873 10.085505 2.550037 15 C 1.298392 4.884405 6.488542 8.867630 2.553567 16 C 5.519492 4.295946 4.659787 12.928733 2.574581 17 C 5.495349 3.689002 4.700555 12.221054 2.546864 18 C 1.376529 5.987994 7.756078 6.861727 4.435746 19 C 6.848958 5.214975 5.202579 14.223799 3.864204 20 C 6.830070 4.713900 5.236738 13.572980 3.841964 21 C 6.059092 2.196953 1.323571 12.313824 3.594822 22 C 2.313956 6.459959 7.932479 7.769754 4.805014 23 C 7.391137 5.364097 5.450264 14.493695 4.329297 24 C 2.453197 6.714608 8.615654 5.392296 5.549439 25 C 6.402974 1.322769 1.352565 11.777742 4.116794 26 C 3.743545 7.843936 9.629514 4.830628 6.819662 27 C 2.828233 6.591383 8.674646 4.831245 5.636094 28 C 4.877459 8.717845 10.572001 3.509214 7.924387 29 C 4.213329 7.605212 9.706482 3.509482 6.927499 30 C 5.069921 8.615043 10.611640 2.590980 7.975977 31 C 6.464217 9.753262 11.757031 1.162659 9.295176 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972925 2.730924 4.162128 9.479877 2.159789 34 H 4.067520 3.300840 3.916569 11.131390 2.193584 35 H 2.788838 5.287303 7.161559 9.302562 2.828770 36 H 4.057128 5.499132 6.959138 11.051076 2.764467 37 H 3.250594 6.381101 7.969264 10.119924 3.498861 38 H 3.788694 1.921181 4.050944 9.738526 1.932031 39 H 5.268542 3.538229 4.939750 11.520026 2.709102 40 H 7.580951 6.051505 5.757673 15.062940 4.726879 41 H 7.571711 5.289683 5.822838 13.981959 4.712020 42 H 6.410173 3.226026 2.152633 12.918161 4.004052 43 H 3.358003 7.318834 8.674674 7.741329 5.824185 44 H 7.105742 2.102383 2.149514 11.943405 4.950604 45 H 4.108441 8.208596 9.829388 5.631448 7.095619 46 H 2.446330 5.907505 8.069278 5.650480 4.877437 47 H 5.844272 9.638231 11.411347 3.492060 8.893964 48 H 4.841984 7.789012 9.953469 3.492752 7.268701 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066682 0.000000 15 C 1.504671 2.906094 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813617 4.486531 17 C 3.570322 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449737 5.905516 4.275580 2.218702 19 C 4.435459 4.400198 2.450309 4.832913 5.824537 20 C 4.744224 4.800176 2.441079 4.681957 6.168686 21 C 4.896073 2.530906 3.609254 6.110983 5.431317 22 C 3.910869 4.571905 6.187055 4.756874 2.436332 23 C 5.069544 5.082687 2.795985 5.174686 6.526000 24 C 4.938420 5.578798 7.044895 5.325997 3.582464 25 C 5.634046 3.474952 4.213437 6.560415 6.142879 26 C 6.168991 6.680541 8.326502 6.619047 4.728366 27 C 5.218580 5.877665 7.077777 5.347066 4.120561 28 C 7.360383 7.819755 9.434157 7.689209 5.975579 29 C 6.580940 7.143399 8.347607 6.620801 5.505693 30 C 7.542187 8.027175 9.448581 7.694571 6.305292 31 C 8.916340 9.352466 10.749060 8.998912 7.715451 32 H 1.094343 2.812471 2.633325 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149374 2.579340 34 H 2.762723 1.089948 2.829994 4.230683 3.124381 35 H 2.165248 4.184884 3.537964 1.091002 2.743760 36 H 2.170609 4.234977 2.692159 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781443 3.745968 39 H 3.761868 3.869268 2.130343 3.645684 4.943534 40 H 5.145141 5.084882 3.426299 5.607617 6.464633 41 H 5.628967 5.707774 3.426356 5.390952 7.026907 42 H 5.086320 2.870353 3.919107 6.387113 5.615764 43 H 4.944826 5.449425 7.188716 5.797008 3.496176 44 H 6.481073 4.457951 5.010554 7.275152 6.979253 45 H 6.356978 6.822689 8.582452 6.942786 4.859619 46 H 4.565034 5.317297 6.248050 4.563375 3.713114 47 H 8.300169 8.702786 10.410588 8.673584 6.872191 48 H 7.043782 7.601292 8.608227 6.936107 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640082 6.814342 0.000000 19 C 1.384615 2.782718 7.998665 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286241 6.826283 4.501578 4.967783 22 C 6.654361 7.289137 1.372954 8.007442 8.555815 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917032 7.797101 1.469654 9.266941 9.165016 25 C 4.877268 4.314793 7.252519 5.542623 5.040538 26 C 9.117321 9.143926 2.509723 10.483679 10.510545 27 C 8.133396 7.594764 2.481071 9.430586 8.962074 28 C 10.316493 10.141559 3.778462 11.674491 11.520285 29 C 9.454415 8.763522 3.760529 10.734631 10.120414 30 C 10.473082 9.976417 4.270775 11.793950 11.348627 31 C 11.819642 11.195300 5.699077 13.125808 12.557439 32 H 2.736675 3.856073 4.305599 3.967524 4.822786 33 H 4.135605 4.487382 3.628613 5.466149 5.742831 34 H 2.891524 4.123831 4.787068 4.167587 5.117538 35 H 4.548222 3.839410 4.089523 5.566475 4.988526 36 H 3.347285 3.002398 5.342223 4.128843 3.842418 37 H 4.527545 4.630488 4.294491 5.489174 5.574009 38 H 4.015340 2.893807 4.928732 5.069052 4.213439 39 H 3.351904 1.084164 6.606273 3.866821 2.148143 40 H 2.152417 3.866103 8.650484 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400447 1.084121 42 H 3.676439 4.781578 7.099525 4.361394 5.342856 43 H 7.572924 8.328522 2.219766 8.915306 9.581923 44 H 5.763142 4.862632 7.956961 6.323494 5.493191 45 H 9.229521 9.525910 2.744185 10.600634 10.868653 46 H 7.383916 6.649312 2.668700 8.633483 8.001669 47 H 11.240644 11.165005 4.653936 12.608536 12.543504 48 H 9.803676 8.856483 4.628107 11.027603 10.178078 21 22 23 24 25 21 C 0.000000 22 C 6.865967 0.000000 23 C 5.039462 8.844953 0.000000 24 C 7.828998 2.537099 9.800631 0.000000 25 C 2.089243 7.654416 5.589854 7.956733 0.000000 26 C 8.833080 3.023295 11.093471 1.402923 9.031415 27 C 8.045827 3.775602 9.771826 1.402355 7.827410 28 C 9.883724 4.406698 12.200162 2.424385 9.869838 29 C 9.184156 4.956927 11.006456 2.425259 8.776382 30 C 10.047710 5.215311 12.165928 2.801316 9.757656 31 C 11.279638 6.619985 13.437217 4.229637 10.841248 32 H 4.931867 4.210356 4.841041 5.685565 6.023747 33 H 3.201144 3.814249 6.125417 4.662354 3.870492 34 H 2.644258 4.596322 5.107550 6.056706 4.134341 35 H 6.394956 4.866510 5.723460 4.890036 6.515559 36 H 6.130149 5.780540 4.312257 6.390233 6.560702 37 H 6.992253 4.638551 5.929342 5.349390 7.579654 38 H 3.676305 5.656472 5.115917 5.626758 3.139003 39 H 4.673876 7.271886 3.372240 7.419846 4.259038 40 H 5.013019 8.508879 2.162160 9.982409 6.291573 41 H 5.752840 9.428320 2.144633 9.837039 5.505676 42 H 1.081205 6.933260 5.137440 8.216931 3.149026 43 H 7.602628 1.080619 9.816345 2.947142 8.460829 44 H 3.135009 8.473709 6.176469 8.520949 1.081465 45 H 8.945418 2.725232 11.329842 2.165019 9.368938 46 H 7.481219 4.041488 8.876016 2.146418 7.163524 47 H 10.712475 5.065774 13.185261 3.407462 10.756789 48 H 9.543792 5.899328 11.167073 3.408624 8.917872 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074132 7.515917 8.388942 33 H 5.702745 5.023930 6.817060 6.258301 7.061764 34 H 7.053644 6.554382 8.282861 7.860854 8.644893 35 H 6.244510 4.653913 7.180336 5.843027 7.012793 36 H 7.699227 6.337763 8.754299 7.578872 8.706206 37 H 6.537070 5.503354 7.625878 6.756745 7.725903 38 H 6.923141 5.325956 7.787054 6.401824 7.563870 39 H 8.796045 7.039230 9.685846 8.115610 9.387401 40 H 11.140788 10.253483 12.380321 11.584974 12.589005 41 H 11.208840 9.502354 12.145384 10.582900 11.865027 42 H 9.154323 8.590563 10.284719 9.784643 10.576907 43 H 2.914560 4.322616 4.251001 5.322139 5.296576 44 H 9.593324 8.244684 10.320346 9.074207 10.085547 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382010 3.255960 0.000000 34 H 10.009053 2.600696 1.779371 0.000000 35 H 8.253046 3.058782 4.262091 4.741862 0.000000 36 H 9.983801 2.497251 4.715036 4.522364 1.776205 37 H 9.032203 2.474152 4.856140 4.871244 1.774243 38 H 8.734612 4.031691 2.595468 3.460912 3.485378 39 H 10.537639 4.316166 4.524805 4.583233 3.536804 40 H 13.947533 4.492455 6.144166 4.647957 6.436772 41 H 13.010797 5.802726 6.595949 6.117769 5.550457 42 H 11.854706 4.892617 3.584330 2.543418 6.828023 43 H 6.630579 5.142604 4.653965 5.377110 5.922955 44 H 11.073325 6.955244 4.764856 5.186556 7.110679 45 H 4.579426 6.841236 5.857512 7.035037 6.727611 46 H 4.595303 5.568495 4.590130 6.084953 3.764402 47 H 2.674648 8.952500 7.679110 9.101278 8.210235 48 H 2.674653 8.044135 6.782548 8.410848 6.042562 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982826 4.816678 0.000000 39 H 3.161975 4.703488 2.407630 0.000000 40 H 4.931723 6.133622 6.047651 4.950171 0.000000 41 H 4.514282 6.281911 4.762547 2.499037 4.299195 42 H 6.394125 7.165870 4.506811 5.344460 4.652657 43 H 6.815839 5.598874 6.651072 8.332548 9.348731 44 H 7.244157 8.325832 3.662558 4.640791 7.107314 45 H 8.026552 6.781284 7.418346 9.290127 11.169111 46 H 5.484974 4.852742 4.466832 6.038845 9.507874 47 H 9.749723 8.557208 8.798571 10.735909 13.276560 48 H 7.810243 7.145130 6.522431 8.103590 11.935203 41 42 43 44 45 41 H 0.000000 42 H 6.217621 0.000000 43 H 10.473559 7.597279 0.000000 44 H 5.767596 4.166306 9.282418 0.000000 45 H 11.639673 9.144841 2.246486 10.012271 0.000000 46 H 8.494059 8.085715 4.795916 7.557552 4.296970 47 H 13.190956 11.066825 4.697754 11.212819 2.451857 48 H 10.535535 10.230405 6.345085 9.101726 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760237 0.0623324 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4215070257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3301. 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 3.66D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3347 2802. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000469 -0.000002892 -0.000001966 2 9 0.000000315 -0.000002226 -0.000000698 3 9 -0.000000136 0.000001159 -0.000000185 4 8 -0.000000205 0.000001354 0.000000554 5 7 -0.000000055 -0.000000982 0.000002702 6 7 0.000000101 -0.000000190 -0.000001270 7 7 -0.000000235 0.000000275 0.000003476 8 7 -0.000000165 -0.000001138 0.000004861 9 7 -0.000000276 0.000002483 -0.000000037 10 6 -0.000000010 0.000000022 0.000000089 11 6 0.000000139 -0.000000355 -0.000001569 12 6 0.000000082 -0.000001313 0.000001212 13 6 -0.000000023 0.000000325 0.000000005 14 6 0.000000030 0.000001007 -0.000002630 15 6 0.000000195 -0.000000976 -0.000001502 16 6 0.000000129 -0.000000813 -0.000000372 17 6 -0.000000217 0.000001765 0.000000330 18 6 0.000000197 -0.000001028 -0.000001349 19 6 0.000000075 -0.000000562 -0.000000466 20 6 -0.000000275 0.000002063 0.000000258 21 6 0.000000018 -0.000001813 0.000003542 22 6 0.000000406 -0.000002567 -0.000001700 23 6 -0.000000080 0.000000891 -0.000000111 24 6 0.000000103 -0.000000312 -0.000001086 25 6 -0.000000271 0.000000139 0.000004743 26 6 0.000000230 -0.000001130 -0.000001188 27 6 -0.000000091 0.000001246 -0.000000705 28 6 0.000000112 -0.000000398 -0.000001015 29 6 -0.000000124 0.000001976 -0.000000381 30 6 -0.000000064 0.000001152 -0.000000546 31 6 -0.000000351 0.000001825 -0.000000204 32 1 0.000000264 -0.000001291 -0.000001976 33 1 0.000000089 -0.000001399 0.000001330 34 1 0.000000230 -0.000002374 0.000000813 35 1 -0.000000099 0.000001922 -0.000002252 36 1 -0.000000017 0.000001427 -0.000002695 37 1 0.000000144 0.000000670 -0.000003803 38 1 -0.000000266 0.000001393 0.000001684 39 1 -0.000000360 0.000002665 0.000000602 40 1 0.000000225 -0.000001479 -0.000000751 41 1 -0.000000406 0.000003196 0.000000510 42 1 0.000000161 -0.000002902 0.000003159 43 1 0.000000522 -0.000003468 -0.000001847 44 1 -0.000000459 0.000001022 0.000005632 45 1 0.000000362 -0.000002343 -0.000001468 46 1 -0.000000200 0.000001876 -0.000000617 47 1 0.000000170 -0.000001070 -0.000001001 48 1 -0.000000383 0.000003168 -0.000000116 ------------------------------------------------------------------- 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 0.000000140 RMS 0.000000017 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 36 DE= 5.32D-11 DEPred=-1.90D-12 R=-2.81D+01 Trust test=-2.81D+01 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00035 0.00161 0.00253 0.00393 0.00449 Eigenvalues --- 0.00552 0.00987 0.01212 0.01394 0.01509 Eigenvalues --- 0.01802 0.01904 0.01945 0.02056 0.02072 Eigenvalues --- 0.02136 0.02148 0.02159 0.02173 0.02184 Eigenvalues --- 0.02190 0.02206 0.02213 0.02221 0.02235 Eigenvalues --- 0.02244 0.02268 0.02276 0.02288 0.02485 Eigenvalues --- 0.02494 0.02523 0.02822 0.03883 0.04667 Eigenvalues --- 0.04866 0.04952 0.05370 0.05528 0.05594 Eigenvalues --- 0.05701 0.05910 0.06326 0.06472 0.06941 Eigenvalues --- 0.07397 0.08164 0.09048 0.09341 0.12193 Eigenvalues --- 0.13593 0.14518 0.15363 0.15958 0.15995 Eigenvalues --- 0.16002 0.16003 0.16010 0.16017 0.16018 Eigenvalues --- 0.16062 0.16101 0.16567 0.16619 0.17026 Eigenvalues --- 0.17771 0.18576 0.19103 0.21925 0.22010 Eigenvalues --- 0.22607 0.22666 0.23278 0.23616 0.24081 Eigenvalues --- 0.24289 0.24671 0.24705 0.24980 0.25025 Eigenvalues --- 0.25072 0.25533 0.25968 0.26623 0.27528 Eigenvalues --- 0.27986 0.29125 0.29713 0.30748 0.31995 Eigenvalues --- 0.32118 0.32757 0.34044 0.34447 0.34479 Eigenvalues --- 0.34529 0.34641 0.34821 0.35121 0.35267 Eigenvalues --- 0.35407 0.35419 0.35457 0.35513 0.35567 Eigenvalues --- 0.35623 0.35688 0.35880 0.36111 0.36408 Eigenvalues --- 0.37165 0.41356 0.42032 0.42447 0.42891 Eigenvalues --- 0.42988 0.44052 0.45423 0.45976 0.46558 Eigenvalues --- 0.46866 0.46942 0.47557 0.47681 0.47990 Eigenvalues --- 0.48818 0.49382 0.50427 0.52037 0.53353 Eigenvalues --- 0.53566 0.55501 0.56820 0.57587 0.61656 Eigenvalues --- 0.63753 0.65936 1.26513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.58163476D-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: 0.53109 0.46891 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 0.00000 -0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 -0.00000 0.00000 0.00000 0.00000 2.65393 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 -0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 -0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 0.00000 0.00000 2.50119 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 2.06801 0.00000 0.00000 -0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 -0.00000 0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61853 -0.00000 -0.00000 0.00000 0.00000 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 2.04207 0.00000 -0.00000 0.00000 0.00000 2.04207 R40 2.65114 -0.00000 -0.00000 0.00000 0.00000 2.65114 R41 2.65007 -0.00000 0.00000 -0.00000 0.00000 2.65007 R42 2.04367 -0.00000 -0.00000 0.00000 0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 -0.00000 -0.00000 -0.00000 -0.00000 2.64785 R50 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0.00000 -0.00000 1.85529 A18 1.92038 -0.00000 0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 0.00000 -0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 -0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 -0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89321 0.00000 0.00000 0.00000 0.00000 1.89321 A23 1.87753 0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 0.00000 -0.00000 -0.00000 -0.00000 1.89622 A25 1.94583 0.00000 0.00000 -0.00000 0.00000 1.94583 A26 1.90580 -0.00000 0.00000 -0.00000 0.00000 1.90580 A27 2.14683 -0.00000 -0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 0.00000 -0.00000 0.00000 0.00000 2.10647 A29 2.02988 0.00000 0.00000 -0.00000 0.00000 2.02988 A30 1.92527 -0.00000 -0.00000 0.00000 -0.00000 1.92527 A31 1.93063 0.00000 -0.00000 0.00000 0.00000 1.93063 A32 1.92005 0.00000 0.00000 0.00000 0.00000 1.92005 A33 1.89954 -0.00000 0.00000 -0.00000 -0.00000 1.89954 A34 1.89642 -0.00000 0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A36 1.98258 -0.00000 -0.00000 0.00000 -0.00000 1.98258 A37 2.10891 -0.00000 -0.00000 0.00000 -0.00000 2.10891 A38 2.19141 0.00000 0.00000 -0.00000 0.00000 2.19141 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04281 0.00000 0.00000 -0.00000 0.00000 2.04281 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 2.05652 0.00000 -0.00000 0.00000 0.00000 2.05652 A44 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A45 2.00047 -0.00000 -0.00000 0.00000 -0.00000 2.00047 A46 2.07748 0.00000 -0.00000 0.00000 -0.00000 2.07748 A47 2.20524 0.00000 0.00000 -0.00000 0.00000 2.20524 A48 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 A49 2.11054 -0.00000 -0.00000 0.00000 -0.00000 2.11054 A50 2.12402 0.00000 0.00000 -0.00000 0.00000 2.12402 A51 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 A52 2.12154 -0.00000 0.00000 -0.00000 -0.00000 2.12154 A53 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A54 1.92684 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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 0.00033 -0.00000 -0.00000 0.00000 -0.00000 0.00033 D86 3.13870 -0.00000 0.00000 0.00000 0.00000 3.13870 D87 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D88 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D89 -3.11785 0.00000 0.00000 -0.00000 0.00000 -3.11785 D90 0.02400 0.00000 0.00000 -0.00000 0.00000 0.02400 D91 0.02268 0.00000 0.00000 -0.00000 0.00000 0.02268 D92 -3.11865 0.00000 0.00000 -0.00000 0.00000 -3.11865 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 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 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 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D101 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D102 0.00215 0.00000 0.00000 -0.00000 0.00000 0.00215 D103 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D104 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D105 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D106 0.00075 -0.00000 -0.00000 -0.00000 -0.00000 0.00075 D107 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D108 -3.14060 0.00000 -0.00000 0.00000 -0.00000 -3.14060 D109 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D111 3.13963 0.00000 -0.00000 0.00000 -0.00000 3.13963 D112 -0.00113 -0.00000 -0.00000 0.00000 -0.00000 -0.00113 D113 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D114 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D115 3.14041 -0.00000 -0.00000 -0.00000 -0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D122 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 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 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.651446D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701777 2.561318 2 9 0 -3.564248 -1.135650 1.728427 3 9 0 -6.998802 -1.092805 -1.443558 4 8 0 -0.864749 0.296272 -1.249961 5 7 0 -2.135515 2.031955 0.742233 6 7 0 1.550923 -1.020044 0.227146 7 7 0 -1.833458 2.739978 -0.366260 8 7 0 -3.515243 3.729884 0.759051 9 7 0 8.659187 0.911981 -1.677954 10 6 0 -1.554880 -0.207057 -0.135185 11 6 0 -0.884130 -1.560264 0.255162 12 6 0 -1.433968 0.798781 1.032362 13 6 0 -3.029924 -0.450651 -0.476126 14 6 0 -0.801609 -2.504711 -0.945160 15 6 0 0.479665 -1.381926 0.865322 16 6 0 -3.962320 -0.898755 0.460007 17 6 0 -3.507815 -0.232459 -1.769784 18 6 0 2.650896 -0.965761 1.052946 19 6 0 -5.297009 -1.122077 0.166937 20 6 0 -4.838942 -0.442701 -2.115108 21 6 0 -3.139749 2.632608 1.396884 22 6 0 2.402111 -1.304622 2.359958 23 6 0 -5.712464 -0.884500 -1.134375 24 6 0 3.947694 -0.566702 0.488190 25 6 0 -2.690732 3.745942 -0.313030 26 6 0 5.110922 -0.519196 1.271031 27 6 0 4.033276 -0.222354 -0.868534 28 6 0 6.322945 -0.139958 0.719957 29 6 0 5.240443 0.158407 -1.431419 30 6 0 6.394706 0.201821 -0.638256 31 6 0 7.643017 0.593326 -1.211443 32 1 0 -1.525467 -2.012165 1.018088 33 1 0 -0.376777 1.029776 1.186558 34 1 0 -1.850127 0.392420 1.954137 35 1 0 -0.146597 -2.087143 -1.711242 36 1 0 -1.792582 -2.665238 -1.377410 37 1 0 -0.401455 -3.472659 -0.632664 38 1 0 -1.066348 1.250164 -1.305906 39 1 0 -2.801647 0.105019 -2.520015 40 1 0 -5.984065 -1.468832 0.929536 41 1 0 -5.197501 -0.270203 -3.123572 42 1 0 -3.552457 2.246646 2.318681 43 1 0 3.084734 -1.344368 3.196729 44 1 0 -2.712101 4.513922 -1.074159 45 1 0 5.076433 -0.781614 2.323147 46 1 0 3.134874 -0.257796 -1.474209 47 1 0 7.216271 -0.107103 1.334344 48 1 0 5.295611 0.423003 -2.482050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430786 0.000000 3 F 8.744292 4.675413 0.000000 4 O 4.596444 4.267140 6.292346 0.000000 5 N 5.057599 3.612143 6.180078 2.931941 0.000000 6 N 2.560016 5.332184 8.711736 3.122500 4.813506 7 N 5.914143 4.733269 6.521623 2.773269 1.349552 8 N 7.137806 4.961402 6.343894 4.780265 2.187897 9 N 9.346089 12.853349 15.787550 9.553410 11.119229 10 C 3.849730 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087692 6.363441 2.390082 3.835002 12 C 3.655504 2.960510 6.377746 2.405311 1.448123 13 C 5.008345 2.369553 4.135248 2.417581 2.906493 14 C 3.917825 4.081001 6.375506 2.818226 5.020751 15 C 1.747025 4.142322 7.832112 3.016326 4.302197 16 C 5.222230 1.350359 3.589072 3.734571 3.464957 17 C 6.249095 3.613366 3.610208 2.745099 3.649796 18 C 2.535378 6.254050 9.968216 4.388151 5.656198 19 C 6.530110 2.332573 2.343213 4.864590 4.502658 20 C 7.395734 4.108258 2.353425 4.133856 4.647240 21 C 5.939477 3.806559 6.069522 4.199986 1.340835 22 C 1.710515 6.002068 10.143410 5.125110 5.860020 23 C 7.489786 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634865 11.128082 5.188979 6.619894 25 C 7.055642 5.362884 6.576551 4.014010 2.087965 26 C 4.698510 8.709064 12.423503 6.536744 7.700574 27 C 4.972799 8.080884 11.081294 4.940153 6.762431 28 C 6.072993 9.988243 13.529880 7.465509 8.732883 29 C 6.289768 9.443611 12.303040 6.109444 7.914525 30 C 6.761451 10.323312 13.480008 7.285794 8.832882 31 C 8.185782 11.714733 14.740413 8.513038 10.075028 32 H 2.767354 2.330126 6.071435 3.302950 4.099166 33 H 3.259181 3.891357 7.434653 2.590901 2.072425 34 H 3.393811 2.307413 6.345004 3.353573 2.058697 35 H 4.382714 4.941356 6.929147 2.531638 5.190598 36 H 4.786383 3.889043 5.438901 3.106068 5.164698 37 H 3.829452 4.586896 7.060187 3.847146 5.932797 38 H 5.193319 4.597694 6.379848 0.976566 2.439096 39 H 6.457764 4.491111 4.495514 2.324046 3.846958 40 H 6.933419 2.569971 2.608191 5.837224 5.205951 41 H 8.351463 5.192148 2.596884 4.754372 5.442439 42 H 5.845080 3.433434 6.097841 4.874724 2.130494 43 H 2.445364 6.812373 11.102848 6.169535 6.683944 44 H 7.990100 6.363828 7.067364 4.607840 3.129200 45 H 4.429053 8.668356 12.652913 7.016166 7.901117 46 H 4.904636 7.477014 10.168066 4.044041 6.158943 47 H 6.771538 10.836641 14.517460 8.493776 9.611559 48 H 7.113904 9.932502 12.430958 6.283641 8.258714 6 7 8 9 10 6 N 0.000000 7 N 5.093518 0.000000 8 N 6.964968 2.252696 0.000000 9 N 7.608518 10.731156 12.731706 0.000000 10 C 3.230828 2.969177 4.488004 10.390359 0.000000 11 C 2.494415 4.447411 5.929783 10.046085 1.559951 12 C 3.586932 2.425691 3.605241 10.451336 1.545800 13 C 4.669365 3.409357 4.386122 11.829475 1.533406 14 C 3.018766 5.376485 7.009873 10.085506 2.550037 15 C 1.298392 4.884406 6.488542 8.867629 2.553567 16 C 5.519491 4.295945 4.659786 12.928731 2.574581 17 C 5.495349 3.689002 4.700555 12.221053 2.546864 18 C 1.376529 5.987994 7.756076 6.861727 4.435746 19 C 6.848957 5.214974 5.202578 14.223798 3.864203 20 C 6.830070 4.713900 5.236738 13.572979 3.841964 21 C 6.059090 2.196953 1.323571 12.313817 3.594822 22 C 2.313956 6.459961 7.932480 7.769753 4.805015 23 C 7.391137 5.364096 5.450263 14.493694 4.329297 24 C 2.453197 6.714606 8.615651 5.392295 5.549438 25 C 6.402973 1.322769 1.352565 11.777735 4.116794 26 C 3.743545 7.843936 9.629513 4.830628 6.819662 27 C 2.828233 6.591377 8.674639 4.831245 5.636091 28 C 4.877459 8.717844 10.571998 3.509213 7.924386 29 C 4.213329 7.605205 9.706474 3.509482 6.927496 30 C 5.069921 8.615039 10.611634 2.590980 7.975975 31 C 6.464217 9.753257 11.757024 1.162659 9.295174 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972922 2.730925 4.162128 9.479871 2.159789 34 H 4.067517 3.300840 3.916569 11.131384 2.193584 35 H 2.788839 5.287303 7.161559 9.302563 2.828770 36 H 4.057128 5.499131 6.959138 11.051077 2.764467 37 H 3.250595 6.381101 7.969264 10.119927 3.498861 38 H 3.788694 1.921181 4.050944 9.738523 1.932031 39 H 5.268542 3.538229 4.939751 11.520025 2.709102 40 H 7.580951 6.051504 5.757672 15.062938 4.726879 41 H 7.571711 5.289683 5.822838 13.981959 4.712020 42 H 6.410170 3.226026 2.152633 12.918153 4.004052 43 H 3.358003 7.318837 8.674676 7.741329 5.824186 44 H 7.105741 2.102383 2.149514 11.943398 4.950603 45 H 4.108441 8.208599 9.829390 5.631448 7.095620 46 H 2.446330 5.907497 8.069269 5.650480 4.877433 47 H 5.844271 9.638231 11.411346 3.492060 8.893964 48 H 4.841984 7.789002 9.953459 3.492752 7.268698 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066683 0.000000 15 C 1.504671 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813618 4.486531 17 C 3.570321 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449736 5.905516 4.275580 2.218702 19 C 4.435459 4.400198 2.450309 4.832914 5.824536 20 C 4.744224 4.800176 2.441079 4.681957 6.168686 21 C 4.896072 2.530906 3.609254 6.110983 5.431317 22 C 3.910869 4.571906 6.187055 4.756873 2.436332 23 C 5.069544 5.082687 2.795985 5.174686 6.526000 24 C 4.938420 5.578796 7.044894 5.325998 3.582464 25 C 5.634046 3.474952 4.213437 6.560415 6.142879 26 C 6.168991 6.680540 8.326502 6.619048 4.728366 27 C 5.218580 5.877660 7.077776 5.347069 4.120561 28 C 7.360383 7.819753 9.434157 7.689209 5.975579 29 C 6.580940 7.143393 8.347605 6.620804 5.505693 30 C 7.542187 8.027170 9.448580 7.694573 6.305292 31 C 8.916339 9.352461 10.749058 8.998914 7.715451 32 H 1.094343 2.812472 2.633324 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149374 2.579340 34 H 2.762723 1.089948 2.829994 4.230683 3.124380 35 H 2.165248 4.184883 3.537965 1.091002 2.743760 36 H 2.170609 4.234977 2.692159 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781442 3.745969 39 H 3.761868 3.869268 2.130343 3.645684 4.943534 40 H 5.145141 5.084881 3.426299 5.607618 6.464633 41 H 5.628967 5.707775 3.426356 5.390952 7.026907 42 H 5.086320 2.870353 3.919107 6.387113 5.615763 43 H 4.944826 5.449426 7.188716 5.797008 3.496177 44 H 6.481073 4.457951 5.010553 7.275151 6.979254 45 H 6.356978 6.822690 8.582453 6.942786 4.859620 46 H 4.565034 5.317290 6.248048 4.563378 3.713113 47 H 8.300169 8.702784 10.410588 8.673584 6.872191 48 H 7.043782 7.601285 8.608225 6.936110 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640082 6.814342 0.000000 19 C 1.384615 2.782718 7.998665 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286242 6.826282 4.501578 4.967783 22 C 6.654361 7.289138 1.372954 8.007441 8.555815 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917031 7.797101 1.469654 9.266940 9.165016 25 C 4.877267 4.314792 7.252519 5.542622 5.040538 26 C 9.117320 9.143927 2.509723 10.483678 10.510546 27 C 8.133394 7.594762 2.481071 9.430585 8.962073 28 C 10.316493 10.141559 3.778462 11.674490 11.520285 29 C 9.454413 8.763521 3.760529 10.734630 10.120413 30 C 10.473081 9.976416 4.270775 11.793949 11.348627 31 C 11.819640 11.195299 5.699077 13.125807 12.557438 32 H 2.736675 3.856072 4.305599 3.967524 4.822785 33 H 4.135605 4.487382 3.628612 5.466149 5.742831 34 H 2.891524 4.123832 4.787066 4.167587 5.117538 35 H 4.548223 3.839410 4.089523 5.566476 4.988527 36 H 3.347286 3.002398 5.342223 4.128844 3.842418 37 H 4.527545 4.630487 4.294492 5.489175 5.574009 38 H 4.015340 2.893807 4.928733 5.069052 4.213439 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650483 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400447 1.084121 42 H 3.676439 4.781579 7.099523 4.361394 5.342857 43 H 7.572924 8.328523 2.219766 8.915305 9.581923 44 H 5.763140 4.862632 7.956961 6.323492 5.493190 45 H 9.229521 9.525910 2.744185 10.600634 10.868653 46 H 7.383914 6.649311 2.668700 8.633481 8.001668 47 H 11.240643 11.165005 4.653936 12.608536 12.543504 48 H 9.803674 8.856481 4.628107 11.027601 10.178077 21 22 23 24 25 21 C 0.000000 22 C 6.865968 0.000000 23 C 5.039462 8.844953 0.000000 24 C 7.828995 2.537099 9.800631 0.000000 25 C 2.089243 7.654418 5.589853 7.956730 0.000000 26 C 8.833078 3.023295 11.093471 1.402923 9.031415 27 C 8.045820 3.775602 9.771825 1.402355 7.827404 28 C 9.883721 4.406698 12.200162 2.424385 9.869836 29 C 9.184149 4.956927 11.006455 2.425259 8.776374 30 C 10.047704 5.215311 12.165927 2.801316 9.757651 31 C 11.279632 6.619985 13.437216 4.229636 10.841241 32 H 4.931867 4.210356 4.841040 5.685565 6.023747 33 H 3.201144 3.814250 6.125417 4.662351 3.870492 34 H 2.644258 4.596322 5.107551 6.056703 4.134341 35 H 6.394956 4.866510 5.723461 4.890037 6.515559 36 H 6.130150 5.780540 4.312258 6.390234 6.560702 37 H 6.992253 4.638550 5.929342 5.349392 7.579654 38 H 3.676305 5.656474 5.115917 5.626757 3.139003 39 H 4.673877 7.271886 3.372240 7.419846 4.259039 40 H 5.013019 8.508879 2.162160 9.982408 6.291572 41 H 5.752841 9.428320 2.144633 9.837039 5.505676 42 H 1.081205 6.933260 5.137441 8.216927 3.149026 43 H 7.602629 1.080619 9.816345 2.947142 8.460832 44 H 3.135009 8.473712 6.176468 8.520948 1.081465 45 H 8.945419 2.725232 11.329843 2.165019 9.368941 46 H 7.481210 4.041488 8.876015 2.146418 7.163515 47 H 10.712473 5.065774 13.185260 3.407462 10.756789 48 H 9.543782 5.899328 11.167072 3.408624 8.917861 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136970 8.074132 7.515917 8.388942 33 H 5.702744 5.023923 6.817058 6.258295 7.061759 34 H 7.053643 6.554377 8.282858 7.860848 8.644888 35 H 6.244510 4.653916 7.180336 5.843030 7.012795 36 H 7.699227 6.337765 8.754300 7.578874 8.706208 37 H 6.537070 5.503358 7.625879 6.756749 7.725906 38 H 6.923142 5.325952 7.787054 6.401820 7.563868 39 H 8.796046 7.039229 9.685846 8.115609 9.387401 40 H 11.140788 10.253482 12.380320 11.584973 12.589004 41 H 11.208840 9.502354 12.145384 10.582900 11.865026 42 H 9.154320 8.590556 10.284715 9.784635 10.576901 43 H 2.914560 4.322616 4.251002 5.322139 5.296576 44 H 9.593324 8.244678 10.320344 9.074200 10.085542 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382004 3.255961 0.000000 34 H 10.009048 2.600696 1.779371 0.000000 35 H 8.253047 3.058782 4.262091 4.741861 0.000000 36 H 9.983803 2.497251 4.715036 4.522365 1.776205 37 H 9.032206 2.474152 4.856140 4.871244 1.774243 38 H 8.734609 4.031691 2.595468 3.460912 3.485378 39 H 10.537638 4.316165 4.524805 4.583234 3.536804 40 H 13.947532 4.492455 6.144166 4.647957 6.436773 41 H 13.010796 5.802725 6.595949 6.117770 5.550458 42 H 11.854699 4.892617 3.584329 2.543418 6.828023 43 H 6.630579 5.142604 4.653967 5.377111 5.922954 44 H 11.073319 6.955244 4.764856 5.186555 7.110678 45 H 4.579426 6.841236 5.857514 7.035038 6.727610 46 H 4.595303 5.568495 4.590122 6.084946 3.764405 47 H 2.674648 8.952500 7.679109 9.101276 8.210236 48 H 2.674653 8.044135 6.782540 8.410841 6.042565 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982825 4.816678 0.000000 39 H 3.161974 4.703488 2.407630 0.000000 40 H 4.931725 6.133623 6.047651 4.950171 0.000000 41 H 4.514282 6.281911 4.762547 2.499037 4.299195 42 H 6.394126 7.165870 4.506812 5.344462 4.652657 43 H 6.815838 5.598873 6.651075 8.332549 9.348731 44 H 7.244157 8.325832 3.662558 4.640791 7.107312 45 H 8.026551 6.781282 7.418349 9.290129 11.169110 46 H 5.484977 4.852748 4.466826 6.038844 9.507873 47 H 9.749723 8.557209 8.798572 10.735910 13.276559 48 H 7.810246 7.145135 6.522425 8.103588 11.935201 41 42 43 44 45 41 H 0.000000 42 H 6.217622 0.000000 43 H 10.473559 7.597279 0.000000 44 H 5.767596 4.166306 9.282421 0.000000 45 H 11.639674 9.144841 2.246486 10.012275 0.000000 46 H 8.494058 8.085706 4.795916 7.557543 4.296970 47 H 13.190957 11.066822 4.697754 11.212820 2.451857 48 H 10.535534 10.230396 6.345085 9.101715 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760237 0.0623324 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4215979580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2527 2083. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 2 cycles NFock= 2 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000462 -0.000002882 -0.000001955 2 9 0.000000313 -0.000002239 -0.000000685 3 9 -0.000000127 0.000001156 -0.000000185 4 8 -0.000000200 0.000001355 0.000000565 5 7 -0.000000069 -0.000001003 0.000002730 6 7 0.000000080 -0.000000186 -0.000001282 7 7 -0.000000222 0.000000269 0.000003488 8 7 -0.000000154 -0.000001149 0.000004867 9 7 -0.000000246 0.000002483 -0.000000055 10 6 -0.000000011 0.000000027 0.000000072 11 6 0.000000142 -0.000000368 -0.000001554 12 6 0.000000088 -0.000001296 0.000001205 13 6 -0.000000033 0.000000324 0.000000005 14 6 0.000000031 0.000001004 -0.000002634 15 6 0.000000216 -0.000000982 -0.000001518 16 6 0.000000120 -0.000000805 -0.000000395 17 6 -0.000000226 0.000001767 0.000000329 18 6 0.000000180 -0.000001047 -0.000001352 19 6 0.000000086 -0.000000571 -0.000000453 20 6 -0.000000265 0.000002068 0.000000265 21 6 0.000000021 -0.000001821 0.000003522 22 6 0.000000397 -0.000002559 -0.000001676 23 6 -0.000000092 0.000000891 -0.000000123 24 6 0.000000096 -0.000000309 -0.000001099 25 6 -0.000000295 0.000000178 0.000004733 26 6 0.000000275 -0.000001115 -0.000001154 27 6 -0.000000080 0.000001255 -0.000000753 28 6 0.000000128 -0.000000368 -0.000001096 29 6 -0.000000053 0.000001965 -0.000000330 30 6 -0.000000018 0.000001162 -0.000000584 31 6 -0.000000491 0.000001788 -0.000000131 32 1 0.000000266 -0.000001286 -0.000001979 33 1 0.000000094 -0.000001402 0.000001334 34 1 0.000000232 -0.000002380 0.000000814 35 1 -0.000000097 0.000001924 -0.000002255 36 1 -0.000000015 0.000001428 -0.000002692 37 1 0.000000144 0.000000674 -0.000003803 38 1 -0.000000267 0.000001389 0.000001688 39 1 -0.000000360 0.000002671 0.000000609 40 1 0.000000224 -0.000001484 -0.000000753 41 1 -0.000000410 0.000003198 0.000000512 42 1 0.000000162 -0.000002902 0.000003146 43 1 0.000000530 -0.000003459 -0.000001846 44 1 -0.000000454 0.000001023 0.000005635 45 1 0.000000346 -0.000002334 -0.000001459 46 1 -0.000000206 0.000001863 -0.000000614 47 1 0.000000152 -0.000001064 -0.000000993 48 1 -0.000000394 0.000003148 -0.000000109 ------------------------------------------------------------------- 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 0.000000269 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 37 Trust test= 0.00D+00 RLast= 7.72D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00190 0.00298 0.00363 0.00454 Eigenvalues --- 0.00558 0.00996 0.01219 0.01399 0.01509 Eigenvalues --- 0.01803 0.01904 0.01952 0.02063 0.02073 Eigenvalues --- 0.02136 0.02149 0.02167 0.02170 0.02184 Eigenvalues --- 0.02187 0.02206 0.02213 0.02220 0.02237 Eigenvalues --- 0.02246 0.02269 0.02276 0.02288 0.02484 Eigenvalues --- 0.02495 0.02522 0.02888 0.03890 0.04656 Eigenvalues --- 0.04854 0.04950 0.05374 0.05528 0.05611 Eigenvalues --- 0.05700 0.05900 0.06333 0.06499 0.07080 Eigenvalues --- 0.07417 0.08150 0.09005 0.09342 0.12358 Eigenvalues --- 0.14119 0.14833 0.15241 0.15965 0.15995 Eigenvalues --- 0.16001 0.16003 0.16006 0.16018 0.16019 Eigenvalues --- 0.16030 0.16093 0.16563 0.16673 0.16981 Eigenvalues --- 0.17714 0.18698 0.19650 0.21525 0.21978 Eigenvalues --- 0.22569 0.22724 0.23176 0.23604 0.23965 Eigenvalues --- 0.24331 0.24662 0.24718 0.24983 0.25017 Eigenvalues --- 0.25051 0.25521 0.25944 0.26587 0.27514 Eigenvalues --- 0.28074 0.28833 0.29390 0.30667 0.31635 Eigenvalues --- 0.32013 0.32962 0.34054 0.34450 0.34476 Eigenvalues --- 0.34530 0.34604 0.34821 0.35142 0.35243 Eigenvalues --- 0.35407 0.35417 0.35463 0.35516 0.35546 Eigenvalues --- 0.35608 0.35624 0.35868 0.36052 0.36381 Eigenvalues --- 0.37219 0.41307 0.42049 0.42654 0.42925 Eigenvalues --- 0.43002 0.44347 0.45295 0.45944 0.46458 Eigenvalues --- 0.46637 0.46939 0.47560 0.47690 0.48032 Eigenvalues --- 0.48866 0.49344 0.50029 0.51981 0.53294 Eigenvalues --- 0.53515 0.55169 0.56782 0.57754 0.61588 Eigenvalues --- 0.63423 0.66129 1.26807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-7.06559769D-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: 0.50536 0.49464 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 0.00000 -0.00000 0.00000 3.30140 R2 3.23241 0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 0.00000 -0.00000 2.53086 R5 2.65393 -0.00000 -0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 -0.00000 0.00000 0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 -0.00000 0.00000 0.00000 2.06801 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 -0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 -0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 -0.00000 -0.00000 -0.00000 -0.00000 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 2.04207 0.00000 -0.00000 0.00000 0.00000 2.04207 R40 2.65114 0.00000 -0.00000 0.00000 0.00000 2.65114 R41 2.65007 0.00000 -0.00000 0.00000 -0.00000 2.65007 R42 2.04367 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69914 -0.00000 0.00000 -0.00000 -0.00000 2.69913 A1 1.56373 0.00000 -0.00000 0.00000 0.00000 1.56373 A2 1.86931 -0.00000 0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 0.00000 0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 0.00000 -0.00000 0.00000 0.00000 1.91096 A5 2.27378 -0.00000 0.00000 -0.00000 0.00000 2.27378 A6 1.95565 0.00000 -0.00000 0.00000 0.00000 1.95565 A7 1.79351 -0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90864 0.00000 0.00000 0.00000 0.00000 1.90864 A14 1.92468 0.00000 -0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 0.00000 -0.00000 0.00000 -0.00000 1.94170 A16 1.96967 -0.00000 -0.00000 0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92038 -0.00000 0.00000 0.00000 0.00000 1.92038 A19 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 0.00000 0.00000 0.00000 0.00000 1.87278 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 -0.00000 -0.00000 0.00000 -0.00000 1.89321 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 -0.00000 0.00000 0.00000 0.00000 1.89622 A25 1.94583 -0.00000 -0.00000 -0.00000 -0.00000 1.94583 A26 1.90580 0.00000 -0.00000 0.00000 0.00000 1.90580 A27 2.14683 0.00000 0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 -0.00000 -0.00000 0.00000 0.00000 2.10647 A29 2.02988 0.00000 -0.00000 0.00000 0.00000 2.02988 A30 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A31 1.93063 0.00000 -0.00000 0.00000 0.00000 1.93063 A32 1.92005 0.00000 -0.00000 0.00000 0.00000 1.92005 A33 1.89954 -0.00000 0.00000 -0.00000 0.00000 1.89954 A34 1.89642 -0.00000 0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A36 1.98258 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0.00000 1.92684 A55 2.14389 -0.00000 -0.00000 0.00000 -0.00000 2.14389 A56 2.21243 -0.00000 0.00000 -0.00000 0.00000 2.21243 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A59 2.25462 0.00000 -0.00000 -0.00000 -0.00000 2.25462 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08481 -0.00000 -0.00000 -0.00000 -0.00000 2.08481 A62 2.12941 0.00000 0.00000 0.00000 0.00000 2.12941 A63 2.12514 0.00000 -0.00000 -0.00000 -0.00000 2.12514 A64 2.08552 0.00000 0.00000 0.00000 0.00000 2.08552 A65 2.07252 -0.00000 0.00000 -0.00000 -0.00000 2.07252 A66 2.00197 -0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12297 0.00000 -0.00000 0.00000 0.00000 2.12297 A68 2.15824 0.00000 0.00000 -0.00000 -0.00000 2.15824 A69 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A70 2.10203 -0.00000 -0.00000 -0.00000 -0.00000 2.10203 A71 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A72 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A73 2.07364 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-8.870690D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701770 2.561319 2 9 0 -3.564249 -1.135653 1.728425 3 9 0 -6.998800 -1.092808 -1.443562 4 8 0 -0.864749 0.296275 -1.249958 5 7 0 -2.135519 2.031955 0.742236 6 7 0 1.550924 -1.020043 0.227146 7 7 0 -1.833460 2.739979 -0.366256 8 7 0 -3.515249 3.729882 0.759053 9 7 0 8.659190 0.911972 -1.677957 10 6 0 -1.554880 -0.207055 -0.135184 11 6 0 -0.884129 -1.560262 0.255162 12 6 0 -1.433971 0.798782 1.032364 13 6 0 -3.029924 -0.450651 -0.476126 14 6 0 -0.801608 -2.504708 -0.945160 15 6 0 0.479666 -1.381923 0.865323 16 6 0 -3.962320 -0.898757 0.460006 17 6 0 -3.507814 -0.232457 -1.769784 18 6 0 2.650897 -0.965758 1.052946 19 6 0 -5.297008 -1.122080 0.166934 20 6 0 -4.838940 -0.442701 -2.115110 21 6 0 -3.139754 2.632607 1.396886 22 6 0 2.402112 -1.304617 2.359959 23 6 0 -5.712463 -0.884501 -1.134378 24 6 0 3.947695 -0.566701 0.488190 25 6 0 -2.690736 3.745943 -0.313026 26 6 0 5.110923 -0.519194 1.271030 27 6 0 4.033278 -0.222357 -0.868536 28 6 0 6.322946 -0.139959 0.719955 29 6 0 5.240445 0.158402 -1.431421 30 6 0 6.394708 0.201816 -0.638258 31 6 0 7.643019 0.593319 -1.211445 32 1 0 -1.525466 -2.012164 1.018089 33 1 0 -0.376780 1.029778 1.186562 34 1 0 -1.850130 0.392419 1.954138 35 1 0 -0.146596 -2.087140 -1.711241 36 1 0 -1.792581 -2.665236 -1.377409 37 1 0 -0.401452 -3.472656 -0.632664 38 1 0 -1.066348 1.250167 -1.305903 39 1 0 -2.801646 0.105022 -2.520015 40 1 0 -5.984065 -1.468836 0.929532 41 1 0 -5.197499 -0.270202 -3.123574 42 1 0 -3.552463 2.246643 2.318682 43 1 0 3.084734 -1.344362 3.196729 44 1 0 -2.712105 4.513923 -1.074155 45 1 0 5.076433 -0.781610 2.323148 46 1 0 3.134876 -0.257800 -1.474210 47 1 0 7.216272 -0.107103 1.334343 48 1 0 5.295613 0.422995 -2.482052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430787 0.000000 3 F 8.744293 4.675413 0.000000 4 O 4.596442 4.267140 6.292346 0.000000 5 N 5.057597 3.612144 6.180078 2.931941 0.000000 6 N 2.560016 5.332185 8.711736 3.122500 4.813510 7 N 5.914140 4.733270 6.521624 2.773269 1.349552 8 N 7.137803 4.961403 6.343893 4.780265 2.187897 9 N 9.346088 12.853352 15.787550 9.553412 11.119237 10 C 3.849728 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835002 12 C 3.655501 2.960511 6.377746 2.405311 1.448123 13 C 5.008345 2.369553 4.135248 2.417581 2.906493 14 C 3.917826 4.080999 6.375505 2.818226 5.020751 15 C 1.747025 4.142322 7.832112 3.016325 4.302198 16 C 5.222230 1.350359 3.589072 3.734571 3.464957 17 C 6.249095 3.613366 3.610208 2.745099 3.649795 18 C 2.535378 6.254052 9.968217 4.388150 5.656200 19 C 6.530110 2.332573 2.343213 4.864590 4.502658 20 C 7.395734 4.108258 2.353425 4.133856 4.647239 21 C 5.939475 3.806559 6.069521 4.199985 1.340835 22 C 1.710515 6.002069 10.143410 5.125109 5.860020 23 C 7.489787 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634867 11.128082 5.188980 6.619898 25 C 7.055639 5.362884 6.576552 4.014010 2.087965 26 C 4.698510 8.709066 12.423503 6.536744 7.700578 27 C 4.972799 8.080886 11.081294 4.940155 6.762437 28 C 6.072993 9.988245 13.529880 7.465509 8.732888 29 C 6.289768 9.443614 12.303040 6.109446 7.914533 30 C 6.761451 10.323314 13.480008 7.285795 8.832889 31 C 8.185782 11.714736 14.740413 8.513039 10.075036 32 H 2.767354 2.330125 6.071436 3.302950 4.099166 33 H 3.259177 3.891358 7.434653 2.590902 2.072425 34 H 3.393810 2.307413 6.345003 3.353573 2.058697 35 H 4.382715 4.941355 6.929145 2.531639 5.190598 36 H 4.786384 3.889041 5.438899 3.106069 5.164698 37 H 3.829454 4.586895 7.060186 3.847147 5.932797 38 H 5.193316 4.597694 6.379848 0.976566 2.439096 39 H 6.457763 4.491111 4.495514 2.324046 3.846957 40 H 6.933420 2.569971 2.608191 5.837224 5.205951 41 H 8.351463 5.192148 2.596884 4.754372 5.442438 42 H 5.845079 3.433434 6.097839 4.874724 2.130494 43 H 2.445364 6.812375 11.102849 6.169533 6.683943 44 H 7.990097 6.363829 7.067365 4.607840 3.129200 45 H 4.429052 8.668358 12.652913 7.016165 7.901119 46 H 4.904637 7.477016 10.168066 4.044044 6.158951 47 H 6.771538 10.836643 14.517460 8.493776 9.611563 48 H 7.113904 9.932505 12.430958 6.283644 8.258723 6 7 8 9 10 6 N 0.000000 7 N 5.093521 0.000000 8 N 6.964971 2.252696 0.000000 9 N 7.608518 10.731164 12.731716 0.000000 10 C 3.230829 2.969177 4.488004 10.390361 0.000000 11 C 2.494415 4.447411 5.929783 10.046085 1.559951 12 C 3.586935 2.425691 3.605241 10.451342 1.545800 13 C 4.669365 3.409357 4.386122 11.829477 1.533406 14 C 3.018764 5.376486 7.009872 10.085504 2.550037 15 C 1.298392 4.884406 6.488543 8.867629 2.553567 16 C 5.519492 4.295946 4.659786 12.928733 2.574581 17 C 5.495349 3.689002 4.700554 12.221053 2.546864 18 C 1.376529 5.987995 7.756079 6.861727 4.435746 19 C 6.848958 5.214975 5.202577 14.223799 3.864203 20 C 6.830070 4.713900 5.236737 13.572979 3.841964 21 C 6.059093 2.196953 1.323571 12.313827 3.594822 22 C 2.313956 6.459960 7.932480 7.769753 4.805015 23 C 7.391137 5.364096 5.450263 14.493695 4.329297 24 C 2.453197 6.714609 8.615656 5.392295 5.549440 25 C 6.402975 1.322769 1.352565 11.777744 4.116794 26 C 3.743545 7.843939 9.629517 4.830628 6.819663 27 C 2.828233 6.591384 8.674647 4.831245 5.636094 28 C 4.877459 8.717848 10.572005 3.509213 7.924388 29 C 4.213329 7.605213 9.706484 3.509482 6.927499 30 C 5.069921 8.615045 10.611643 2.590980 7.975977 31 C 6.464217 9.753264 11.757034 1.162659 9.295176 32 H 3.327773 4.959248 6.082551 10.933730 2.142270 33 H 2.972926 2.730924 4.162128 9.479879 2.159789 34 H 4.067521 3.300840 3.916569 11.131391 2.193584 35 H 2.788838 5.287303 7.161559 9.302561 2.828770 36 H 4.057127 5.499132 6.959137 11.051075 2.764467 37 H 3.250593 6.381102 7.969263 10.119923 3.498861 38 H 3.788695 1.921182 4.050944 9.738526 1.932031 39 H 5.268542 3.538228 4.939749 11.520026 2.709102 40 H 7.580951 6.051505 5.757672 15.062940 4.726879 41 H 7.571710 5.289683 5.822837 13.981958 4.712020 42 H 6.410174 3.226026 2.152633 12.918164 4.004052 43 H 3.358003 7.318835 8.674676 7.741329 5.824186 44 H 7.105743 2.102383 2.149514 11.943407 4.950604 45 H 4.108441 8.208600 9.829392 5.631448 7.095620 46 H 2.446330 5.907504 8.069277 5.650480 4.877436 47 H 5.844271 9.638235 11.411352 3.492060 8.893965 48 H 4.841984 7.789012 9.953470 3.492752 7.268701 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901735 3.066682 0.000000 15 C 1.504671 2.906094 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813616 4.486531 17 C 3.570322 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449738 5.905516 4.275580 2.218702 19 C 4.435459 4.400198 2.450309 4.832912 5.824537 20 C 4.744224 4.800176 2.441079 4.681956 6.168686 21 C 4.896072 2.530906 3.609254 6.110983 5.431317 22 C 3.910869 4.571906 6.187055 4.756873 2.436332 23 C 5.069544 5.082687 2.795985 5.174685 6.526000 24 C 4.938420 5.578800 7.044895 5.325997 3.582464 25 C 5.634046 3.474952 4.213437 6.560415 6.142879 26 C 6.168991 6.680543 8.326502 6.619047 4.728366 27 C 5.218580 5.877666 7.077777 5.347066 4.120561 28 C 7.360382 7.819757 9.434158 7.689208 5.975579 29 C 6.580940 7.143399 8.347607 6.620801 5.505693 30 C 7.542187 8.027176 9.448581 7.694571 6.305292 31 C 8.916339 9.352467 10.749060 8.998911 7.715451 32 H 1.094343 2.812471 2.633325 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149375 2.579340 34 H 2.762723 1.089948 2.829994 4.230683 3.124381 35 H 2.165248 4.184884 3.537964 1.091002 2.743760 36 H 2.170609 4.234977 2.692158 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781443 3.745968 39 H 3.761868 3.869268 2.130343 3.645685 4.943534 40 H 5.145141 5.084881 3.426299 5.607616 6.464633 41 H 5.628967 5.707774 3.426356 5.390952 7.026906 42 H 5.086319 2.870353 3.919106 6.387112 5.615764 43 H 4.944826 5.449426 7.188716 5.797008 3.496177 44 H 6.481073 4.457951 5.010553 7.275152 6.979253 45 H 6.356978 6.822692 8.582453 6.942785 4.859620 46 H 4.565034 5.317297 6.248050 4.563376 3.713114 47 H 8.300168 8.702788 10.410589 8.673583 6.872191 48 H 7.043782 7.601292 8.608227 6.936107 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640083 6.814342 0.000000 19 C 1.384615 2.782718 7.998665 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744981 4.286240 6.826285 4.501577 4.967782 22 C 6.654362 7.289138 1.372954 8.007442 8.555815 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917032 7.797101 1.469654 9.266941 9.165016 25 C 4.877268 4.314792 7.252520 5.542623 5.040538 26 C 9.117322 9.143927 2.509723 10.483679 10.510546 27 C 8.133395 7.594763 2.481071 9.430585 8.962073 28 C 10.316494 10.141559 3.778462 11.674491 11.520285 29 C 9.454415 8.763521 3.760529 10.734631 10.120413 30 C 10.473083 9.976416 4.270775 11.793950 11.348627 31 C 11.819642 11.195300 5.699077 13.125808 12.557438 32 H 2.736675 3.856073 4.305599 3.967524 4.822786 33 H 4.135605 4.487382 3.628615 5.466149 5.742830 34 H 2.891524 4.123831 4.787070 4.167587 5.117538 35 H 4.548221 3.839409 4.089523 5.566474 4.988525 36 H 3.347284 3.002398 5.342223 4.128842 3.842418 37 H 4.527545 4.630487 4.294491 5.489174 5.574009 38 H 4.015340 2.893807 4.928732 5.069052 4.213439 39 H 3.351904 1.084164 6.606273 3.866821 2.148143 40 H 2.152417 3.866103 8.650484 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400447 1.084121 42 H 3.676438 4.781578 7.099527 4.361393 5.342855 43 H 7.572925 8.328522 2.219766 8.915306 9.581923 44 H 5.763141 4.862631 7.956963 6.323493 5.493190 45 H 9.229522 9.525910 2.744185 10.600635 10.868653 46 H 7.383915 6.649311 2.668700 8.633482 8.001668 47 H 11.240645 11.165005 4.653936 12.608537 12.543504 48 H 9.803676 8.856482 4.628107 11.027602 10.178077 21 22 23 24 25 21 C 0.000000 22 C 6.865968 0.000000 23 C 5.039461 8.844953 0.000000 24 C 7.829000 2.537099 9.800631 0.000000 25 C 2.089243 7.654418 5.589854 7.956734 0.000000 26 C 8.833083 3.023295 11.093471 1.402923 9.031418 27 C 8.045828 3.775602 9.771825 1.402355 7.827411 28 C 9.883727 4.406698 12.200162 2.424385 9.869841 29 C 9.184158 4.956927 11.006456 2.425259 8.776383 30 C 10.047712 5.215311 12.165927 2.801316 9.757659 31 C 11.279641 6.619985 13.437216 4.229636 10.841250 32 H 4.931867 4.210357 4.841041 5.685565 6.023746 33 H 3.201144 3.814250 6.125417 4.662356 3.870492 34 H 2.644258 4.596323 5.107550 6.056707 4.134341 35 H 6.394956 4.866510 5.723459 4.890036 6.515559 36 H 6.130149 5.780540 4.312256 6.390233 6.560702 37 H 6.992253 4.638551 5.929342 5.349390 7.579654 38 H 3.676305 5.656472 5.115917 5.626759 3.139003 39 H 4.673875 7.271886 3.372240 7.419846 4.259038 40 H 5.013018 8.508880 2.162160 9.982409 6.291573 41 H 5.752840 9.428320 2.144633 9.837038 5.505675 42 H 1.081205 6.933261 5.137439 8.216933 3.149026 43 H 7.602629 1.080619 9.816345 2.947142 8.460830 44 H 3.135009 8.473710 6.176469 8.520951 1.081465 45 H 8.945422 2.725232 11.329843 2.165019 9.368942 46 H 7.481218 4.041488 8.876015 2.146418 7.163523 47 H 10.712479 5.065774 13.185261 3.407462 10.756793 48 H 9.543792 5.899328 11.167072 3.408624 8.917872 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136970 8.074132 7.515917 8.388942 33 H 5.702748 5.023931 6.817063 6.258303 7.061766 34 H 7.053647 6.554382 8.282863 7.860855 8.644894 35 H 6.244509 4.653914 7.180335 5.843027 7.012793 36 H 7.699226 6.337763 8.754299 7.578872 8.706206 37 H 6.537068 5.503354 7.625876 6.756745 7.725902 38 H 6.923142 5.325956 7.787055 6.401824 7.563871 39 H 8.796045 7.039229 9.685846 8.115609 9.387401 40 H 11.140789 10.253483 12.380321 11.584974 12.589005 41 H 11.208840 9.502354 12.145383 10.582899 11.865026 42 H 9.154326 8.590564 10.284722 9.784644 10.576910 43 H 2.914560 4.322616 4.251002 5.322139 5.296576 44 H 9.593327 8.244685 10.320349 9.074208 10.085550 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159063 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382011 3.255960 0.000000 34 H 10.009054 2.600695 1.779371 0.000000 35 H 8.253045 3.058782 4.262092 4.741862 0.000000 36 H 9.983800 2.497251 4.715036 4.522364 1.776205 37 H 9.032201 2.474152 4.856141 4.871244 1.774243 38 H 8.734612 4.031691 2.595468 3.460912 3.485378 39 H 10.537638 4.316166 4.524805 4.583233 3.536804 40 H 13.947533 4.492455 6.144166 4.647957 6.436771 41 H 13.010796 5.802726 6.595949 6.117769 5.550456 42 H 11.854708 4.892617 3.584330 2.543418 6.828022 43 H 6.630578 5.142604 4.653966 5.377112 5.922955 44 H 11.073328 6.955244 4.764856 5.186555 7.110679 45 H 4.579425 6.841236 5.857516 7.035040 6.727610 46 H 4.595302 5.568495 4.590130 6.084952 3.764403 47 H 2.674648 8.952500 7.679113 9.101281 8.210235 48 H 2.674653 8.044135 6.782548 8.410848 6.042563 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982827 4.816679 0.000000 39 H 3.161976 4.703489 2.407630 0.000000 40 H 4.931722 6.133621 6.047651 4.950171 0.000000 41 H 4.514282 6.281911 4.762547 2.499037 4.299195 42 H 6.394124 7.165870 4.506811 5.344460 4.652656 43 H 6.815839 5.598873 6.651072 8.332548 9.348732 44 H 7.244158 8.325832 3.662558 4.640791 7.107313 45 H 8.026551 6.781281 7.418348 9.290128 11.169112 46 H 5.484975 4.852743 4.466831 6.038844 9.507874 47 H 9.749722 8.557206 8.798573 10.735909 13.276561 48 H 7.810243 7.145130 6.522430 8.103589 11.935203 41 42 43 44 45 41 H 0.000000 42 H 6.217620 0.000000 43 H 10.473559 7.597281 0.000000 44 H 5.767595 4.166306 9.282419 0.000000 45 H 11.639673 9.144845 2.246486 10.012276 0.000000 46 H 8.494058 8.085714 4.795916 7.557551 4.296970 47 H 13.190956 11.066829 4.697754 11.212824 2.451857 48 H 10.535534 10.230406 6.345084 9.101726 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760237 0.0623324 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4215086761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2652. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2478 1009. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2652. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3358 2940. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000459 -0.000002898 -0.000001935 2 9 0.000000307 -0.000002231 -0.000000701 3 9 -0.000000127 0.000001158 -0.000000182 4 8 -0.000000194 0.000001350 0.000000563 5 7 -0.000000024 -0.000001026 0.000002725 6 7 0.000000123 -0.000000159 -0.000001266 7 7 -0.000000250 0.000000276 0.000003482 8 7 -0.000000139 -0.000001117 0.000004842 9 7 -0.000000319 0.000002470 -0.000000022 10 6 -0.000000010 0.000000021 0.000000083 11 6 0.000000126 -0.000000361 -0.000001555 12 6 0.000000080 -0.000001298 0.000001225 13 6 -0.000000036 0.000000320 0.000000009 14 6 0.000000037 0.000001005 -0.000002639 15 6 0.000000208 -0.000000990 -0.000001524 16 6 0.000000109 -0.000000813 -0.000000376 17 6 -0.000000230 0.000001760 0.000000319 18 6 0.000000205 -0.000001051 -0.000001367 19 6 0.000000099 -0.000000564 -0.000000446 20 6 -0.000000268 0.000002067 0.000000264 21 6 0.000000007 -0.000001821 0.000003543 22 6 0.000000409 -0.000002551 -0.000001724 23 6 -0.000000099 0.000000894 -0.000000126 24 6 0.000000094 -0.000000317 -0.000001075 25 6 -0.000000303 0.000000162 0.000004739 26 6 0.000000176 -0.000001141 -0.000001176 27 6 -0.000000133 0.000001233 -0.000000678 28 6 0.000000092 -0.000000444 -0.000000830 29 6 -0.000000289 0.000001960 -0.000000469 30 6 -0.000000143 0.000001125 -0.000000516 31 6 -0.000000047 0.000001921 -0.000000333 32 1 0.000000268 -0.000001284 -0.000001981 33 1 0.000000091 -0.000001399 0.000001333 34 1 0.000000239 -0.000002375 0.000000809 35 1 -0.000000096 0.000001923 -0.000002257 36 1 -0.000000013 0.000001431 -0.000002689 37 1 0.000000143 0.000000674 -0.000003800 38 1 -0.000000262 0.000001398 0.000001675 39 1 -0.000000355 0.000002665 0.000000607 40 1 0.000000220 -0.000001481 -0.000000752 41 1 -0.000000411 0.000003195 0.000000508 42 1 0.000000165 -0.000002906 0.000003159 43 1 0.000000516 -0.000003463 -0.000001850 44 1 -0.000000453 0.000001022 0.000005630 45 1 0.000000372 -0.000002330 -0.000001488 46 1 -0.000000180 0.000001873 -0.000000611 47 1 0.000000202 -0.000001059 -0.000000995 48 1 -0.000000365 0.000003175 -0.000000149 ------------------------------------------------------------------- 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 0.000000156 RMS 0.000000015 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 38 Trust test= 0.00D+00 RLast= 7.67D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00031 0.00178 0.00265 0.00386 0.00462 Eigenvalues --- 0.00559 0.01002 0.01238 0.01400 0.01510 Eigenvalues --- 0.01806 0.01907 0.01960 0.02063 0.02072 Eigenvalues --- 0.02136 0.02149 0.02164 0.02171 0.02184 Eigenvalues --- 0.02189 0.02206 0.02213 0.02220 0.02237 Eigenvalues --- 0.02247 0.02269 0.02276 0.02288 0.02485 Eigenvalues --- 0.02504 0.02522 0.02896 0.03907 0.04667 Eigenvalues --- 0.04863 0.04953 0.05444 0.05531 0.05612 Eigenvalues --- 0.05700 0.05917 0.06335 0.06513 0.07085 Eigenvalues --- 0.07382 0.08183 0.09037 0.09343 0.12373 Eigenvalues --- 0.14550 0.14857 0.15234 0.15963 0.15996 Eigenvalues --- 0.16002 0.16003 0.16009 0.16019 0.16021 Eigenvalues --- 0.16055 0.16100 0.16581 0.16664 0.17133 Eigenvalues --- 0.17781 0.18722 0.19663 0.21619 0.21995 Eigenvalues --- 0.22579 0.22736 0.23326 0.23685 0.24060 Eigenvalues --- 0.24328 0.24651 0.24746 0.24982 0.25049 Eigenvalues --- 0.25069 0.25550 0.25962 0.26652 0.27536 Eigenvalues --- 0.28102 0.29045 0.29652 0.30697 0.31962 Eigenvalues --- 0.32290 0.33017 0.33977 0.34453 0.34481 Eigenvalues --- 0.34532 0.34633 0.34814 0.35200 0.35302 Eigenvalues --- 0.35408 0.35417 0.35460 0.35520 0.35553 Eigenvalues --- 0.35618 0.35709 0.35919 0.36073 0.36387 Eigenvalues --- 0.37179 0.41441 0.41984 0.42599 0.42914 Eigenvalues --- 0.43070 0.44302 0.45338 0.45965 0.46524 Eigenvalues --- 0.46853 0.46957 0.47544 0.47696 0.48093 Eigenvalues --- 0.48831 0.49322 0.51066 0.52075 0.53280 Eigenvalues --- 0.53461 0.55237 0.56753 0.57396 0.61833 Eigenvalues --- 0.63265 0.65707 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.42834196D-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: 0.68948 0.31052 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65393 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 -0.00000 0.00000 0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 0.00000 -0.00000 2.73656 R9 2.53381 0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 -0.00000 -0.00000 2.60126 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 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.298989D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701776 2.561318 2 9 0 -3.564248 -1.135651 1.728427 3 9 0 -6.998802 -1.092805 -1.443557 4 8 0 -0.864749 0.296272 -1.249961 5 7 0 -2.135515 2.031955 0.742234 6 7 0 1.550923 -1.020044 0.227146 7 7 0 -1.833458 2.739977 -0.366259 8 7 0 -3.515243 3.729884 0.759052 9 7 0 8.659187 0.911981 -1.677954 10 6 0 -1.554880 -0.207057 -0.135185 11 6 0 -0.884130 -1.560264 0.255161 12 6 0 -1.433968 0.798781 1.032362 13 6 0 -3.029924 -0.450651 -0.476126 14 6 0 -0.801609 -2.504711 -0.945160 15 6 0 0.479665 -1.381926 0.865322 16 6 0 -3.962320 -0.898755 0.460007 17 6 0 -3.507815 -0.232459 -1.769784 18 6 0 2.650896 -0.965761 1.052946 19 6 0 -5.297009 -1.122077 0.166937 20 6 0 -4.838942 -0.442701 -2.115108 21 6 0 -3.139749 2.632608 1.396885 22 6 0 2.402111 -1.304622 2.359958 23 6 0 -5.712464 -0.884500 -1.134375 24 6 0 3.947694 -0.566701 0.488190 25 6 0 -2.690732 3.745942 -0.313029 26 6 0 5.110921 -0.519194 1.271031 27 6 0 4.033277 -0.222355 -0.868535 28 6 0 6.322945 -0.139956 0.719957 29 6 0 5.240443 0.158406 -1.431419 30 6 0 6.394706 0.201821 -0.638256 31 6 0 7.643017 0.593326 -1.211442 32 1 0 -1.525467 -2.012166 1.018088 33 1 0 -0.376777 1.029776 1.186558 34 1 0 -1.850127 0.392419 1.954137 35 1 0 -0.146596 -2.087143 -1.711242 36 1 0 -1.792582 -2.665237 -1.377410 37 1 0 -0.401455 -3.472659 -0.632664 38 1 0 -1.066348 1.250164 -1.305906 39 1 0 -2.801647 0.105019 -2.520016 40 1 0 -5.984065 -1.468832 0.929536 41 1 0 -5.197501 -0.270203 -3.123572 42 1 0 -3.552456 2.246646 2.318682 43 1 0 3.084734 -1.344368 3.196729 44 1 0 -2.712101 4.513922 -1.074158 45 1 0 5.076432 -0.781611 2.323148 46 1 0 3.134875 -0.257798 -1.474210 47 1 0 7.216270 -0.107100 1.334345 48 1 0 5.295611 0.423000 -2.482050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430786 0.000000 3 F 8.744292 4.675413 0.000000 4 O 4.596444 4.267140 6.292346 0.000000 5 N 5.057599 3.612143 6.180078 2.931941 0.000000 6 N 2.560016 5.332184 8.711736 3.122500 4.813506 7 N 5.914143 4.733269 6.521623 2.773269 1.349552 8 N 7.137805 4.961403 6.343894 4.780265 2.187897 9 N 9.346088 12.853349 15.787550 9.553410 11.119229 10 C 3.849730 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087692 6.363441 2.390082 3.835002 12 C 3.655503 2.960510 6.377746 2.405311 1.448123 13 C 5.008345 2.369553 4.135248 2.417581 2.906493 14 C 3.917825 4.081001 6.375506 2.818226 5.020751 15 C 1.747025 4.142322 7.832112 3.016326 4.302197 16 C 5.222230 1.350359 3.589072 3.734571 3.464957 17 C 6.249095 3.613366 3.610208 2.745099 3.649796 18 C 2.535378 6.254050 9.968216 4.388151 5.656197 19 C 6.530110 2.332573 2.343213 4.864590 4.502658 20 C 7.395734 4.108258 2.353425 4.133856 4.647240 21 C 5.939476 3.806559 6.069523 4.199986 1.340835 22 C 1.710515 6.002068 10.143410 5.125110 5.860020 23 C 7.489786 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634865 11.128082 5.188979 6.619893 25 C 7.055641 5.362884 6.576552 4.014010 2.087965 26 C 4.698510 8.709064 12.423503 6.536744 7.700573 27 C 4.972799 8.080884 11.081295 4.940154 6.762431 28 C 6.072993 9.988243 13.529880 7.465509 8.732882 29 C 6.289768 9.443611 12.303040 6.109445 7.914526 30 C 6.761451 10.323312 13.480008 7.285794 8.832882 31 C 8.185782 11.714733 14.740413 8.513038 10.075028 32 H 2.767354 2.330126 6.071435 3.302950 4.099166 33 H 3.259180 3.891358 7.434653 2.590901 2.072425 34 H 3.393811 2.307413 6.345004 3.353573 2.058697 35 H 4.382714 4.941356 6.929147 2.531638 5.190598 36 H 4.786383 3.889043 5.438901 3.106068 5.164698 37 H 3.829452 4.586896 7.060187 3.847146 5.932797 38 H 5.193319 4.597694 6.379848 0.976566 2.439096 39 H 6.457764 4.491111 4.495514 2.324046 3.846958 40 H 6.933418 2.569971 2.608191 5.837224 5.205951 41 H 8.351463 5.192148 2.596884 4.754372 5.442439 42 H 5.845079 3.433434 6.097842 4.874725 2.130494 43 H 2.445364 6.812373 11.102848 6.169535 6.683943 44 H 7.990100 6.363828 7.067365 4.607840 3.129200 45 H 4.429053 8.668355 12.652912 7.016165 7.901115 46 H 4.904637 7.477015 10.168067 4.044042 6.158945 47 H 6.771538 10.836641 14.517459 8.493775 9.611557 48 H 7.113904 9.932503 12.430958 6.283641 8.258715 6 7 8 9 10 6 N 0.000000 7 N 5.093519 0.000000 8 N 6.964968 2.252696 0.000000 9 N 7.608518 10.731156 12.731705 0.000000 10 C 3.230828 2.969177 4.488005 10.390359 0.000000 11 C 2.494415 4.447411 5.929783 10.046085 1.559951 12 C 3.586932 2.425691 3.605241 10.451336 1.545800 13 C 4.669365 3.409357 4.386123 11.829475 1.533406 14 C 3.018766 5.376485 7.009873 10.085506 2.550037 15 C 1.298392 4.884406 6.488542 8.867629 2.553567 16 C 5.519491 4.295945 4.659786 12.928731 2.574581 17 C 5.495349 3.689001 4.700556 12.221053 2.546864 18 C 1.376529 5.987993 7.756076 6.861727 4.435745 19 C 6.848957 5.214974 5.202578 14.223798 3.864203 20 C 6.830070 4.713899 5.236739 13.572979 3.841964 21 C 6.059090 2.196953 1.323571 12.313817 3.594822 22 C 2.313956 6.459961 7.932479 7.769753 4.805015 23 C 7.391137 5.364096 5.450264 14.493695 4.329297 24 C 2.453197 6.714606 8.615651 5.392295 5.549438 25 C 6.402973 1.322769 1.352565 11.777735 4.116794 26 C 3.743545 7.843935 9.629511 4.830628 6.819661 27 C 2.828233 6.591378 8.674640 4.831245 5.636092 28 C 4.877459 8.717843 10.571997 3.509213 7.924386 29 C 4.213329 7.605206 9.706475 3.509482 6.927496 30 C 5.069921 8.615039 10.611634 2.590980 7.975975 31 C 6.464217 9.753257 11.757023 1.162659 9.295174 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972922 2.730925 4.162128 9.479871 2.159789 34 H 4.067517 3.300840 3.916569 11.131384 2.193584 35 H 2.788839 5.287303 7.161559 9.302563 2.828770 36 H 4.057128 5.499131 6.959138 11.051077 2.764467 37 H 3.250595 6.381101 7.969264 10.119927 3.498861 38 H 3.788694 1.921181 4.050944 9.738523 1.932031 39 H 5.268542 3.538229 4.939751 11.520026 2.709102 40 H 7.580951 6.051504 5.757673 15.062938 4.726879 41 H 7.571711 5.289683 5.822839 13.981959 4.712020 42 H 6.410170 3.226026 2.152633 12.918153 4.004052 43 H 3.358003 7.318836 8.674675 7.741329 5.824186 44 H 7.105741 2.102383 2.149514 11.943398 4.950603 45 H 4.108441 8.208598 9.829387 5.631448 7.095619 46 H 2.446330 5.907499 8.069271 5.650480 4.877434 47 H 5.844271 9.638230 11.411344 3.492060 8.893963 48 H 4.841984 7.789004 9.953460 3.492752 7.268699 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066683 0.000000 15 C 1.504672 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813618 4.486531 17 C 3.570322 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449736 5.905516 4.275580 2.218702 19 C 4.435459 4.400198 2.450309 4.832914 5.824536 20 C 4.744224 4.800176 2.441079 4.681957 6.168686 21 C 4.896073 2.530906 3.609255 6.110984 5.431316 22 C 3.910869 4.571906 6.187055 4.756873 2.436332 23 C 5.069544 5.082687 2.795985 5.174687 6.526000 24 C 4.938420 5.578795 7.044894 5.325998 3.582464 25 C 5.634046 3.474952 4.213437 6.560415 6.142879 26 C 6.168991 6.680539 8.326501 6.619048 4.728366 27 C 5.218580 5.877661 7.077776 5.347068 4.120561 28 C 7.360383 7.819752 9.434156 7.689210 5.975579 29 C 6.580940 7.143394 8.347606 6.620803 5.505693 30 C 7.542187 8.027170 9.448580 7.694573 6.305292 31 C 8.916339 9.352461 10.749058 8.998914 7.715451 32 H 1.094343 2.812472 2.633324 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149374 2.579340 34 H 2.762723 1.089948 2.829994 4.230683 3.124380 35 H 2.165248 4.184883 3.537965 1.091002 2.743760 36 H 2.170609 4.234977 2.692159 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781442 3.745969 39 H 3.761868 3.869268 2.130343 3.645684 4.943534 40 H 5.145141 5.084881 3.426299 5.607618 6.464633 41 H 5.628967 5.707775 3.426356 5.390952 7.026907 42 H 5.086320 2.870353 3.919108 6.387114 5.615763 43 H 4.944826 5.449426 7.188716 5.797008 3.496176 44 H 6.481073 4.457951 5.010553 7.275151 6.979254 45 H 6.356978 6.822689 8.582452 6.942786 4.859620 46 H 4.565034 5.317291 6.248049 4.563377 3.713113 47 H 8.300169 8.702783 10.410588 8.673584 6.872191 48 H 7.043782 7.601286 8.608225 6.936110 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640082 6.814342 0.000000 19 C 1.384615 2.782718 7.998665 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286242 6.826281 4.501579 4.967784 22 C 6.654361 7.289138 1.372954 8.007441 8.555815 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917031 7.797101 1.469654 9.266940 9.165016 25 C 4.877268 4.314793 7.252518 5.542622 5.040538 26 C 9.117320 9.143927 2.509723 10.483678 10.510546 27 C 8.133394 7.594763 2.481071 9.430585 8.962074 28 C 10.316492 10.141559 3.778462 11.674490 11.520285 29 C 9.454413 8.763521 3.760529 10.734630 10.120414 30 C 10.473081 9.976416 4.270775 11.793949 11.348627 31 C 11.819640 11.195299 5.699077 13.125807 12.557439 32 H 2.736674 3.856072 4.305599 3.967524 4.822785 33 H 4.135605 4.487382 3.628612 5.466149 5.742831 34 H 2.891524 4.123832 4.787066 4.167587 5.117538 35 H 4.548223 3.839411 4.089523 5.566476 4.988527 36 H 3.347286 3.002398 5.342223 4.128844 3.842418 37 H 4.527546 4.630487 4.294492 5.489175 5.574009 38 H 4.015340 2.893806 4.928733 5.069052 4.213439 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650483 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400447 1.084121 42 H 3.676440 4.781580 7.099523 4.361395 5.342858 43 H 7.572924 8.328523 2.219766 8.915305 9.581923 44 H 5.763141 4.862632 7.956961 6.323492 5.493190 45 H 9.229520 9.525910 2.744185 10.600634 10.868653 46 H 7.383914 6.649311 2.668700 8.633481 8.001668 47 H 11.240643 11.165005 4.653936 12.608536 12.543504 48 H 9.803674 8.856482 4.628107 11.027602 10.178077 21 22 23 24 25 21 C 0.000000 22 C 6.865967 0.000000 23 C 5.039463 8.844953 0.000000 24 C 7.828995 2.537099 9.800631 0.000000 25 C 2.089243 7.654418 5.589854 7.956730 0.000000 26 C 8.833077 3.023295 11.093471 1.402923 9.031414 27 C 8.045821 3.775602 9.771825 1.402355 7.827405 28 C 9.883720 4.406698 12.200162 2.424385 9.869835 29 C 9.184149 4.956927 11.006456 2.425259 8.776375 30 C 10.047704 5.215311 12.165927 2.801316 9.757651 31 C 11.279631 6.619985 13.437216 4.229636 10.841241 32 H 4.931867 4.210356 4.841040 5.685565 6.023747 33 H 3.201144 3.814250 6.125417 4.662350 3.870492 34 H 2.644258 4.596321 5.107551 6.056702 4.134341 35 H 6.394956 4.866510 5.723461 4.890037 6.515559 36 H 6.130150 5.780540 4.312258 6.390234 6.560702 37 H 6.992253 4.638550 5.929342 5.349392 7.579654 38 H 3.676305 5.656474 5.115917 5.626758 3.139003 39 H 4.673877 7.271886 3.372240 7.419847 4.259039 40 H 5.013019 8.508879 2.162160 9.982408 6.291572 41 H 5.752842 9.428320 2.144633 9.837039 5.505676 42 H 1.081205 6.933259 5.137442 8.216927 3.149026 43 H 7.602628 1.080619 9.816345 2.947142 8.460831 44 H 3.135009 8.473711 6.176468 8.520947 1.081465 45 H 8.945417 2.725232 11.329842 2.165019 9.368938 46 H 7.481212 4.041488 8.876015 2.146418 7.163517 47 H 10.712471 5.065774 13.185260 3.407462 10.756787 48 H 9.543783 5.899328 11.167072 3.408624 8.917863 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136970 8.074133 7.515917 8.388942 33 H 5.702743 5.023924 6.817057 6.258295 7.061759 34 H 7.053642 6.554377 8.282857 7.860849 8.644888 35 H 6.244511 4.653915 7.180336 5.843029 7.012795 36 H 7.699227 6.337765 8.754300 7.578874 8.706208 37 H 6.537071 5.503358 7.625879 6.756749 7.725906 38 H 6.923141 5.325953 7.787053 6.401821 7.563868 39 H 8.796046 7.039229 9.685846 8.115609 9.387401 40 H 11.140788 10.253482 12.380320 11.584973 12.589004 41 H 11.208840 9.502354 12.145384 10.582900 11.865027 42 H 9.154319 8.590557 10.284714 9.784636 10.576901 43 H 2.914560 4.322616 4.251002 5.322139 5.296576 44 H 9.593323 8.244679 10.320343 9.074201 10.085542 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382004 3.255961 0.000000 34 H 10.009048 2.600696 1.779371 0.000000 35 H 8.253047 3.058782 4.262091 4.741861 0.000000 36 H 9.983802 2.497252 4.715036 4.522365 1.776205 37 H 9.032205 2.474152 4.856140 4.871244 1.774243 38 H 8.734609 4.031691 2.595468 3.460912 3.485378 39 H 10.537638 4.316165 4.524805 4.583234 3.536804 40 H 13.947532 4.492455 6.144166 4.647957 6.436774 41 H 13.010796 5.802725 6.595949 6.117770 5.550458 42 H 11.854698 4.892618 3.584329 2.543418 6.828023 43 H 6.630579 5.142604 4.653966 5.377110 5.922954 44 H 11.073319 6.955244 4.764856 5.186555 7.110679 45 H 4.579426 6.841237 5.857512 7.035036 6.727611 46 H 4.595302 5.568495 4.590123 6.084947 3.764404 47 H 2.674648 8.952500 7.679108 9.101275 8.210236 48 H 2.674653 8.044135 6.782541 8.410842 6.042565 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982825 4.816678 0.000000 39 H 3.161974 4.703488 2.407630 0.000000 40 H 4.931725 6.133623 6.047650 4.950171 0.000000 41 H 4.514282 6.281911 4.762547 2.499037 4.299195 42 H 6.394127 7.165871 4.506812 5.344462 4.652658 43 H 6.815838 5.598873 6.651074 8.332549 9.348731 44 H 7.244157 8.325832 3.662558 4.640792 7.107312 45 H 8.026552 6.781284 7.418348 9.290128 11.169110 46 H 5.484976 4.852747 4.466828 6.038845 9.507873 47 H 9.749723 8.557210 8.798571 10.735910 13.276559 48 H 7.810245 7.145134 6.522426 8.103589 11.935202 41 42 43 44 45 41 H 0.000000 42 H 6.217623 0.000000 43 H 10.473559 7.597278 0.000000 44 H 5.767596 4.166306 9.282421 0.000000 45 H 11.639673 9.144839 2.246486 10.012273 0.000000 46 H 8.494059 8.085708 4.795916 7.557545 4.296970 47 H 13.190957 11.066820 4.697754 11.212818 2.451857 48 H 10.535535 10.230397 6.345085 9.101717 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760237 0.0623324 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4215954101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 410. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 2580 152. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000456 -0.000002892 -0.000001926 2 9 0.000000311 -0.000002235 -0.000000689 3 9 -0.000000143 0.000001154 -0.000000189 4 8 -0.000000197 0.000001359 0.000000574 5 7 -0.000000102 -0.000000972 0.000002750 6 7 0.000000077 -0.000000192 -0.000001250 7 7 -0.000000213 0.000000243 0.000003511 8 7 -0.000000176 -0.000001148 0.000004881 9 7 -0.000000347 0.000002452 -0.000000010 10 6 -0.000000025 0.000000032 0.000000075 11 6 0.000000138 -0.000000378 -0.000001551 12 6 0.000000086 -0.000001278 0.000001204 13 6 -0.000000051 0.000000315 0.000000001 14 6 0.000000030 0.000001007 -0.000002638 15 6 0.000000244 -0.000000956 -0.000001560 16 6 0.000000147 -0.000000797 -0.000000418 17 6 -0.000000219 0.000001764 0.000000348 18 6 0.000000176 -0.000001040 -0.000001387 19 6 0.000000085 -0.000000573 -0.000000443 20 6 -0.000000248 0.000002072 0.000000260 21 6 0.000000060 -0.000001866 0.000003516 22 6 0.000000410 -0.000002554 -0.000001692 23 6 -0.000000090 0.000000891 -0.000000123 24 6 0.000000099 -0.000000309 -0.000001098 25 6 -0.000000287 0.000000185 0.000004714 26 6 0.000000189 -0.000001135 -0.000001169 27 6 -0.000000108 0.000001238 -0.000000685 28 6 0.000000103 -0.000000435 -0.000000859 29 6 -0.000000274 0.000001956 -0.000000450 30 6 -0.000000186 0.000001112 -0.000000521 31 6 -0.000000021 0.000001935 -0.000000343 32 1 0.000000270 -0.000001287 -0.000001979 33 1 0.000000090 -0.000001404 0.000001335 34 1 0.000000237 -0.000002374 0.000000806 35 1 -0.000000099 0.000001921 -0.000002253 36 1 -0.000000012 0.000001429 -0.000002690 37 1 0.000000144 0.000000672 -0.000003803 38 1 -0.000000262 0.000001388 0.000001678 39 1 -0.000000364 0.000002669 0.000000614 40 1 0.000000221 -0.000001486 -0.000000750 41 1 -0.000000413 0.000003196 0.000000511 42 1 0.000000164 -0.000002896 0.000003136 43 1 0.000000528 -0.000003463 -0.000001843 44 1 -0.000000454 0.000001032 0.000005626 45 1 0.000000364 -0.000002333 -0.000001477 46 1 -0.000000182 0.000001873 -0.000000610 47 1 0.000000205 -0.000001060 -0.000000998 48 1 -0.000000360 0.000003167 -0.000000136 ------------------------------------------------------------------- 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 0.000000153 RMS 0.000000016 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 39 Trust test= 0.00D+00 RLast= 7.81D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00028 0.00168 0.00287 0.00377 0.00471 Eigenvalues --- 0.00556 0.01002 0.01240 0.01399 0.01510 Eigenvalues --- 0.01804 0.01905 0.01952 0.02062 0.02072 Eigenvalues --- 0.02136 0.02149 0.02166 0.02170 0.02183 Eigenvalues --- 0.02189 0.02206 0.02213 0.02220 0.02237 Eigenvalues --- 0.02246 0.02269 0.02276 0.02288 0.02486 Eigenvalues --- 0.02499 0.02523 0.02883 0.03910 0.04662 Eigenvalues --- 0.04867 0.04952 0.05448 0.05529 0.05609 Eigenvalues --- 0.05701 0.05929 0.06341 0.06518 0.07080 Eigenvalues --- 0.07427 0.08180 0.09067 0.09359 0.12358 Eigenvalues --- 0.14565 0.14713 0.15196 0.15968 0.15997 Eigenvalues --- 0.16001 0.16002 0.16008 0.16018 0.16020 Eigenvalues --- 0.16076 0.16100 0.16583 0.16666 0.17132 Eigenvalues --- 0.17772 0.18669 0.19566 0.21534 0.21997 Eigenvalues --- 0.22562 0.22710 0.23348 0.23688 0.24088 Eigenvalues --- 0.24322 0.24640 0.24777 0.24983 0.25045 Eigenvalues --- 0.25062 0.25568 0.25988 0.26666 0.27626 Eigenvalues --- 0.28219 0.29183 0.29769 0.30695 0.31966 Eigenvalues --- 0.32432 0.32951 0.33990 0.34451 0.34481 Eigenvalues --- 0.34533 0.34619 0.34810 0.35185 0.35292 Eigenvalues --- 0.35409 0.35418 0.35461 0.35519 0.35560 Eigenvalues --- 0.35623 0.35747 0.35914 0.36074 0.36382 Eigenvalues --- 0.37221 0.41478 0.41970 0.42619 0.42928 Eigenvalues --- 0.43055 0.44251 0.45321 0.46004 0.46531 Eigenvalues --- 0.46899 0.47055 0.47563 0.47696 0.48108 Eigenvalues --- 0.48842 0.49379 0.51381 0.52063 0.53359 Eigenvalues --- 0.53501 0.55141 0.56950 0.57483 0.62030 Eigenvalues --- 0.63029 0.65919 1.27006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.92604590D-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= 2.76410320D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 -0.00000 0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 0.00000 0.00000 -0.00000 -0.00000 2.61654 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 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61853 0.00000 0.00000 0.00000 0.00000 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 0.00000 0.00000 0.00000 0.00000 2.64785 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69913 0.00000 0.00000 0.00000 0.00000 2.69914 A1 1.56373 -0.00000 0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 0.00000 0.00000 0.00000 0.00000 1.86931 A3 2.09774 -0.00000 0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 0.00000 0.00000 0.00000 0.00000 1.91096 A5 2.27378 -0.00000 0.00000 0.00000 0.00000 2.27378 A6 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90864 -0.00000 0.00000 0.00000 0.00000 1.90864 A14 1.92468 0.00000 0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 0.00000 0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 0.00000 0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92038 -0.00000 0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A20 1.87278 0.00000 0.00000 0.00000 0.00000 1.87278 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89321 0.00000 0.00000 -0.00000 -0.00000 1.89321 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 0.00000 0.00000 0.00000 0.00000 1.89622 A25 1.94583 -0.00000 0.00000 -0.00000 -0.00000 1.94583 A26 1.90580 -0.00000 0.00000 -0.00000 -0.00000 1.90580 A27 2.14683 -0.00000 0.00000 0.00000 0.00000 2.14683 A28 2.10647 0.00000 0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 0.00000 0.00000 0.00000 0.00000 2.02988 A30 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 0.00000 0.00000 -0.00000 -0.00000 1.92005 A33 1.89954 -0.00000 0.00000 0.00000 0.00000 1.89954 A34 1.89642 -0.00000 0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 -0.00000 0.00000 0.00000 0.00000 1.89118 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A38 2.19141 -0.00000 0.00000 -0.00000 -0.00000 2.19141 A39 2.08243 -0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 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 2.05652 0.00000 0.00000 -0.00000 -0.00000 2.05652 A44 2.09267 -0.00000 0.00000 0.00000 0.00000 2.09267 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A47 2.20524 -0.00000 0.00000 -0.00000 -0.00000 2.20524 A48 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A50 2.12402 0.00000 0.00000 -0.00000 -0.00000 2.12402 A51 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 A52 2.12154 0.00000 0.00000 0.00000 0.00000 2.12154 A53 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A54 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A55 2.14389 -0.00000 0.00000 -0.00000 -0.00000 2.14389 A56 2.21243 -0.00000 0.00000 0.00000 0.00000 2.21243 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A59 2.25462 0.00000 0.00000 -0.00000 -0.00000 2.25462 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A62 2.12941 -0.00000 0.00000 -0.00000 -0.00000 2.12941 A63 2.12514 -0.00000 0.00000 -0.00000 -0.00000 2.12514 A64 2.08552 -0.00000 0.00000 0.00000 0.00000 2.08552 A65 2.07252 0.00000 0.00000 0.00000 0.00000 2.07252 A66 2.00197 -0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15824 0.00000 0.00000 0.00000 0.00000 2.15824 A69 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A70 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A71 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A72 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A73 2.07364 -0.00000 0.00000 0.00000 0.00000 2.07364 A74 2.09917 -0.00000 0.00000 -0.00000 -0.00000 2.09917 A75 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A76 2.09886 0.00000 0.00000 0.00000 0.00000 2.09886 A77 2.09329 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13837 D30 -0.92382 -0.00000 0.00000 -0.00000 -0.00000 -0.92383 D31 1.24464 -0.00000 0.00000 -0.00001 -0.00001 1.24464 D32 -2.99029 -0.00000 0.00000 -0.00001 -0.00001 -2.99030 D33 -2.99435 -0.00000 0.00000 -0.00000 -0.00000 -2.99436 D34 -0.82589 -0.00000 0.00000 -0.00001 -0.00001 -0.82590 D35 1.22236 -0.00000 0.00000 -0.00001 -0.00001 1.22235 D36 1.17278 -0.00000 0.00000 -0.00000 -0.00000 1.17278 D37 -2.94194 -0.00000 0.00000 -0.00001 -0.00001 -2.94194 D38 -0.89369 -0.00000 0.00000 -0.00001 -0.00001 -0.89369 D39 1.16673 0.00000 0.00000 -0.00000 -0.00000 1.16673 D40 -0.91777 -0.00000 0.00000 -0.00000 -0.00000 -0.91777 D41 -3.01880 -0.00000 0.00000 -0.00000 -0.00000 -3.01880 D42 -3.06523 0.00000 0.00000 -0.00000 -0.00000 -3.06523 D43 1.13345 0.00000 0.00000 -0.00000 -0.00000 1.13345 D44 -0.96757 0.00000 0.00000 -0.00000 -0.00000 -0.96757 D45 -0.95882 -0.00000 0.00000 -0.00000 -0.00000 -0.95882 D46 -3.04332 -0.00000 0.00000 -0.00000 -0.00000 -3.04332 D47 1.13884 -0.00000 0.00000 -0.00000 -0.00000 1.13884 D48 -3.09552 -0.00000 0.00000 -0.00000 -0.00000 -3.09552 D49 0.05007 -0.00000 0.00000 -0.00000 -0.00000 0.05007 D50 1.12704 -0.00000 0.00000 -0.00000 -0.00000 1.12704 D51 -2.01055 -0.00000 0.00000 -0.00000 -0.00000 -2.01055 D52 -0.98595 -0.00000 0.00000 -0.00000 -0.00000 -0.98595 D53 2.15964 -0.00000 0.00000 -0.00000 -0.00000 2.15964 D54 1.12689 0.00000 0.00000 -0.00000 -0.00000 1.12689 D55 -0.97567 0.00000 0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06442 0.00000 0.00000 -0.00000 -0.00000 -3.06443 D57 -1.06918 -0.00000 0.00000 0.00000 0.00000 -1.06918 D58 3.11144 -0.00000 0.00000 0.00000 0.00000 3.11144 D59 1.02269 -0.00000 0.00000 0.00000 0.00000 1.02269 D60 -3.11721 -0.00000 0.00000 -0.00000 -0.00000 -3.11721 D61 1.06342 -0.00000 0.00000 -0.00000 -0.00000 1.06342 D62 -1.02534 -0.00000 0.00000 -0.00000 -0.00000 -1.02534 D63 1.91816 -0.00000 0.00000 -0.00001 -0.00001 1.91815 D64 -1.25073 -0.00000 0.00000 -0.00001 -0.00001 -1.25075 D65 -2.18491 -0.00000 0.00000 -0.00001 -0.00001 -2.18493 D66 0.92938 -0.00000 0.00000 -0.00001 -0.00001 0.92937 D67 -0.11975 -0.00000 0.00000 -0.00001 -0.00001 -0.11977 D68 2.99454 -0.00000 0.00000 -0.00001 -0.00001 2.99453 D69 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D70 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 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 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D74 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 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 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 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 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D86 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D87 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14024 D88 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D89 -3.11785 0.00000 0.00000 -0.00001 -0.00001 -3.11787 D90 0.02400 0.00000 0.00000 -0.00001 -0.00001 0.02398 D91 0.02268 0.00000 0.00000 -0.00002 -0.00002 0.02267 D92 -3.11865 -0.00000 0.00000 -0.00002 -0.00002 -3.11867 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 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 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 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D101 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D102 0.00215 -0.00000 0.00000 -0.00000 -0.00000 0.00215 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.13970 0.00000 0.00000 -0.00000 -0.00000 -3.13970 D105 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D106 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D107 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D108 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14059 D109 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D111 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D112 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D113 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D114 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 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 0.000129 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.299582D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701748 2.561322 2 9 0 -3.564252 -1.135668 1.728418 3 9 0 -6.998794 -1.092818 -1.443579 4 8 0 -0.864750 0.296290 -1.249949 5 7 0 -2.135533 2.031955 0.742249 6 7 0 1.550927 -1.020038 0.227144 7 7 0 -1.833473 2.739987 -0.366237 8 7 0 -3.515269 3.729878 0.759071 9 7 0 8.659203 0.911932 -1.677970 10 6 0 -1.554882 -0.207049 -0.135179 11 6 0 -0.884126 -1.560254 0.255163 12 6 0 -1.433981 0.798784 1.032374 13 6 0 -3.029924 -0.450649 -0.476127 14 6 0 -0.801602 -2.504697 -0.945162 15 6 0 0.479668 -1.381912 0.865323 16 6 0 -3.962321 -0.898765 0.459999 17 6 0 -3.507811 -0.232449 -1.769785 18 6 0 2.650899 -0.965748 1.052945 19 6 0 -5.297007 -1.122093 0.166921 20 6 0 -4.838935 -0.442696 -2.115116 21 6 0 -3.139773 2.632600 1.396899 22 6 0 2.402113 -1.304597 2.359960 23 6 0 -5.712459 -0.884508 -1.134390 24 6 0 3.947700 -0.566699 0.488186 25 6 0 -2.690752 3.745947 -0.313005 26 6 0 5.110922 -0.519172 1.271032 27 6 0 4.033289 -0.222385 -0.868546 28 6 0 6.322949 -0.139947 0.719955 29 6 0 5.240458 0.158363 -1.431434 30 6 0 6.394716 0.201797 -0.638266 31 6 0 7.643031 0.593288 -1.211456 32 1 0 -1.525461 -2.012161 1.018088 33 1 0 -0.376792 1.029784 1.186577 34 1 0 -1.850142 0.392415 1.954145 35 1 0 -0.146592 -2.087123 -1.711243 36 1 0 -1.792574 -2.665226 -1.377412 37 1 0 -0.401443 -3.472644 -0.632670 38 1 0 -1.066352 1.250181 -1.305889 39 1 0 -2.801642 0.105039 -2.520011 40 1 0 -5.984064 -1.468857 0.929515 41 1 0 -5.197492 -0.270193 -3.123580 42 1 0 -3.552485 2.246629 2.318691 43 1 0 3.084736 -1.344338 3.196731 44 1 0 -2.712120 4.513932 -1.074130 45 1 0 5.076427 -0.781562 2.323155 46 1 0 3.134890 -0.257843 -1.474225 47 1 0 7.216271 -0.107075 1.334347 48 1 0 5.295631 0.422932 -2.482071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430788 0.000000 3 F 8.744295 4.675412 0.000000 4 O 4.596434 4.267140 6.292346 0.000000 5 N 5.057585 3.612147 6.180078 2.931941 0.000000 6 N 2.560016 5.332191 8.711736 3.122502 4.813521 7 N 5.914127 4.733273 6.521626 2.773269 1.349552 8 N 7.137791 4.961408 6.343896 4.780265 2.187897 9 N 9.346088 12.853366 15.787553 9.553424 11.119274 10 C 3.849723 2.893596 5.668569 1.404402 2.473899 11 C 2.830306 3.087690 6.363441 2.390082 3.835002 12 C 3.655491 2.960512 6.377746 2.405311 1.448123 13 C 5.008343 2.369553 4.135248 2.417581 2.906493 14 C 3.917832 4.080994 6.375501 2.818228 5.020751 15 C 1.747025 4.142325 7.832113 3.016322 4.302199 16 C 5.222231 1.350359 3.589072 3.734571 3.464959 17 C 6.249092 3.613366 3.610208 2.745099 3.649794 18 C 2.535378 6.254058 9.968217 4.388148 5.656208 19 C 6.530113 2.332573 2.343213 4.864590 4.502660 20 C 7.395734 4.108258 2.353425 4.133856 4.647238 21 C 5.939464 3.806564 6.069522 4.199985 1.340835 22 C 1.710515 6.002074 10.143412 5.125102 5.860017 23 C 7.489788 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634875 11.128083 5.188982 6.619915 25 C 7.055625 5.362889 6.576555 4.014011 2.087965 26 C 4.698509 8.709071 12.423503 6.536741 7.700583 27 C 4.972800 8.080900 11.081298 4.940169 6.762475 28 C 6.072992 9.988253 13.529881 7.465509 8.732901 29 C 6.289769 9.443628 12.303044 6.109462 7.914575 30 C 6.761450 10.323326 13.480010 7.285804 8.832919 31 C 8.185782 11.714749 14.740416 8.513050 10.075070 32 H 2.767355 2.330124 6.071439 3.302950 4.099165 33 H 3.259162 3.891359 7.434653 2.590902 2.072425 34 H 3.393802 2.307414 6.345003 3.353573 2.058697 35 H 4.382719 4.941350 6.929139 2.531640 5.190599 36 H 4.786388 3.889033 5.438894 3.106072 5.164698 37 H 3.829464 4.586890 7.060183 3.847148 5.932797 38 H 5.193305 4.597695 6.379849 0.976566 2.439096 39 H 6.457759 4.491111 4.495514 2.324046 3.846954 40 H 6.933423 2.569971 2.608191 5.837224 5.205954 41 H 8.351462 5.192148 2.596884 4.754371 5.442436 42 H 5.845070 3.433437 6.097838 4.874724 2.130494 43 H 2.445364 6.812380 11.102851 6.169526 6.683939 44 H 7.990083 6.363834 7.067369 4.607840 3.129200 45 H 4.429050 8.668359 12.652910 7.016154 7.901108 46 H 4.904638 7.477032 10.168071 4.044068 6.159001 47 H 6.771536 10.836649 14.517459 8.493773 9.611569 48 H 7.113905 9.932522 12.430964 6.283666 8.258777 6 7 8 9 10 6 N 0.000000 7 N 5.093530 0.000000 8 N 6.964983 2.252696 0.000000 9 N 7.608519 10.731201 12.731762 0.000000 10 C 3.230833 2.969178 4.488005 10.390374 0.000000 11 C 2.494415 4.447411 5.929783 10.046086 1.559951 12 C 3.586947 2.425691 3.605241 10.451370 1.545800 13 C 4.669368 3.409359 4.386123 11.829487 1.533406 14 C 3.018759 5.376487 7.009873 10.085494 2.550037 15 C 1.298392 4.884405 6.488544 8.867630 2.553567 16 C 5.519495 4.295949 4.659789 12.928743 2.574581 17 C 5.495349 3.689001 4.700553 12.221059 2.546863 18 C 1.376529 5.987999 7.756087 6.861727 4.435748 19 C 6.848960 5.214977 5.202581 14.223807 3.864204 20 C 6.830070 4.713900 5.236737 13.572983 3.841964 21 C 6.059105 2.196953 1.323571 12.313869 3.594822 22 C 2.313956 6.459953 7.932477 7.769753 4.805012 23 C 7.391138 5.364098 5.450265 14.493700 4.329297 24 C 2.453197 6.714623 8.615675 5.392295 5.549445 25 C 6.402985 1.322769 1.352565 11.777787 4.116795 26 C 3.743546 7.843939 9.629522 4.830628 6.819663 27 C 2.828234 6.591422 8.674689 4.831245 5.636108 28 C 4.877459 8.717857 10.572019 3.509214 7.924391 29 C 4.213330 7.605256 9.706533 3.509482 6.927514 30 C 5.069922 8.615074 10.611678 2.590980 7.975987 31 C 6.464218 9.753298 11.757075 1.162659 9.295188 32 H 3.327772 4.959248 6.082552 10.933730 2.142270 33 H 2.972941 2.730924 4.162128 9.479912 2.159789 34 H 4.067533 3.300840 3.916568 11.131419 2.193584 35 H 2.788832 5.287305 7.161559 9.302551 2.828770 36 H 4.057123 5.499134 6.959137 11.051066 2.764467 37 H 3.250585 6.381103 7.969264 10.119904 3.498861 38 H 3.788699 1.921182 4.050944 9.738546 1.932031 39 H 5.268541 3.538227 4.939747 11.520030 2.709102 40 H 7.580954 6.051508 5.757677 15.062949 4.726879 41 H 7.571709 5.289683 5.822836 13.981960 4.712019 42 H 6.410187 3.226026 2.152633 12.918206 4.004051 43 H 3.358003 7.318826 8.674670 7.741327 5.824183 44 H 7.105752 2.102383 2.149514 11.943451 4.950604 45 H 4.108440 8.208584 9.829379 5.631449 7.095614 46 H 2.446331 5.907559 8.069333 5.650480 4.877457 47 H 5.844272 9.638236 11.411358 3.492060 8.893966 48 H 4.841985 7.789071 9.953535 3.492752 7.268722 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901735 3.066680 0.000000 15 C 1.504671 2.906096 3.870914 2.485992 0.000000 16 C 3.155124 3.098675 1.395172 3.813612 4.486533 17 C 3.570323 3.635424 1.396258 3.628592 4.915796 18 C 3.672370 4.449746 5.905518 4.275577 2.218702 19 C 4.435458 4.400198 2.450309 4.832907 5.824538 20 C 4.744225 4.800175 2.441079 4.681954 6.168686 21 C 4.896073 2.530906 3.609254 6.110983 5.431320 22 C 3.910869 4.571905 6.187055 4.756875 2.436332 23 C 5.069544 5.082687 2.795985 5.174682 6.526001 24 C 4.938420 5.578815 7.044899 5.325991 3.582464 25 C 5.634047 3.474952 4.213438 6.560416 6.142879 26 C 6.168991 6.680548 8.326502 6.619046 4.728365 27 C 5.218581 5.877697 7.077787 5.347053 4.120562 28 C 7.360383 7.819769 9.434160 7.689205 5.975579 29 C 6.580941 7.143433 8.347618 6.620788 5.505694 30 C 7.542187 8.027200 9.448588 7.694562 6.305293 31 C 8.916340 9.352494 10.749069 8.998902 7.715452 32 H 1.094343 2.812469 2.633327 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149376 2.579342 34 H 2.762724 1.089948 2.829994 4.230682 3.124385 35 H 2.165248 4.184885 3.537961 1.091002 2.743760 36 H 2.170609 4.234976 2.692156 1.092994 3.440907 37 H 2.162975 4.699319 4.008226 1.093024 2.718731 38 H 3.220037 2.409644 2.727076 3.781445 3.745965 39 H 3.761869 3.869266 2.130343 3.645686 4.943532 40 H 5.145141 5.084883 3.426299 5.607610 6.464636 41 H 5.628968 5.707773 3.426356 5.390951 7.026906 42 H 5.086320 2.870353 3.919105 6.387111 5.615767 43 H 4.944826 5.449423 7.188716 5.797010 3.496177 44 H 6.481074 4.457951 5.010555 7.275153 6.979253 45 H 6.356977 6.822685 8.582448 6.942789 4.859618 46 H 4.565036 5.317338 6.248064 4.563357 3.713115 47 H 8.300169 8.702794 10.410589 8.673582 6.872191 48 H 7.043783 7.601334 8.608242 6.936090 6.136450 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640086 6.814341 0.000000 19 C 1.384615 2.782718 7.998668 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744984 4.286239 6.826294 4.501580 4.967781 22 C 6.654364 7.289136 1.372954 8.007445 8.555814 23 C 2.367544 2.385241 8.645044 1.386527 1.385664 24 C 7.917037 7.797102 1.469654 9.266945 9.165016 25 C 4.877272 4.314792 7.252526 5.542627 5.040539 26 C 9.117324 9.143924 2.509722 10.483681 10.510543 27 C 8.133406 7.594769 2.481072 9.430593 8.962077 28 C 10.316499 10.141558 3.778462 11.674495 11.520284 29 C 9.454426 8.763529 3.760529 10.734639 10.120418 30 C 10.473091 9.976420 4.270775 11.793957 11.348629 31 C 11.819652 11.195305 5.699077 13.125816 12.557442 32 H 2.736676 3.856076 4.305599 3.967526 4.822790 33 H 4.135605 4.487381 3.628625 5.466149 5.742830 34 H 2.891525 4.123830 4.787080 4.167587 5.117537 35 H 4.548217 3.839406 4.089519 5.566468 4.988521 36 H 3.347277 3.002399 5.342220 4.128835 3.842416 37 H 4.527541 4.630488 4.294486 5.489170 5.574008 38 H 4.015341 2.893806 4.928732 5.069053 4.213439 39 H 3.351904 1.084164 6.606270 3.866821 2.148143 40 H 2.152417 3.866103 8.650488 1.083440 3.410881 41 H 3.842238 2.165457 8.917645 3.400446 1.084121 42 H 3.676439 4.781575 7.099539 4.361394 5.342852 43 H 7.572928 8.328520 2.219766 8.915310 9.581922 44 H 5.763145 4.862632 7.956966 6.323498 5.493192 45 H 9.229520 9.525903 2.744184 10.600634 10.868647 46 H 7.383929 6.649322 2.668701 8.633492 8.001675 47 H 11.240648 11.165003 4.653936 12.608539 12.543501 48 H 9.803690 8.856494 4.628107 11.027613 10.178085 21 22 23 24 25 21 C 0.000000 22 C 6.865967 0.000000 23 C 5.039462 8.844955 0.000000 24 C 7.829019 2.537098 9.800633 0.000000 25 C 2.089243 7.654412 5.589857 7.956750 0.000000 26 C 8.833090 3.023294 11.093471 1.402923 9.031420 27 C 8.045868 3.775602 9.771830 1.402355 7.827453 28 C 9.883743 4.406697 12.200163 2.424385 9.869852 29 C 9.184203 4.956927 11.006462 2.425259 8.776431 30 C 10.047745 5.215310 12.165931 2.801316 9.757691 31 C 11.279679 6.619985 13.437221 4.229636 10.841289 32 H 4.931866 4.210357 4.841044 5.685565 6.023747 33 H 3.201144 3.814246 6.125417 4.662374 3.870491 34 H 2.644258 4.596325 5.107550 6.056724 4.134341 35 H 6.394956 4.866512 5.723453 4.890030 6.515561 36 H 6.130147 5.780542 4.312251 6.390228 6.560704 37 H 6.992253 4.638554 5.929339 5.349380 7.579655 38 H 3.676305 5.656464 5.115918 5.626764 3.139003 39 H 4.673872 7.271882 3.372240 7.419845 4.259036 40 H 5.013022 8.508885 2.162160 9.982414 6.291578 41 H 5.752838 9.428319 2.144633 9.837037 5.505675 42 H 1.081205 6.933263 5.137438 8.216954 3.149026 43 H 7.602627 1.080619 9.816347 2.947141 8.460822 44 H 3.135009 8.473702 6.176473 8.520965 1.081465 45 H 8.945412 2.725229 11.329840 2.165018 9.368925 46 H 7.481271 4.041489 8.876022 2.146418 7.163580 47 H 10.712487 5.065773 13.185261 3.407462 10.756796 48 H 9.543851 5.899328 11.167081 3.408624 8.917937 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136969 8.074132 7.515917 8.388941 33 H 5.702754 5.023969 6.817076 6.258343 7.061794 34 H 7.053655 6.554412 8.282877 7.860886 8.644919 35 H 6.244509 4.653900 7.180332 5.843013 7.012784 36 H 7.699226 6.337752 8.754296 7.578860 8.706198 37 H 6.537067 5.503332 7.625870 6.756721 7.725887 38 H 6.923139 5.325979 7.787058 6.401850 7.563886 39 H 8.796040 7.039235 9.685843 8.115616 9.387403 40 H 11.140793 10.253491 12.380326 11.584983 12.589012 41 H 11.208836 9.502356 12.145380 10.582902 11.865026 42 H 9.154336 8.590603 10.284740 9.784689 10.576944 43 H 2.914558 4.322616 4.250999 5.322138 5.296575 44 H 9.593326 8.244726 10.320358 9.074258 10.085582 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382043 3.255957 0.000000 34 H 10.009081 2.600693 1.779371 0.000000 35 H 8.253036 3.058782 4.262096 4.741862 0.000000 36 H 9.983792 2.497252 4.715037 4.522361 1.776205 37 H 9.032184 2.474152 4.856142 4.871244 1.774242 38 H 8.734631 4.031691 2.595468 3.460912 3.485380 39 H 10.537642 4.316170 4.524804 4.583232 3.536803 40 H 13.947542 4.492456 6.144167 4.647958 6.436765 41 H 13.010797 5.802730 6.595948 6.117768 5.550452 42 H 11.854747 4.892615 3.584330 2.543418 6.828022 43 H 6.630577 5.142605 4.653960 5.377113 5.922956 44 H 11.073367 6.955245 4.764855 5.186555 7.110681 45 H 4.579426 6.841236 5.857506 7.035037 6.727613 46 H 4.595302 5.568495 4.590181 6.084990 3.764381 47 H 2.674648 8.952500 7.679120 9.101290 8.210234 48 H 2.674653 8.044134 6.782598 8.410887 6.042544 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982829 4.816680 0.000000 39 H 3.161980 4.703491 2.407629 0.000000 40 H 4.931714 6.133616 6.047652 4.950171 0.000000 41 H 4.514283 6.281911 4.762547 2.499037 4.299194 42 H 6.394121 7.165869 4.506811 5.344456 4.652658 43 H 6.815841 5.598878 6.651063 8.332543 9.348738 44 H 7.244160 8.325834 3.662558 4.640790 7.107319 45 H 8.026554 6.781289 7.418334 9.290119 11.169113 46 H 5.484959 4.852711 4.466868 6.038855 9.507884 47 H 9.749721 8.557205 8.798570 10.735905 13.276565 48 H 7.810227 7.145099 6.522467 8.103600 11.935214 41 42 43 44 45 41 H 0.000000 42 H 6.217616 0.000000 43 H 10.473557 7.597282 0.000000 44 H 5.767596 4.166306 9.282409 0.000000 45 H 11.639666 9.144839 2.246483 10.012256 0.000000 46 H 8.494063 8.085764 4.795916 7.557609 4.296970 47 H 13.190952 11.066840 4.697752 11.212824 2.451858 48 H 10.535539 10.230462 6.345084 9.101795 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760239 0.0623322 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4209265903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2410 917. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1445 723. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000481 -0.000002891 -0.000001963 2 9 0.000000309 -0.000002202 -0.000000793 3 9 -0.000000175 0.000001155 -0.000000202 4 8 -0.000000149 0.000001375 0.000000525 5 7 0.000000138 -0.000001023 0.000002589 6 7 0.000000171 -0.000000164 -0.000001246 7 7 -0.000000327 0.000000364 0.000003473 8 7 -0.000000122 -0.000001009 0.000004677 9 7 -0.000000257 0.000002496 -0.000000031 10 6 -0.000000019 -0.000000042 0.000000109 11 6 0.000000104 -0.000000294 -0.000001574 12 6 0.000000060 -0.000001373 0.000001220 13 6 -0.000000009 0.000000325 0.000000079 14 6 0.000000029 0.000001014 -0.000002614 15 6 0.000000130 -0.000001023 -0.000001491 16 6 0.000000150 -0.000000846 -0.000000224 17 6 -0.000000234 0.000001774 0.000000266 18 6 0.000000343 -0.000001027 -0.000001305 19 6 0.000000033 -0.000000553 -0.000000527 20 6 -0.000000325 0.000002058 0.000000238 21 6 -0.000000064 -0.000001829 0.000003627 22 6 0.000000376 -0.000002552 -0.000001808 23 6 -0.000000006 0.000000897 -0.000000053 24 6 0.000000061 -0.000000342 -0.000001025 25 6 -0.000000278 0.000000060 0.000004821 26 6 0.000000151 -0.000001126 -0.000001274 27 6 -0.000000126 0.000001222 -0.000000604 28 6 0.000000071 -0.000000442 -0.000000882 29 6 -0.000000209 0.000001982 -0.000000486 30 6 -0.000000053 0.000001138 -0.000000459 31 6 -0.000000255 0.000001857 -0.000000286 32 1 0.000000255 -0.000001295 -0.000001981 33 1 0.000000082 -0.000001387 0.000001329 34 1 0.000000224 -0.000002385 0.000000849 35 1 -0.000000094 0.000001920 -0.000002265 36 1 -0.000000025 0.000001423 -0.000002694 37 1 0.000000150 0.000000672 -0.000003803 38 1 -0.000000263 0.000001413 0.000001671 39 1 -0.000000359 0.000002660 0.000000584 40 1 0.000000241 -0.000001475 -0.000000743 41 1 -0.000000397 0.000003197 0.000000510 42 1 0.000000139 -0.000002929 0.000003246 43 1 0.000000475 -0.000003467 -0.000001850 44 1 -0.000000458 0.000000997 0.000005652 45 1 0.000000426 -0.000002320 -0.000001490 46 1 -0.000000195 0.000001882 -0.000000635 47 1 0.000000173 -0.000001064 -0.000001007 48 1 -0.000000373 0.000003182 -0.000000151 ------------------------------------------------------------------- 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 0.000000144 RMS 0.000000034 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 40 DE= 1.82D-11 DEPred=-1.30D-12 R=-1.40D+01 Trust test=-1.40D+01 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00035 0.00177 0.00258 0.00388 0.00464 Eigenvalues --- 0.00563 0.00995 0.01232 0.01400 0.01511 Eigenvalues --- 0.01806 0.01910 0.01949 0.02058 0.02072 Eigenvalues --- 0.02136 0.02149 0.02163 0.02169 0.02185 Eigenvalues --- 0.02191 0.02206 0.02213 0.02220 0.02236 Eigenvalues --- 0.02246 0.02269 0.02276 0.02289 0.02485 Eigenvalues --- 0.02514 0.02525 0.02862 0.03894 0.04674 Eigenvalues --- 0.04877 0.04955 0.05462 0.05534 0.05605 Eigenvalues --- 0.05701 0.05914 0.06345 0.06521 0.07063 Eigenvalues --- 0.07441 0.08182 0.09000 0.09335 0.12330 Eigenvalues --- 0.14259 0.14331 0.15176 0.15966 0.15998 Eigenvalues --- 0.16002 0.16002 0.16010 0.16017 0.16019 Eigenvalues --- 0.16049 0.16102 0.16590 0.16651 0.17082 Eigenvalues --- 0.17786 0.18682 0.19299 0.21429 0.21980 Eigenvalues --- 0.22547 0.22718 0.23290 0.23659 0.24080 Eigenvalues --- 0.24300 0.24636 0.24756 0.24983 0.25051 Eigenvalues --- 0.25069 0.25568 0.25947 0.26647 0.27632 Eigenvalues --- 0.28105 0.29097 0.29605 0.30792 0.31874 Eigenvalues --- 0.32179 0.32871 0.33975 0.34450 0.34481 Eigenvalues --- 0.34533 0.34601 0.34806 0.35151 0.35231 Eigenvalues --- 0.35406 0.35417 0.35460 0.35522 0.35561 Eigenvalues --- 0.35621 0.35663 0.35915 0.36100 0.36326 Eigenvalues --- 0.37206 0.41358 0.41947 0.42510 0.42931 Eigenvalues --- 0.43085 0.44100 0.45270 0.46061 0.46502 Eigenvalues --- 0.46769 0.46919 0.47559 0.47693 0.48040 Eigenvalues --- 0.48819 0.49405 0.50411 0.52151 0.53279 Eigenvalues --- 0.53523 0.55280 0.56762 0.57525 0.61680 Eigenvalues --- 0.62873 0.65940 1.26784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.57663676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08245 0.91755 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 -0.00000 0.00000 2.65393 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 0.00000 0.00000 -0.00000 0.00000 2.73656 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 0.00000 -0.00000 0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 -0.00000 0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 -0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 -0.00000 -0.00000 0.00000 0.00000 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 2.04207 -0.00000 -0.00000 0.00000 0.00000 2.04207 R40 2.65114 -0.00000 -0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 -0.00000 -0.00000 0.00000 -0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 0.00000 -0.00000 0.00000 0.00000 2.64785 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69914 0.00000 -0.00000 0.00000 0.00000 2.69914 A1 1.56373 0.00000 0.00000 -0.00000 0.00000 1.56373 A2 1.86931 0.00000 -0.00000 0.00000 0.00000 1.86931 A3 2.09774 0.00000 0.00000 -0.00000 0.00000 2.09774 A4 1.91096 -0.00000 -0.00000 0.00000 0.00000 1.91096 A5 2.27378 0.00000 -0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A7 1.79351 0.00000 0.00000 -0.00000 0.00000 1.79351 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 1.90864 -0.00000 -0.00000 0.00000 -0.00000 1.90864 A14 1.92468 -0.00000 0.00000 -0.00000 0.00000 1.92468 A15 1.94170 -0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 0.00000 0.00000 -0.00000 0.00000 1.96967 A17 1.85529 0.00000 -0.00000 0.00000 0.00000 1.85529 A18 1.92038 0.00000 0.00000 -0.00000 0.00000 1.92038 A19 1.90047 -0.00000 -0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 -0.00000 0.00000 -0.00000 1.87278 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 0.00000 0.00000 -0.00000 0.00000 1.89321 A23 1.87753 0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 0.00000 -0.00000 0.00000 -0.00000 1.89622 A25 1.94583 0.00000 0.00000 -0.00000 0.00000 1.94583 A26 1.90580 -0.00000 0.00000 -0.00000 0.00000 1.90580 A27 2.14683 -0.00000 -0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 0.00000 0.00000 0.00000 0.00000 2.10647 A29 2.02988 0.00000 -0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 0.00000 -0.00000 0.00000 0.00000 1.92527 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92005 -0.00000 0.00000 0.00000 0.00000 1.92005 A33 1.89954 -0.00000 -0.00000 -0.00000 -0.00000 1.89954 A34 1.89642 -0.00000 0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 -0.00000 -0.00000 -0.00000 -0.00000 1.89118 A36 1.98258 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3.14041 -0.00000 -0.00000 0.00000 -0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14097 0.00000 -0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 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=-5.769107D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701759 2.561322 2 9 0 -3.564250 -1.135657 1.728423 3 9 0 -6.998797 -1.092814 -1.443570 4 8 0 -0.864748 0.296281 -1.249954 5 7 0 -2.135525 2.031956 0.742240 6 7 0 1.550926 -1.020041 0.227147 7 7 0 -1.833465 2.739983 -0.366249 8 7 0 -3.515259 3.729880 0.759056 9 7 0 8.659195 0.911956 -1.677964 10 6 0 -1.554881 -0.207052 -0.135181 11 6 0 -0.884128 -1.560258 0.255164 12 6 0 -1.433976 0.798784 1.032368 13 6 0 -3.029924 -0.450650 -0.476127 14 6 0 -0.801605 -2.504704 -0.945158 15 6 0 0.479667 -1.381918 0.865325 16 6 0 -3.962320 -0.898760 0.460003 17 6 0 -3.507812 -0.232455 -1.769785 18 6 0 2.650898 -0.965754 1.052947 19 6 0 -5.297008 -1.122085 0.166928 20 6 0 -4.838937 -0.442700 -2.115113 21 6 0 -3.139764 2.632604 1.396888 22 6 0 2.402113 -1.304608 2.359961 23 6 0 -5.712460 -0.884505 -1.134383 24 6 0 3.947697 -0.566701 0.488189 25 6 0 -2.690744 3.745944 -0.313021 26 6 0 5.110925 -0.519195 1.271029 27 6 0 4.033280 -0.222359 -0.868537 28 6 0 6.322950 -0.139963 0.719952 29 6 0 5.240448 0.158396 -1.431424 30 6 0 6.394711 0.201808 -0.638262 31 6 0 7.643023 0.593307 -1.211451 32 1 0 -1.525464 -2.012162 1.018091 33 1 0 -0.376785 1.029782 1.186568 34 1 0 -1.850136 0.392419 1.954141 35 1 0 -0.146595 -2.087134 -1.711240 36 1 0 -1.792578 -2.665234 -1.377407 37 1 0 -0.401447 -3.472651 -0.632663 38 1 0 -1.066349 1.250172 -1.305897 39 1 0 -2.801643 0.105027 -2.520014 40 1 0 -5.984064 -1.468845 0.929525 41 1 0 -5.197494 -0.270201 -3.123577 42 1 0 -3.552475 2.246637 2.318682 43 1 0 3.084735 -1.344350 3.196732 44 1 0 -2.712112 4.513926 -1.074148 45 1 0 5.076436 -0.781608 2.323146 46 1 0 3.134877 -0.257801 -1.474211 47 1 0 7.216275 -0.107109 1.334339 48 1 0 5.295616 0.422986 -2.482056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430788 0.000000 3 F 8.744295 4.675413 0.000000 4 O 4.596439 4.267140 6.292346 0.000000 5 N 5.057593 3.612144 6.180078 2.931941 0.000000 6 N 2.560016 5.332187 8.711736 3.122501 4.813515 7 N 5.914135 4.733271 6.521625 2.773269 1.349552 8 N 7.137799 4.961403 6.343892 4.780264 2.187897 9 N 9.346089 12.853358 15.787550 9.553415 11.119252 10 C 3.849726 2.893595 5.668569 1.404402 2.473899 11 C 2.830306 3.087691 6.363441 2.390082 3.835002 12 C 3.655498 2.960511 6.377746 2.405311 1.448123 13 C 5.008345 2.369553 4.135248 2.417581 2.906492 14 C 3.917828 4.080996 6.375502 2.818227 5.020751 15 C 1.747025 4.142324 7.832113 3.016323 4.302198 16 C 5.222231 1.350359 3.589072 3.734571 3.464958 17 C 6.249094 3.613366 3.610208 2.745099 3.649794 18 C 2.535378 6.254055 9.968217 4.388149 5.656204 19 C 6.530112 2.332573 2.343213 4.864590 4.502658 20 C 7.395734 4.108258 2.353425 4.133856 4.647239 21 C 5.939472 3.806560 6.069519 4.199985 1.340835 22 C 1.710515 6.002072 10.143411 5.125106 5.860020 23 C 7.489788 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634871 11.128082 5.188980 6.619906 25 C 7.055634 5.362886 6.576552 4.014010 2.087965 26 C 4.698510 8.709070 12.423504 6.536744 7.700586 27 C 4.972799 8.080890 11.081293 4.940157 6.762447 28 C 6.072993 9.988250 13.529881 7.465510 8.732899 29 C 6.289768 9.443618 12.303039 6.109449 7.914545 30 C 6.761451 10.323319 13.480008 7.285797 8.832902 31 C 8.185782 11.714741 14.740413 8.513042 10.075050 32 H 2.767355 2.330125 6.071437 3.302950 4.099165 33 H 3.259172 3.891358 7.434653 2.590902 2.072425 34 H 3.393808 2.307413 6.345003 3.353573 2.058697 35 H 4.382717 4.941352 6.929141 2.531639 5.190598 36 H 4.786385 3.889036 5.438896 3.106072 5.164698 37 H 3.829457 4.586893 7.060185 3.847147 5.932797 38 H 5.193312 4.597694 6.379849 0.976566 2.439096 39 H 6.457762 4.491111 4.495514 2.324046 3.846955 40 H 6.933422 2.569971 2.608191 5.837224 5.205952 41 H 8.351463 5.192148 2.596884 4.754372 5.442437 42 H 5.845077 3.433433 6.097836 4.874723 2.130494 43 H 2.445364 6.812378 11.102850 6.169530 6.683942 44 H 7.990092 6.363830 7.067366 4.607840 3.129200 45 H 4.429052 8.668362 12.652914 7.016164 7.901126 46 H 4.904637 7.477019 10.168064 4.044046 6.158960 47 H 6.771538 10.836648 14.517461 8.493777 9.611574 48 H 7.113904 9.932509 12.430956 6.283647 8.258736 6 7 8 9 10 6 N 0.000000 7 N 5.093525 0.000000 8 N 6.964977 2.252696 0.000000 9 N 7.608518 10.731178 12.731736 0.000000 10 C 3.230831 2.969178 4.488004 10.390366 0.000000 11 C 2.494415 4.447411 5.929782 10.046085 1.559951 12 C 3.586940 2.425691 3.605241 10.451354 1.545800 13 C 4.669366 3.409358 4.386120 11.829480 1.533406 14 C 3.018762 5.376487 7.009871 10.085500 2.550037 15 C 1.298392 4.884405 6.488544 8.867630 2.553567 16 C 5.519493 4.295947 4.659785 12.928736 2.574581 17 C 5.495348 3.689002 4.700552 12.221054 2.546863 18 C 1.376529 5.987997 7.756084 6.861727 4.435747 19 C 6.848958 5.214976 5.202577 14.223802 3.864203 20 C 6.830069 4.713900 5.236735 13.572979 3.841964 21 C 6.059099 2.196953 1.323571 12.313845 3.594821 22 C 2.313956 6.459958 7.932481 7.769754 4.805014 23 C 7.391137 5.364098 5.450261 14.493695 4.329297 24 C 2.453197 6.714615 8.615665 5.392296 5.549442 25 C 6.402980 1.322769 1.352565 11.777761 4.116794 26 C 3.743545 7.843945 9.629528 4.830628 6.819665 27 C 2.828233 6.591393 8.674658 4.831245 5.636097 28 C 4.877459 8.717857 10.572018 3.509213 7.924391 29 C 4.213329 7.605224 9.706498 3.509482 6.927502 30 C 5.069921 8.615056 10.611658 2.590980 7.975980 31 C 6.464217 9.753277 11.757051 1.162659 9.295180 32 H 3.327773 4.959248 6.082551 10.933730 2.142270 33 H 2.972933 2.730924 4.162128 9.479893 2.159789 34 H 4.067526 3.300840 3.916568 11.131403 2.193584 35 H 2.788836 5.287304 7.161558 9.302557 2.828770 36 H 4.057126 5.499134 6.959136 11.051071 2.764467 37 H 3.250589 6.381102 7.969263 10.119914 3.498861 38 H 3.788696 1.921182 4.050943 9.738533 1.932031 39 H 5.268541 3.538228 4.939747 11.520025 2.709102 40 H 7.580952 6.051506 5.757672 15.062943 4.726879 41 H 7.571709 5.289683 5.822834 13.981957 4.712020 42 H 6.410180 3.226026 2.152633 12.918182 4.004051 43 H 3.358003 7.318832 8.674675 7.741329 5.824185 44 H 7.105747 2.102383 2.149514 11.943425 4.950604 45 H 4.108441 8.208604 9.829401 5.631448 7.095622 46 H 2.446330 5.907514 8.069288 5.650480 4.877439 47 H 5.844271 9.638243 11.411366 3.492060 8.893968 48 H 4.841984 7.789025 9.953485 3.492752 7.268705 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901735 3.066681 0.000000 15 C 1.504671 2.906095 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813614 4.486532 17 C 3.570322 3.635425 1.396258 3.628592 4.915796 18 C 3.672370 4.449742 5.905517 4.275578 2.218702 19 C 4.435458 4.400198 2.450309 4.832909 5.824537 20 C 4.744225 4.800175 2.441079 4.681955 6.168686 21 C 4.896072 2.530906 3.609252 6.110982 5.431319 22 C 3.910869 4.571907 6.187055 4.756874 2.436332 23 C 5.069544 5.082687 2.795985 5.174683 6.526001 24 C 4.938420 5.578806 7.044896 5.325994 3.582464 25 C 5.634046 3.474952 4.213437 6.560415 6.142879 26 C 6.168991 6.680550 8.326504 6.619044 4.728366 27 C 5.218580 5.877674 7.077778 5.347063 4.120561 28 C 7.360382 7.819766 9.434160 7.689205 5.975579 29 C 6.580940 7.143409 8.347609 6.620797 5.505693 30 C 7.542187 8.027186 9.448583 7.694567 6.305292 31 C 8.916339 9.352479 10.749062 8.998907 7.715451 32 H 1.094343 2.812470 2.633326 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149376 2.579341 34 H 2.762724 1.089948 2.829994 4.230682 3.124383 35 H 2.165248 4.184884 3.537961 1.091002 2.743760 36 H 2.170609 4.234977 2.692157 1.092994 3.440907 37 H 2.162975 4.699319 4.008226 1.093024 2.718730 38 H 3.220037 2.409644 2.727076 3.781444 3.745967 39 H 3.761869 3.869267 2.130343 3.645685 4.943533 40 H 5.145140 5.084882 3.426299 5.607613 6.464634 41 H 5.628967 5.707774 3.426356 5.390951 7.026906 42 H 5.086319 2.870353 3.919104 6.387111 5.615766 43 H 4.944826 5.449425 7.188716 5.797009 3.496177 44 H 6.481073 4.457951 5.010553 7.275152 6.979253 45 H 6.356977 6.822697 8.582454 6.942783 4.859619 46 H 4.565034 5.317305 6.248051 4.563372 3.713114 47 H 8.300168 8.702797 10.410591 8.673580 6.872191 48 H 7.043782 7.601303 8.608228 6.936103 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640084 6.814341 0.000000 19 C 1.384615 2.782718 7.998667 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744981 4.286238 6.826290 4.501576 4.967780 22 C 6.654363 7.289137 1.372954 8.007444 8.555815 23 C 2.367543 2.385241 8.645043 1.386527 1.385664 24 C 7.917034 7.797101 1.469654 9.266943 9.165015 25 C 4.877269 4.314791 7.252524 5.542624 5.040537 26 C 9.117324 9.143927 2.509723 10.483681 10.510545 27 C 8.133397 7.594762 2.481071 9.430586 8.962072 28 C 10.316497 10.141559 3.778462 11.674494 11.520284 29 C 9.454417 8.763521 3.760529 10.734632 10.120412 30 C 10.473085 9.976416 4.270775 11.793952 11.348626 31 C 11.819645 11.195300 5.699077 13.125810 12.557438 32 H 2.736675 3.856074 4.305599 3.967525 4.822788 33 H 4.135605 4.487381 3.628620 5.466149 5.742830 34 H 2.891524 4.123831 4.787075 4.167587 5.117537 35 H 4.548218 3.839407 4.089522 5.566470 4.988522 36 H 3.347280 3.002399 5.342222 4.128838 3.842417 37 H 4.527543 4.630488 4.294488 5.489172 5.574009 38 H 4.015341 2.893807 4.928732 5.069053 4.213439 39 H 3.351904 1.084164 6.606272 3.866821 2.148142 40 H 2.152417 3.866103 8.650486 1.083440 3.410881 41 H 3.842238 2.165457 8.917646 3.400446 1.084121 42 H 3.676436 4.781575 7.099534 4.361391 5.342851 43 H 7.572927 8.328522 2.219766 8.915308 9.581923 44 H 5.763142 4.862631 7.956965 6.323494 5.493190 45 H 9.229525 9.525910 2.744185 10.600638 10.868653 46 H 7.383917 6.649311 2.668700 8.633482 8.001666 47 H 11.240648 11.165006 4.653936 12.608540 12.543504 48 H 9.803678 8.856482 4.628107 11.027603 10.178075 21 22 23 24 25 21 C 0.000000 22 C 6.865970 0.000000 23 C 5.039460 8.844954 0.000000 24 C 7.829010 2.537099 9.800632 0.000000 25 C 2.089243 7.654416 5.589854 7.956742 0.000000 26 C 8.833094 3.023295 11.093472 1.402923 9.031426 27 C 8.045839 3.775602 9.771825 1.402355 7.827421 28 C 9.883740 4.406698 12.200163 2.424385 9.869852 29 C 9.184172 4.956927 11.006455 2.425259 8.776396 30 C 10.047727 5.215311 12.165928 2.801316 9.757672 31 C 11.279657 6.619985 13.437217 4.229637 10.841266 32 H 4.931866 4.210357 4.841042 5.685565 6.023746 33 H 3.201144 3.814249 6.125417 4.662364 3.870492 34 H 2.644258 4.596325 5.107550 6.056715 4.134341 35 H 6.394955 4.866511 5.723455 4.890034 6.515559 36 H 6.130147 5.780541 4.312253 6.390231 6.560703 37 H 6.992252 4.638551 5.929340 5.349384 7.579654 38 H 3.676305 5.656469 5.115918 5.626760 3.139003 39 H 4.673873 7.271884 3.372240 7.419845 4.259036 40 H 5.013018 8.508882 2.162160 9.982411 6.291574 41 H 5.752837 9.428319 2.144633 9.837037 5.505674 42 H 1.081205 6.933265 5.137436 8.216944 3.149026 43 H 7.602630 1.080619 9.816346 2.947142 8.460828 44 H 3.135009 8.473708 6.176469 8.520958 1.081465 45 H 8.945431 2.725232 11.329844 2.165019 9.368948 46 H 7.481229 4.041488 8.876014 2.146418 7.163533 47 H 10.712492 5.065774 13.185262 3.407462 10.756804 48 H 9.543807 5.899328 11.167071 3.408624 8.917887 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136969 8.074132 7.515917 8.388941 33 H 5.702756 5.023942 6.817073 6.258315 7.061778 34 H 7.053655 6.554391 8.282872 7.860865 8.644905 35 H 6.244508 4.653911 7.180332 5.843024 7.012789 36 H 7.699224 6.337760 8.754296 7.578869 8.706203 37 H 6.537063 5.503348 7.625870 6.756737 7.725895 38 H 6.923144 5.325960 7.787058 6.401829 7.563876 39 H 8.796044 7.039228 9.685845 8.115609 9.387400 40 H 11.140792 10.253484 12.380324 11.584975 12.589007 41 H 11.208839 9.502351 12.145382 10.582897 11.865024 42 H 9.154338 8.590576 10.284737 9.784659 10.576925 43 H 2.914560 4.322616 4.251002 5.322139 5.296576 44 H 9.593334 8.244694 10.320359 9.074221 10.085562 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382025 3.255959 0.000000 34 H 10.009066 2.600694 1.779371 0.000000 35 H 8.253042 3.058782 4.262094 4.741862 0.000000 36 H 9.983797 2.497251 4.715037 4.522363 1.776205 37 H 9.032193 2.474152 4.856141 4.871244 1.774242 38 H 8.734618 4.031691 2.595468 3.460912 3.485379 39 H 10.537638 4.316168 4.524804 4.583233 3.536802 40 H 13.947536 4.492455 6.144166 4.647957 6.436767 41 H 13.010794 5.802728 6.595949 6.117769 5.550453 42 H 11.854726 4.892615 3.584330 2.543418 6.828021 43 H 6.630579 5.142605 4.653964 5.377113 5.922956 44 H 11.073343 6.955244 4.764855 5.186555 7.110679 45 H 4.579426 6.841236 5.857522 7.035048 6.727609 46 H 4.595303 5.568495 4.590141 6.084961 3.764399 47 H 2.674648 8.952500 7.679123 9.101291 8.210232 48 H 2.674653 8.044135 6.782562 8.410859 6.042558 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982829 4.816679 0.000000 39 H 3.161979 4.703490 2.407630 0.000000 40 H 4.931717 6.133619 6.047651 4.950171 0.000000 41 H 4.514282 6.281911 4.762547 2.499037 4.299195 42 H 6.394121 7.165868 4.506811 5.344457 4.652654 43 H 6.815839 5.598874 6.651068 8.332546 9.348735 44 H 7.244159 8.325832 3.662558 4.640789 7.107314 45 H 8.026549 6.781277 7.418348 9.290126 11.169115 46 H 5.484972 4.852737 4.466835 6.038843 9.507874 47 H 9.749719 8.557200 8.798575 10.735909 13.276565 48 H 7.810240 7.145122 6.522437 8.103588 11.935204 41 42 43 44 45 41 H 0.000000 42 H 6.217616 0.000000 43 H 10.473558 7.597284 0.000000 44 H 5.767595 4.166306 9.282416 0.000000 45 H 11.639672 9.144856 2.246486 10.012281 0.000000 46 H 8.494055 8.085724 4.795916 7.557560 4.296970 47 H 13.190955 11.066844 4.697754 11.212834 2.451857 48 H 10.535531 10.230421 6.345084 9.101741 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760238 0.0623323 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4213358053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3226 501. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2407 765. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000451 -0.000002889 -0.000001962 2 9 0.000000295 -0.000002226 -0.000000741 3 9 -0.000000115 0.000001157 -0.000000179 4 8 -0.000000188 0.000001332 0.000000549 5 7 0.000000065 -0.000001083 0.000002684 6 7 0.000000133 -0.000000172 -0.000001280 7 7 -0.000000251 0.000000304 0.000003463 8 7 -0.000000112 -0.000001068 0.000004753 9 7 -0.000000222 0.000002498 -0.000000071 10 6 0.000000015 0.000000017 0.000000083 11 6 0.000000118 -0.000000360 -0.000001539 12 6 0.000000074 -0.000001291 0.000001232 13 6 -0.000000036 0.000000329 0.000000002 14 6 0.000000042 0.000000986 -0.000002649 15 6 0.000000166 -0.000001006 -0.000001494 16 6 0.000000076 -0.000000841 -0.000000295 17 6 -0.000000234 0.000001766 0.000000297 18 6 0.000000214 -0.000001049 -0.000001342 19 6 0.000000141 -0.000000563 -0.000000429 20 6 -0.000000297 0.000002063 0.000000265 21 6 -0.000000043 -0.000001789 0.000003561 22 6 0.000000415 -0.000002548 -0.000001727 23 6 -0.000000104 0.000000901 -0.000000152 24 6 0.000000102 -0.000000318 -0.000001044 25 6 -0.000000352 0.000000147 0.000004828 26 6 0.000000233 -0.000001116 -0.000001200 27 6 -0.000000092 0.000001250 -0.000000740 28 6 0.000000115 -0.000000393 -0.000000979 29 6 -0.000000126 0.000001959 -0.000000397 30 6 -0.000000014 0.000001160 -0.000000564 31 6 -0.000000465 0.000001791 -0.000000133 32 1 0.000000275 -0.000001277 -0.000001990 33 1 0.000000085 -0.000001395 0.000001332 34 1 0.000000237 -0.000002379 0.000000815 35 1 -0.000000092 0.000001927 -0.000002261 36 1 -0.000000012 0.000001434 -0.000002686 37 1 0.000000138 0.000000682 -0.000003799 38 1 -0.000000272 0.000001409 0.000001681 39 1 -0.000000344 0.000002672 0.000000604 40 1 0.000000217 -0.000001485 -0.000000757 41 1 -0.000000412 0.000003199 0.000000506 42 1 0.000000152 -0.000002919 0.000003189 43 1 0.000000516 -0.000003460 -0.000001848 44 1 -0.000000444 0.000001002 0.000005640 45 1 0.000000372 -0.000002311 -0.000001472 46 1 -0.000000192 0.000001856 -0.000000618 47 1 0.000000154 -0.000001049 -0.000001002 48 1 -0.000000382 0.000003148 -0.000000134 ------------------------------------------------------------------- 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 0.000000213 RMS 0.000000028 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 41 DE= -9.09D-12 DEPred=-5.77D-12 R= 1.58D+00 Trust test= 1.58D+00 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00036 0.00193 0.00299 0.00368 0.00472 Eigenvalues --- 0.00560 0.00997 0.01237 0.01401 0.01510 Eigenvalues --- 0.01805 0.01909 0.01957 0.02061 0.02073 Eigenvalues --- 0.02136 0.02149 0.02167 0.02168 0.02185 Eigenvalues --- 0.02188 0.02206 0.02213 0.02220 0.02237 Eigenvalues --- 0.02246 0.02269 0.02276 0.02288 0.02485 Eigenvalues --- 0.02514 0.02524 0.02895 0.03891 0.04664 Eigenvalues --- 0.04845 0.04951 0.05468 0.05530 0.05613 Eigenvalues --- 0.05701 0.05892 0.06346 0.06534 0.07126 Eigenvalues --- 0.07465 0.08171 0.08991 0.09326 0.12353 Eigenvalues --- 0.13941 0.14821 0.15197 0.15972 0.15992 Eigenvalues --- 0.15999 0.16002 0.16003 0.16015 0.16019 Eigenvalues --- 0.16025 0.16099 0.16579 0.16693 0.17040 Eigenvalues --- 0.17745 0.18659 0.19744 0.21290 0.21977 Eigenvalues --- 0.22541 0.22746 0.23190 0.23622 0.23992 Eigenvalues --- 0.24341 0.24636 0.24774 0.24984 0.25036 Eigenvalues --- 0.25047 0.25593 0.25928 0.26585 0.27605 Eigenvalues --- 0.28186 0.28649 0.29385 0.30707 0.31703 Eigenvalues --- 0.32047 0.33003 0.33988 0.34451 0.34478 Eigenvalues --- 0.34534 0.34583 0.34810 0.35144 0.35225 Eigenvalues --- 0.35406 0.35417 0.35463 0.35524 0.35534 Eigenvalues --- 0.35606 0.35645 0.35889 0.36062 0.36343 Eigenvalues --- 0.37260 0.41321 0.42000 0.42674 0.42916 Eigenvalues --- 0.43093 0.44265 0.45224 0.46013 0.46464 Eigenvalues --- 0.46611 0.46936 0.47571 0.47697 0.48073 Eigenvalues --- 0.48878 0.49392 0.50199 0.51955 0.53281 Eigenvalues --- 0.53522 0.55105 0.56757 0.57700 0.61711 Eigenvalues --- 0.62832 0.66113 1.26929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.31970621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40615 0.59385 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 0.00000 -0.00000 2.53086 R5 2.65393 0.00000 -0.00000 0.00000 0.00000 2.65393 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 0.00000 0.00000 2.73656 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 -0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 -0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 -0.00000 0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 -0.00000 -0.00000 2.61654 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 2.62016 0.00000 0.00000 -0.00000 0.00000 2.62016 R35 2.04740 -0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61853 -0.00000 -0.00000 -0.00000 -0.00000 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 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04207 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 -0.00000 -0.00000 -0.00000 -0.00000 2.64785 R50 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D115 3.14041 0.00000 0.00000 -0.00000 -0.00000 3.14041 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D122 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 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 0.000012 0.000004 NO Predicted change in Energy=-3.260547D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701778 2.561315 2 9 0 -3.564247 -1.135654 1.728426 3 9 0 -6.998803 -1.092803 -1.443556 4 8 0 -0.864750 0.296274 -1.249961 5 7 0 -2.135515 2.031954 0.742236 6 7 0 1.550924 -1.020045 0.227144 7 7 0 -1.833458 2.739978 -0.366256 8 7 0 -3.515243 3.729883 0.759057 9 7 0 8.659189 0.911978 -1.677953 10 6 0 -1.554880 -0.207057 -0.135186 11 6 0 -0.884130 -1.560264 0.255158 12 6 0 -1.433968 0.798780 1.032363 13 6 0 -3.029925 -0.450650 -0.476126 14 6 0 -0.801609 -2.504709 -0.945165 15 6 0 0.479665 -1.381927 0.865320 16 6 0 -3.962320 -0.898756 0.460007 17 6 0 -3.507817 -0.232456 -1.769783 18 6 0 2.650896 -0.965761 1.052945 19 6 0 -5.297009 -1.122078 0.166936 20 6 0 -4.838943 -0.442698 -2.115107 21 6 0 -3.139748 2.632607 1.396889 22 6 0 2.402110 -1.304623 2.359956 23 6 0 -5.712465 -0.884498 -1.134374 24 6 0 3.947694 -0.566702 0.488189 25 6 0 -2.690733 3.745943 -0.313024 26 6 0 5.110918 -0.519180 1.271034 27 6 0 4.033281 -0.222370 -0.868539 28 6 0 6.322942 -0.139943 0.719961 29 6 0 5.240448 0.158391 -1.431423 30 6 0 6.394707 0.201819 -0.638256 31 6 0 7.643019 0.593323 -1.211442 32 1 0 -1.525467 -2.012167 1.018084 33 1 0 -0.376777 1.029775 1.186559 34 1 0 -1.850127 0.392417 1.954137 35 1 0 -0.146596 -2.087139 -1.711246 36 1 0 -1.792582 -2.665235 -1.377415 37 1 0 -0.401454 -3.472657 -0.632670 38 1 0 -1.066349 1.250166 -1.305905 39 1 0 -2.801649 0.105023 -2.520015 40 1 0 -5.984064 -1.468834 0.929535 41 1 0 -5.197503 -0.270198 -3.123571 42 1 0 -3.552456 2.246644 2.318686 43 1 0 3.084733 -1.344370 3.196727 44 1 0 -2.712102 4.513924 -1.074153 45 1 0 5.076426 -0.781584 2.323155 46 1 0 3.134881 -0.257823 -1.474217 47 1 0 7.216265 -0.107076 1.334352 48 1 0 5.295619 0.422973 -2.482057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430784 0.000000 3 F 8.744291 4.675413 0.000000 4 O 4.596444 4.267140 6.292346 0.000000 5 N 5.057597 3.612144 6.180078 2.931941 0.000000 6 N 2.560016 5.332184 8.711737 3.122501 4.813507 7 N 5.914141 4.733270 6.521623 2.773269 1.349552 8 N 7.137803 4.961404 6.343895 4.780265 2.187897 9 N 9.346089 12.853350 15.787552 9.553413 11.119231 10 C 3.849729 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835002 12 C 3.655501 2.960510 6.377746 2.405311 1.448123 13 C 5.008344 2.369553 4.135248 2.417581 2.906493 14 C 3.917826 4.081001 6.375507 2.818225 5.020751 15 C 1.747025 4.142321 7.832112 3.016326 4.302197 16 C 5.222228 1.350359 3.589072 3.734571 3.464958 17 C 6.249094 3.613366 3.610208 2.745099 3.649796 18 C 2.535378 6.254049 9.968216 4.388151 5.656197 19 C 6.530108 2.332573 2.343213 4.864590 4.502658 20 C 7.395733 4.108258 2.353425 4.133856 4.647240 21 C 5.939474 3.806561 6.069523 4.199986 1.340835 22 C 1.710515 6.002066 10.143409 5.125110 5.860018 23 C 7.489785 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634864 11.128083 5.188980 6.619893 25 C 7.055640 5.362885 6.576552 4.014010 2.087965 26 C 4.698510 8.709060 12.423501 6.536742 7.700565 27 C 4.972799 8.080887 11.081298 4.940160 6.762441 28 C 6.072993 9.988240 13.529879 7.465507 8.732876 29 C 6.289768 9.443614 12.303044 6.109450 7.914535 30 C 6.761451 10.323312 13.480009 7.285796 8.832884 31 C 8.185782 11.714734 14.740415 8.513040 10.075030 32 H 2.767354 2.330125 6.071434 3.302950 4.099167 33 H 3.259178 3.891357 7.434653 2.590902 2.072425 34 H 3.393809 2.307413 6.345003 3.353574 2.058697 35 H 4.382715 4.941356 6.929148 2.531638 5.190598 36 H 4.786383 3.889044 5.438902 3.106067 5.164698 37 H 3.829454 4.586896 7.060188 3.847146 5.932797 38 H 5.193318 4.597694 6.379848 0.976566 2.439096 39 H 6.457763 4.491112 4.495514 2.324046 3.846957 40 H 6.933417 2.569971 2.608191 5.837224 5.205951 41 H 8.351462 5.192148 2.596884 4.754372 5.442439 42 H 5.845077 3.433436 6.097842 4.874725 2.130494 43 H 2.445364 6.812371 11.102847 6.169535 6.683942 44 H 7.990098 6.363829 7.067365 4.607839 3.129200 45 H 4.429053 8.668350 12.652909 7.016160 7.901101 46 H 4.904637 7.477019 10.168072 4.044053 6.158963 47 H 6.771538 10.836637 14.517458 8.493772 9.611547 48 H 7.113904 9.932507 12.430964 6.283650 8.258731 6 7 8 9 10 6 N 0.000000 7 N 5.093519 0.000000 8 N 6.964969 2.252696 0.000000 9 N 7.608518 10.731160 12.731708 0.000000 10 C 3.230828 2.969177 4.488005 10.390360 0.000000 11 C 2.494415 4.447411 5.929783 10.046086 1.559951 12 C 3.586932 2.425691 3.605241 10.451338 1.545800 13 C 4.669365 3.409357 4.386123 11.829477 1.533406 14 C 3.018765 5.376485 7.009873 10.085506 2.550037 15 C 1.298392 4.884406 6.488542 8.867630 2.553567 16 C 5.519492 4.295946 4.659787 12.928732 2.574581 17 C 5.495350 3.689001 4.700556 12.221056 2.546864 18 C 1.376529 5.987993 7.756075 6.861727 4.435745 19 C 6.848957 5.214974 5.202579 14.223799 3.864203 20 C 6.830071 4.713899 5.236739 13.572982 3.841964 21 C 6.059090 2.196953 1.323571 12.313819 3.594822 22 C 2.313956 6.459959 7.932477 7.769753 4.805014 23 C 7.391138 5.364096 5.450265 14.493697 4.329297 24 C 2.453197 6.714606 8.615651 5.392295 5.549439 25 C 6.402974 1.322769 1.352565 11.777738 4.116794 26 C 3.743546 7.843927 9.629502 4.830628 6.819659 27 C 2.828233 6.591390 8.674651 4.831245 5.636096 28 C 4.877459 8.717837 10.571990 3.509213 7.924384 29 C 4.213329 7.605217 9.706486 3.509482 6.927501 30 C 5.069921 8.615042 10.611636 2.590980 7.975976 31 C 6.464217 9.753260 11.757026 1.162659 9.295175 32 H 3.327773 4.959248 6.082553 10.933731 2.142270 33 H 2.972923 2.730925 4.162128 9.479873 2.159789 34 H 4.067518 3.300840 3.916569 11.131386 2.193584 35 H 2.788838 5.287302 7.161559 9.302563 2.828770 36 H 4.057128 5.499131 6.959139 11.051077 2.764467 37 H 3.250595 6.381101 7.969264 10.119926 3.498861 38 H 3.788695 1.921181 4.050944 9.738526 1.932031 39 H 5.268543 3.538228 4.939751 11.520029 2.709102 40 H 7.580951 6.051504 5.757674 15.062939 4.726879 41 H 7.571712 5.289683 5.822839 13.981963 4.712020 42 H 6.410170 3.226026 2.152633 12.918155 4.004053 43 H 3.358003 7.318835 8.674673 7.741329 5.824185 44 H 7.105742 2.102383 2.149514 11.943402 4.950603 45 H 4.108441 8.208583 9.829369 5.631448 7.095614 46 H 2.446330 5.907520 8.069291 5.650480 4.877442 47 H 5.844272 9.638219 11.411331 3.492060 8.893960 48 H 4.841984 7.789022 9.953479 3.492752 7.268705 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066683 0.000000 15 C 1.504672 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813618 4.486531 17 C 3.570322 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449735 5.905516 4.275581 2.218702 19 C 4.435459 4.400198 2.450309 4.832914 5.824536 20 C 4.744224 4.800176 2.441080 4.681957 6.168686 21 C 4.896073 2.530906 3.609255 6.110984 5.431316 22 C 3.910869 4.571904 6.187054 4.756874 2.436331 23 C 5.069544 5.082687 2.795985 5.174687 6.526000 24 C 4.938420 5.578796 7.044895 5.325998 3.582464 25 C 5.634046 3.474952 4.213437 6.560415 6.142879 26 C 6.168992 6.680533 8.326499 6.619051 4.728366 27 C 5.218580 5.877668 7.077780 5.347064 4.120561 28 C 7.360383 7.819748 9.434155 7.689212 5.975579 29 C 6.580941 7.143400 8.347610 6.620800 5.505693 30 C 7.542187 8.027172 9.448581 7.694572 6.305292 31 C 8.916340 9.352463 10.749060 8.998913 7.715451 32 H 1.094343 2.812472 2.633324 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149374 2.579339 34 H 2.762724 1.089948 2.829994 4.230683 3.124380 35 H 2.165248 4.184883 3.537966 1.091002 2.743760 36 H 2.170609 4.234977 2.692160 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781442 3.745969 39 H 3.761868 3.869268 2.130343 3.645684 4.943534 40 H 5.145141 5.084881 3.426299 5.607618 6.464632 41 H 5.628967 5.707774 3.426356 5.390953 7.026907 42 H 5.086320 2.870353 3.919108 6.387114 5.615763 43 H 4.944826 5.449424 7.188715 5.797008 3.496176 44 H 6.481073 4.457951 5.010553 7.275151 6.979253 45 H 6.356978 6.822677 8.582448 6.942792 4.859620 46 H 4.565034 5.317305 6.248056 4.563370 3.713114 47 H 8.300169 8.702776 10.410585 8.673588 6.872191 48 H 7.043782 7.601297 8.608231 6.936104 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640081 6.814343 0.000000 19 C 1.384615 2.782718 7.998664 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744983 4.286242 6.826280 4.501579 4.967784 22 C 6.654360 7.289138 1.372954 8.007440 8.555815 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917031 7.797102 1.469654 9.266940 9.165017 25 C 4.877268 4.314792 7.252518 5.542623 5.040538 26 C 9.117318 9.143925 2.509723 10.483676 10.510545 27 C 8.133397 7.594767 2.481071 9.430588 8.962078 28 C 10.316491 10.141558 3.778462 11.674489 11.520285 29 C 9.454417 8.763525 3.760529 10.734633 10.120418 30 C 10.473082 9.976418 4.270775 11.793950 11.348629 31 C 11.819641 11.195302 5.699077 13.125808 12.557441 32 H 2.736674 3.856072 4.305599 3.967523 4.822785 33 H 4.135605 4.487382 3.628611 5.466149 5.742831 34 H 2.891524 4.123832 4.787066 4.167587 5.117538 35 H 4.548224 3.839411 4.089523 5.566477 4.988528 36 H 3.347287 3.002398 5.342223 4.128845 3.842419 37 H 4.527546 4.630488 4.294492 5.489176 5.574010 38 H 4.015340 2.893806 4.928733 5.069052 4.213438 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650482 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676441 4.781580 7.099522 4.361396 5.342858 43 H 7.572922 8.328522 2.219766 8.915303 9.581922 44 H 5.763141 4.862631 7.956961 6.323493 5.493190 45 H 9.229516 9.525907 2.744185 10.600630 10.868650 46 H 7.383920 6.649319 2.668700 8.633487 8.001675 47 H 11.240640 11.165003 4.653936 12.608533 12.543502 48 H 9.803679 8.856489 4.628107 11.027606 10.178083 21 22 23 24 25 21 C 0.000000 22 C 6.865965 0.000000 23 C 5.039463 8.844952 0.000000 24 C 7.828994 2.537099 9.800632 0.000000 25 C 2.089243 7.654416 5.589854 7.956731 0.000000 26 C 8.833068 3.023295 11.093469 1.402923 9.031405 27 C 8.045831 3.775602 9.771828 1.402355 7.827417 28 C 9.883713 4.406698 12.200161 2.424385 9.869828 29 C 9.184159 4.956927 11.006459 2.425259 8.776387 30 C 10.047705 5.215311 12.165929 2.801316 9.757654 31 C 11.279633 6.619985 13.437218 4.229636 10.841245 32 H 4.931868 4.210356 4.841040 5.685565 6.023747 33 H 3.201143 3.814248 6.125417 4.662350 3.870492 34 H 2.644258 4.596319 5.107550 6.056702 4.134341 35 H 6.394956 4.866511 5.723462 4.890037 6.515559 36 H 6.130151 5.780541 4.312258 6.390234 6.560702 37 H 6.992254 4.638551 5.929343 5.349392 7.579654 38 H 3.676305 5.656474 5.115917 5.626759 3.139003 39 H 4.673877 7.271887 3.372240 7.419848 4.259039 40 H 5.013020 8.508877 2.162160 9.982408 6.291573 41 H 5.752842 9.428320 2.144633 9.837040 5.505675 42 H 1.081205 6.933257 5.137442 8.216926 3.149026 43 H 7.602626 1.080619 9.816343 2.947142 8.460829 44 H 3.135009 8.473709 6.176468 8.520948 1.081465 45 H 8.945400 2.725232 11.329839 2.165019 9.368921 46 H 7.481230 4.041488 8.876021 2.146418 7.163539 47 H 10.712459 5.065774 13.185258 3.407462 10.756775 48 H 9.543800 5.899328 11.167078 3.408624 8.917883 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074133 7.515917 8.388942 33 H 5.702736 5.023933 6.817052 6.258303 7.061760 34 H 7.053636 6.554384 8.282853 7.860855 8.644889 35 H 6.244514 4.653911 7.180339 5.843026 7.012794 36 H 7.699230 6.337761 8.754302 7.578871 8.706207 37 H 6.537076 5.503351 7.625883 6.756742 7.725905 38 H 6.923137 5.325962 7.787051 6.401829 7.563871 39 H 8.796045 7.039235 9.685846 8.115615 9.387404 40 H 11.140785 10.253484 12.380318 11.584975 12.589004 41 H 11.208840 9.502359 12.145384 10.582905 11.865029 42 H 9.154310 8.590566 10.284707 9.784645 10.576902 43 H 2.914560 4.322616 4.251002 5.322140 5.296576 44 H 9.593314 8.244691 10.320336 9.074214 10.085545 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382006 3.255961 0.000000 34 H 10.009049 2.600697 1.779371 0.000000 35 H 8.253047 3.058782 4.262090 4.741861 0.000000 36 H 9.983802 2.497251 4.715036 4.522365 1.776205 37 H 9.032204 2.474152 4.856140 4.871244 1.774243 38 H 8.734612 4.031691 2.595469 3.460912 3.485377 39 H 10.537641 4.316165 4.524805 4.583233 3.536805 40 H 13.947533 4.492454 6.144166 4.647957 6.436774 41 H 13.010800 5.802724 6.595949 6.117769 5.550459 42 H 11.854700 4.892619 3.584329 2.543418 6.828024 43 H 6.630579 5.142604 4.653965 5.377108 5.922955 44 H 11.073323 6.955244 4.764856 5.186555 7.110678 45 H 4.579426 6.841237 5.857499 7.035026 6.727616 46 H 4.595302 5.568494 4.590140 6.084959 3.764396 47 H 2.674648 8.952501 7.679099 9.101268 8.210240 48 H 2.674653 8.044135 6.782553 8.410852 6.042559 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982825 4.816678 0.000000 39 H 3.161974 4.703488 2.407630 0.000000 40 H 4.931726 6.133623 6.047650 4.950171 0.000000 41 H 4.514283 6.281911 4.762546 2.499037 4.299195 42 H 6.394128 7.165871 4.506812 5.344462 4.652659 43 H 6.815839 5.598874 6.651074 8.332549 9.348729 44 H 7.244156 8.325831 3.662557 4.640791 7.107313 45 H 8.026557 6.781294 7.418340 9.290125 11.169106 46 H 5.484970 4.852734 4.466844 6.038853 9.507878 47 H 9.749727 8.557216 8.798565 10.735908 13.276556 48 H 7.810240 7.145124 6.522439 8.103596 11.935206 41 42 43 44 45 41 H 0.000000 42 H 6.217623 0.000000 43 H 10.473559 7.597276 0.000000 44 H 5.767595 4.166306 9.282419 0.000000 45 H 11.639671 9.144823 2.246486 10.012256 0.000000 46 H 8.494065 8.085724 4.795916 7.557568 4.296970 47 H 13.190956 11.066808 4.697754 11.212805 2.451857 48 H 10.535541 10.230412 6.345085 9.101739 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760237 0.0623324 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4215491039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2821 2640. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000478 -0.000002891 -0.000001917 2 9 0.000000316 -0.000002235 -0.000000674 3 9 -0.000000120 0.000001162 -0.000000183 4 8 -0.000000201 0.000001338 0.000000570 5 7 -0.000000091 -0.000000968 0.000002724 6 7 0.000000067 -0.000000167 -0.000001300 7 7 -0.000000221 0.000000271 0.000003473 8 7 -0.000000151 -0.000001177 0.000004895 9 7 -0.000000306 0.000002462 -0.000000028 10 6 -0.000000003 0.000000059 0.000000083 11 6 0.000000163 -0.000000403 -0.000001557 12 6 0.000000099 -0.000001301 0.000001209 13 6 -0.000000034 0.000000308 0.000000009 14 6 0.000000029 0.000001007 -0.000002648 15 6 0.000000197 -0.000000950 -0.000001540 16 6 0.000000123 -0.000000800 -0.000000426 17 6 -0.000000239 0.000001769 0.000000319 18 6 0.000000207 -0.000001054 -0.000001334 19 6 0.000000068 -0.000000564 -0.000000475 20 6 -0.000000242 0.000002070 0.000000268 21 6 -0.000000015 -0.000001820 0.000003552 22 6 0.000000399 -0.000002547 -0.000001694 23 6 -0.000000110 0.000000876 -0.000000094 24 6 0.000000103 -0.000000311 -0.000001093 25 6 -0.000000265 0.000000143 0.000004731 26 6 0.000000202 -0.000001133 -0.000001170 27 6 -0.000000110 0.000001238 -0.000000688 28 6 0.000000108 -0.000000418 -0.000000919 29 6 -0.000000229 0.000001970 -0.000000434 30 6 -0.000000102 0.000001132 -0.000000527 31 6 -0.000000181 0.000001889 -0.000000277 32 1 0.000000274 -0.000001285 -0.000001973 33 1 0.000000095 -0.000001405 0.000001336 34 1 0.000000236 -0.000002365 0.000000790 35 1 -0.000000102 0.000001918 -0.000002249 36 1 -0.000000013 0.000001429 -0.000002692 37 1 0.000000142 0.000000669 -0.000003801 38 1 -0.000000263 0.000001403 0.000001687 39 1 -0.000000357 0.000002668 0.000000618 40 1 0.000000225 -0.000001482 -0.000000750 41 1 -0.000000413 0.000003195 0.000000507 42 1 0.000000174 -0.000002899 0.000003130 43 1 0.000000532 -0.000003466 -0.000001852 44 1 -0.000000454 0.000001038 0.000005616 45 1 0.000000346 -0.000002347 -0.000001476 46 1 -0.000000184 0.000001876 -0.000000620 47 1 0.000000191 -0.000001067 -0.000001000 48 1 -0.000000370 0.000003166 -0.000000127 ------------------------------------------------------------------- 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 0.000000051 RMS 0.000000012 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 42 DE= -2.05D-11 DEPred=-3.26D-12 R= 6.28D+00 Trust test= 6.28D+00 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00039 0.00200 0.00296 0.00369 0.00470 Eigenvalues --- 0.00556 0.00998 0.01239 0.01402 0.01512 Eigenvalues --- 0.01804 0.01909 0.01960 0.02062 0.02073 Eigenvalues --- 0.02136 0.02148 0.02162 0.02170 0.02184 Eigenvalues --- 0.02191 0.02205 0.02213 0.02220 0.02237 Eigenvalues --- 0.02246 0.02269 0.02276 0.02288 0.02486 Eigenvalues --- 0.02516 0.02525 0.02896 0.03889 0.04688 Eigenvalues --- 0.04848 0.04953 0.05497 0.05531 0.05614 Eigenvalues --- 0.05701 0.05858 0.06359 0.06539 0.07105 Eigenvalues --- 0.07404 0.08170 0.08928 0.09303 0.12319 Eigenvalues --- 0.13723 0.14765 0.15178 0.15964 0.15982 Eigenvalues --- 0.15999 0.16002 0.16004 0.16013 0.16021 Eigenvalues --- 0.16024 0.16107 0.16579 0.16680 0.17027 Eigenvalues --- 0.17812 0.18678 0.19486 0.21335 0.21950 Eigenvalues --- 0.22530 0.22749 0.23161 0.23608 0.24015 Eigenvalues --- 0.24337 0.24640 0.24770 0.24983 0.25038 Eigenvalues --- 0.25062 0.25607 0.25895 0.26570 0.27634 Eigenvalues --- 0.28150 0.28589 0.29359 0.30793 0.31634 Eigenvalues --- 0.32011 0.33017 0.33884 0.34452 0.34478 Eigenvalues --- 0.34533 0.34608 0.34804 0.35124 0.35203 Eigenvalues --- 0.35406 0.35417 0.35458 0.35521 0.35541 Eigenvalues --- 0.35605 0.35642 0.35881 0.36074 0.36300 Eigenvalues --- 0.37213 0.41273 0.41965 0.42638 0.42903 Eigenvalues --- 0.43140 0.44227 0.45191 0.46084 0.46438 Eigenvalues --- 0.46575 0.46931 0.47561 0.47695 0.48060 Eigenvalues --- 0.48868 0.49405 0.50219 0.51987 0.53095 Eigenvalues --- 0.53535 0.55285 0.56526 0.57499 0.61648 Eigenvalues --- 0.62832 0.65631 1.26874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.48500035D-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: 0.76806 0.23194 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 -0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 -0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 -0.00000 -0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 0.00000 -0.00000 0.00000 -0.00000 2.55028 R8 2.73656 0.00000 -0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 -0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 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-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 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D101 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D102 0.00215 0.00000 0.00000 -0.00000 0.00000 0.00215 D103 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D104 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D105 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D106 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D107 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D108 -3.14059 0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D109 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D111 3.13963 -0.00000 -0.00000 -0.00000 -0.00000 3.13963 D112 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D113 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D114 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 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 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.336506D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701765 2.561319 2 9 0 -3.564249 -1.135658 1.728423 3 9 0 -6.998799 -1.092810 -1.443565 4 8 0 -0.864750 0.296280 -1.249956 5 7 0 -2.135522 2.031955 0.742240 6 7 0 1.550925 -1.020042 0.227145 7 7 0 -1.833464 2.739982 -0.366250 8 7 0 -3.515254 3.729880 0.759059 9 7 0 8.659194 0.911960 -1.677960 10 6 0 -1.554881 -0.207053 -0.135183 11 6 0 -0.884128 -1.560260 0.255161 12 6 0 -1.433973 0.798782 1.032367 13 6 0 -3.029924 -0.450650 -0.476127 14 6 0 -0.801606 -2.504705 -0.945162 15 6 0 0.479666 -1.381920 0.865322 16 6 0 -3.962320 -0.898759 0.460004 17 6 0 -3.507814 -0.232454 -1.769784 18 6 0 2.650897 -0.965756 1.052945 19 6 0 -5.297008 -1.122084 0.166931 20 6 0 -4.838940 -0.442698 -2.115111 21 6 0 -3.139760 2.632604 1.396890 22 6 0 2.402112 -1.304612 2.359958 23 6 0 -5.712462 -0.884503 -1.134380 24 6 0 3.947697 -0.566701 0.488188 25 6 0 -2.690741 3.745944 -0.313019 26 6 0 5.110921 -0.519183 1.271032 27 6 0 4.033282 -0.222369 -0.868540 28 6 0 6.322946 -0.139951 0.719957 29 6 0 5.240450 0.158386 -1.431426 30 6 0 6.394710 0.201811 -0.638260 31 6 0 7.643023 0.593310 -1.211448 32 1 0 -1.525465 -2.012164 1.018087 33 1 0 -0.376783 1.029779 1.186566 34 1 0 -1.850133 0.392417 1.954140 35 1 0 -0.146595 -2.087134 -1.711243 36 1 0 -1.792579 -2.665233 -1.377412 37 1 0 -0.401449 -3.472652 -0.632668 38 1 0 -1.066350 1.250171 -1.305899 39 1 0 -2.801646 0.105028 -2.520014 40 1 0 -5.984064 -1.468842 0.929528 41 1 0 -5.197498 -0.270198 -3.123574 42 1 0 -3.552469 2.246638 2.318685 43 1 0 3.084734 -1.344356 3.196729 44 1 0 -2.712109 4.513926 -1.074146 45 1 0 5.076429 -0.781588 2.323152 46 1 0 3.134882 -0.257820 -1.474217 47 1 0 7.216270 -0.107087 1.334347 48 1 0 5.295621 0.422969 -2.482060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430786 0.000000 3 F 8.744293 4.675413 0.000000 4 O 4.596440 4.267140 6.292346 0.000000 5 N 5.057593 3.612145 6.180078 2.931941 0.000000 6 N 2.560016 5.332186 8.711736 3.122501 4.813513 7 N 5.914136 4.733271 6.521625 2.773269 1.349552 8 N 7.137799 4.961404 6.343893 4.780265 2.187897 9 N 9.346088 12.853356 15.787552 9.553416 11.119247 10 C 3.849727 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835002 12 C 3.655498 2.960511 6.377746 2.405311 1.448123 13 C 5.008344 2.369553 4.135248 2.417581 2.906493 14 C 3.917828 4.080998 6.375504 2.818227 5.020751 15 C 1.747025 4.142323 7.832113 3.016324 4.302198 16 C 5.222230 1.350359 3.589072 3.734571 3.464958 17 C 6.249094 3.613366 3.610208 2.745099 3.649794 18 C 2.535378 6.254053 9.968217 4.388150 5.656202 19 C 6.530110 2.332573 2.343213 4.864590 4.502658 20 C 7.395734 4.108258 2.353425 4.133856 4.647239 21 C 5.939471 3.806560 6.069520 4.199985 1.340835 22 C 1.710515 6.002070 10.143410 5.125107 5.860018 23 C 7.489787 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634869 11.128083 5.188981 6.619902 25 C 7.055635 5.362886 6.576552 4.014010 2.087965 26 C 4.698510 8.709066 12.423502 6.536743 7.700576 27 C 4.972799 8.080890 11.081297 4.940161 6.762451 28 C 6.072993 9.988246 13.529880 7.465509 8.732889 29 C 6.289768 9.443618 12.303043 6.109452 7.914547 30 C 6.761451 10.323317 13.480009 7.285798 8.832897 31 C 8.185782 11.714739 14.740415 8.513043 10.075045 32 H 2.767354 2.330125 6.071436 3.302950 4.099166 33 H 3.259173 3.891358 7.434653 2.590902 2.072425 34 H 3.393807 2.307413 6.345003 3.353573 2.058697 35 H 4.382717 4.941354 6.929144 2.531639 5.190598 36 H 4.786385 3.889039 5.438899 3.106070 5.164698 37 H 3.829457 4.586894 7.060186 3.847147 5.932797 38 H 5.193313 4.597694 6.379849 0.976566 2.439096 39 H 6.457762 4.491111 4.495514 2.324046 3.846956 40 H 6.933420 2.569971 2.608191 5.837224 5.205952 41 H 8.351462 5.192148 2.596884 4.754372 5.442437 42 H 5.845076 3.433434 6.097838 4.874724 2.130494 43 H 2.445364 6.812375 11.102849 6.169532 6.683942 44 H 7.990093 6.363830 7.067366 4.607840 3.129200 45 H 4.429052 8.668356 12.652911 7.016160 7.901111 46 H 4.904637 7.477022 10.168069 4.044054 6.158970 47 H 6.771537 10.836643 14.517459 8.493774 9.611561 48 H 7.113904 9.932511 12.430962 6.283653 8.258743 6 7 8 9 10 6 N 0.000000 7 N 5.093523 0.000000 8 N 6.964974 2.252696 0.000000 9 N 7.608518 10.731175 12.731730 0.000000 10 C 3.230830 2.969178 4.488004 10.390365 0.000000 11 C 2.494415 4.447411 5.929783 10.046086 1.559951 12 C 3.586938 2.425691 3.605241 10.451350 1.545800 13 C 4.669366 3.409358 4.386121 11.829480 1.533406 14 C 3.018763 5.376486 7.009872 10.085501 2.550037 15 C 1.298392 4.884405 6.488543 8.867630 2.553567 16 C 5.519493 4.295947 4.659786 12.928736 2.574581 17 C 5.495349 3.689002 4.700553 12.221056 2.546864 18 C 1.376529 5.987996 7.756081 6.861727 4.435747 19 C 6.848958 5.214976 5.202578 14.223802 3.864203 20 C 6.830070 4.713900 5.236736 13.572981 3.841964 21 C 6.059096 2.196953 1.323571 12.313839 3.594821 22 C 2.313956 6.459957 7.932479 7.769753 4.805014 23 C 7.391137 5.364097 5.450262 14.493697 4.329297 24 C 2.453197 6.714613 8.615661 5.392295 5.549441 25 C 6.402978 1.322769 1.352565 11.777757 4.116794 26 C 3.743545 7.843936 9.629515 4.830628 6.819662 27 C 2.828233 6.591398 8.674662 4.831245 5.636099 28 C 4.877459 8.717848 10.572006 3.509213 7.924388 29 C 4.213329 7.605228 9.706501 3.509482 6.927504 30 C 5.069921 8.615053 10.611653 2.590980 7.975980 31 C 6.464217 9.753274 11.757046 1.162659 9.295179 32 H 3.327773 4.959248 6.082551 10.933730 2.142270 33 H 2.972930 2.730924 4.162128 9.479888 2.159789 34 H 4.067524 3.300840 3.916569 11.131399 2.193584 35 H 2.788837 5.287304 7.161558 9.302559 2.828770 36 H 4.057126 5.499133 6.959137 11.051073 2.764467 37 H 3.250591 6.381102 7.969263 10.119917 3.498861 38 H 3.788696 1.921182 4.050943 9.738533 1.932031 39 H 5.268542 3.538228 4.939748 11.520028 2.709102 40 H 7.580952 6.051506 5.757673 15.062942 4.726879 41 H 7.571711 5.289683 5.822835 13.981961 4.712020 42 H 6.410177 3.226026 2.152633 12.918176 4.004051 43 H 3.358003 7.318832 8.674674 7.741328 5.824185 44 H 7.105746 2.102383 2.149514 11.943421 4.950604 45 H 4.108441 8.208590 9.829383 5.631448 7.095617 46 H 2.446330 5.907526 8.069299 5.650480 4.877445 47 H 5.844272 9.638231 11.411349 3.492060 8.893964 48 H 4.841984 7.789033 9.953493 3.492752 7.268709 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901735 3.066682 0.000000 15 C 1.504671 2.906094 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813615 4.486532 17 C 3.570322 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449740 5.905517 4.275579 2.218702 19 C 4.435458 4.400198 2.450309 4.832911 5.824537 20 C 4.744225 4.800175 2.441079 4.681956 6.168686 21 C 4.896072 2.530906 3.609253 6.110983 5.431318 22 C 3.910869 4.571905 6.187055 4.756874 2.436332 23 C 5.069544 5.082687 2.795985 5.174685 6.526000 24 C 4.938420 5.578803 7.044896 5.325996 3.582464 25 C 5.634046 3.474952 4.213437 6.560415 6.142879 26 C 6.168991 6.680542 8.326502 6.619048 4.728366 27 C 5.218580 5.877676 7.077781 5.347062 4.120561 28 C 7.360383 7.819758 9.434158 7.689208 5.975579 29 C 6.580941 7.143410 8.347611 6.620797 5.505693 30 C 7.542187 8.027183 9.448583 7.694568 6.305292 31 C 8.916340 9.352475 10.749063 8.998909 7.715451 32 H 1.094343 2.812471 2.633325 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149375 2.579341 34 H 2.762724 1.089948 2.829994 4.230683 3.124382 35 H 2.165248 4.184884 3.537963 1.091002 2.743760 36 H 2.170609 4.234977 2.692158 1.092994 3.440907 37 H 2.162975 4.699319 4.008227 1.093024 2.718731 38 H 3.220037 2.409644 2.727075 3.781443 3.745968 39 H 3.761869 3.869267 2.130343 3.645685 4.943534 40 H 5.145141 5.084882 3.426299 5.607615 6.464633 41 H 5.628967 5.707774 3.426356 5.390952 7.026906 42 H 5.086319 2.870353 3.919105 6.387112 5.615765 43 H 4.944826 5.449424 7.188716 5.797009 3.496176 44 H 6.481073 4.457951 5.010554 7.275152 6.979253 45 H 6.356978 6.822686 8.582450 6.942788 4.859619 46 H 4.565035 5.317312 6.248056 4.563368 3.713114 47 H 8.300169 8.702787 10.410588 8.673584 6.872191 48 H 7.043782 7.601307 8.608233 6.936101 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640083 6.814342 0.000000 19 C 1.384615 2.782718 7.998666 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286239 6.826287 4.501577 4.967781 22 C 6.654362 7.289137 1.372954 8.007442 8.555815 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917033 7.797102 1.469654 9.266942 9.165016 25 C 4.877269 4.314792 7.252522 5.542624 5.040537 26 C 9.117321 9.143926 2.509723 10.483679 10.510545 27 C 8.133399 7.594766 2.481072 9.430588 8.962076 28 C 10.316494 10.141559 3.778462 11.674492 11.520285 29 C 9.454419 8.763525 3.760529 10.734634 10.120416 30 C 10.473085 9.976418 4.270775 11.793952 11.348629 31 C 11.819645 11.195302 5.699077 13.125811 12.557440 32 H 2.736675 3.856074 4.305599 3.967524 4.822787 33 H 4.135605 4.487382 3.628617 5.466149 5.742830 34 H 2.891524 4.123831 4.787072 4.167587 5.117537 35 H 4.548220 3.839409 4.089522 5.566473 4.988525 36 H 3.347282 3.002399 5.342222 4.128841 3.842418 37 H 4.527544 4.630488 4.294490 5.489173 5.574009 38 H 4.015341 2.893807 4.928732 5.069052 4.213439 39 H 3.351904 1.084164 6.606273 3.866821 2.148143 40 H 2.152417 3.866103 8.650485 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400446 1.084121 42 H 3.676438 4.781576 7.099530 4.361393 5.342853 43 H 7.572925 8.328522 2.219766 8.915306 9.581923 44 H 5.763142 4.862631 7.956964 6.323494 5.493190 45 H 9.229520 9.525907 2.744185 10.600633 10.868651 46 H 7.383921 6.649317 2.668701 8.633486 8.001672 47 H 11.240644 11.165004 4.653936 12.608537 12.543503 48 H 9.803681 8.856488 4.628107 11.027607 10.178081 21 22 23 24 25 21 C 0.000000 22 C 6.865967 0.000000 23 C 5.039461 8.844953 0.000000 24 C 7.829005 2.537099 9.800632 0.000000 25 C 2.089243 7.654415 5.589854 7.956739 0.000000 26 C 8.833082 3.023295 11.093471 1.402923 9.031415 27 C 8.045842 3.775602 9.771828 1.402355 7.827426 28 C 9.883729 4.406698 12.200162 2.424385 9.869841 29 C 9.184173 4.956927 11.006459 2.425259 8.776400 30 C 10.047722 5.215311 12.165929 2.801316 9.757668 31 C 11.279652 6.619985 13.437219 4.229636 10.841261 32 H 4.931866 4.210357 4.841041 5.685565 6.023746 33 H 3.201144 3.814248 6.125417 4.662360 3.870492 34 H 2.644258 4.596323 5.107550 6.056711 4.134341 35 H 6.394956 4.866511 5.723458 4.890035 6.515559 36 H 6.130148 5.780541 4.312255 6.390232 6.560702 37 H 6.992253 4.638552 5.929341 5.349387 7.579654 38 H 3.676305 5.656470 5.115917 5.626760 3.139003 39 H 4.673874 7.271885 3.372240 7.419847 4.259037 40 H 5.013019 8.508880 2.162160 9.982410 6.291574 41 H 5.752838 9.428320 2.144633 9.837039 5.505674 42 H 1.081205 6.933261 5.137438 8.216938 3.149026 43 H 7.602628 1.080619 9.816345 2.947142 8.460828 44 H 3.135009 8.473708 6.176469 8.520955 1.081465 45 H 8.945414 2.725231 11.329841 2.165019 9.368931 46 H 7.481239 4.041488 8.876019 2.146418 7.163546 47 H 10.712477 5.065774 13.185260 3.407462 10.756789 48 H 9.543813 5.899328 11.167077 3.408624 8.917896 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074132 7.515917 8.388942 33 H 5.702747 5.023944 6.817064 6.258315 7.061773 34 H 7.053647 6.554392 8.282864 7.860865 8.644901 35 H 6.244511 4.653909 7.180335 5.843023 7.012791 36 H 7.699227 6.337759 8.754299 7.578868 8.706204 37 H 6.537070 5.503346 7.625876 6.756736 7.725898 38 H 6.923140 5.325965 7.787055 6.401834 7.563876 39 H 8.796044 7.039233 9.685845 8.115613 9.387403 40 H 11.140789 10.253486 12.380322 11.584977 12.589007 41 H 11.208839 9.502356 12.145383 10.582902 11.865027 42 H 9.154326 8.590577 10.284725 9.784659 10.576919 43 H 2.914559 4.322616 4.251001 5.322139 5.296576 44 H 9.593324 8.244700 10.320349 9.074226 10.085559 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382020 3.255959 0.000000 34 H 10.009061 2.600695 1.779371 0.000000 35 H 8.253043 3.058782 4.262093 4.741862 0.000000 36 H 9.983798 2.497251 4.715037 4.522364 1.776205 37 H 9.032196 2.474152 4.856141 4.871244 1.774243 38 H 8.734618 4.031691 2.595468 3.460912 3.485378 39 H 10.537641 4.316167 4.524805 4.583233 3.536804 40 H 13.947536 4.492455 6.144166 4.647957 6.436770 41 H 13.010797 5.802727 6.595949 6.117769 5.550456 42 H 11.854719 4.892616 3.584330 2.543418 6.828022 43 H 6.630578 5.142604 4.653964 5.377111 5.922956 44 H 11.073339 6.955244 4.764856 5.186555 7.110679 45 H 4.579426 6.841236 5.857508 7.035035 6.727613 46 H 4.595302 5.568495 4.590149 6.084966 3.764394 47 H 2.674648 8.952500 7.679111 9.101280 8.210236 48 H 2.674653 8.044135 6.782565 8.410862 6.042556 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982827 4.816679 0.000000 39 H 3.161977 4.703490 2.407630 0.000000 40 H 4.931720 6.133620 6.047651 4.950171 0.000000 41 H 4.514283 6.281911 4.762547 2.499037 4.299195 42 H 6.394123 7.165869 4.506811 5.344458 4.652656 43 H 6.815839 5.598875 6.651070 8.332547 9.348733 44 H 7.244158 8.325832 3.662558 4.640790 7.107314 45 H 8.026554 6.781287 7.418341 9.290124 11.169110 46 H 5.484969 4.852730 4.466846 6.038850 9.507878 47 H 9.749723 8.557208 8.798570 10.735908 13.276561 48 H 7.810237 7.145118 6.522445 8.103595 11.935207 41 42 43 44 45 41 H 0.000000 42 H 6.217618 0.000000 43 H 10.473558 7.597280 0.000000 44 H 5.767595 4.166306 9.282416 0.000000 45 H 11.639671 9.144838 2.246485 10.012264 0.000000 46 H 8.494062 8.085733 4.795916 7.557574 4.296970 47 H 13.190955 11.066828 4.697754 11.212819 2.451857 48 H 10.535538 10.230426 6.345084 9.101752 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760238 0.0623323 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4213628603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2426 915. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2821 2640. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 2 cycles NFock= 2 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000496 -0.000002894 -0.000001958 2 9 0.000000321 -0.000002238 -0.000000655 3 9 -0.000000125 0.000001161 -0.000000183 4 8 -0.000000193 0.000001350 0.000000550 5 7 -0.000000083 -0.000000978 0.000002746 6 7 0.000000112 -0.000000156 -0.000001317 7 7 -0.000000244 0.000000229 0.000003497 8 7 -0.000000182 -0.000001131 0.000004918 9 7 -0.000000296 0.000002481 -0.000000030 10 6 -0.000000028 0.000000012 0.000000127 11 6 0.000000109 -0.000000347 -0.000001576 12 6 0.000000072 -0.000001298 0.000001223 13 6 -0.000000045 0.000000317 -0.000000010 14 6 0.000000038 0.000001007 -0.000002639 15 6 0.000000168 -0.000001008 -0.000001494 16 6 0.000000095 -0.000000794 -0.000000467 17 6 -0.000000203 0.000001754 0.000000359 18 6 0.000000223 -0.000001055 -0.000001285 19 6 0.000000095 -0.000000562 -0.000000451 20 6 -0.000000264 0.000002069 0.000000260 21 6 0.000000069 -0.000001859 0.000003526 22 6 0.000000384 -0.000002566 -0.000001707 23 6 -0.000000104 0.000000888 -0.000000092 24 6 0.000000107 -0.000000310 -0.000001097 25 6 -0.000000266 0.000000170 0.000004687 26 6 0.000000214 -0.000001129 -0.000001178 27 6 -0.000000112 0.000001238 -0.000000705 28 6 0.000000100 -0.000000421 -0.000000901 29 6 -0.000000225 0.000001960 -0.000000434 30 6 -0.000000093 0.000001144 -0.000000528 31 6 -0.000000200 0.000001870 -0.000000268 32 1 0.000000278 -0.000001288 -0.000001982 33 1 0.000000081 -0.000001398 0.000001333 34 1 0.000000250 -0.000002367 0.000000796 35 1 -0.000000097 0.000001920 -0.000002254 36 1 -0.000000011 0.000001433 -0.000002686 37 1 0.000000143 0.000000671 -0.000003800 38 1 -0.000000259 0.000001402 0.000001669 39 1 -0.000000359 0.000002658 0.000000605 40 1 0.000000224 -0.000001476 -0.000000754 41 1 -0.000000415 0.000003195 0.000000498 42 1 0.000000175 -0.000002886 0.000003137 43 1 0.000000509 -0.000003463 -0.000001863 44 1 -0.000000460 0.000001041 0.000005612 45 1 0.000000373 -0.000002330 -0.000001480 46 1 -0.000000186 0.000001869 -0.000000614 47 1 0.000000183 -0.000001056 -0.000000999 48 1 -0.000000371 0.000003170 -0.000000137 ------------------------------------------------------------------- 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 0.000000062 RMS 0.000000017 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 43 Trust test= 0.00D+00 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00028 0.00190 0.00258 0.00388 0.00474 Eigenvalues --- 0.00564 0.01004 0.01242 0.01409 0.01511 Eigenvalues --- 0.01809 0.01914 0.01959 0.02062 0.02073 Eigenvalues --- 0.02136 0.02149 0.02164 0.02170 0.02186 Eigenvalues --- 0.02190 0.02207 0.02213 0.02220 0.02237 Eigenvalues --- 0.02247 0.02269 0.02277 0.02290 0.02485 Eigenvalues --- 0.02522 0.02539 0.02902 0.03911 0.04676 Eigenvalues --- 0.04862 0.04953 0.05523 0.05535 0.05615 Eigenvalues --- 0.05700 0.05918 0.06354 0.06552 0.07112 Eigenvalues --- 0.07425 0.08208 0.09011 0.09345 0.12371 Eigenvalues --- 0.14372 0.14867 0.15173 0.15970 0.15997 Eigenvalues --- 0.16001 0.16002 0.16008 0.16019 0.16022 Eigenvalues --- 0.16048 0.16104 0.16591 0.16688 0.17222 Eigenvalues --- 0.17781 0.18695 0.19702 0.21293 0.22006 Eigenvalues --- 0.22538 0.22766 0.23339 0.23715 0.24087 Eigenvalues --- 0.24353 0.24619 0.24776 0.24984 0.25046 Eigenvalues --- 0.25110 0.25634 0.25974 0.26690 0.27581 Eigenvalues --- 0.28210 0.29108 0.29632 0.30740 0.31933 Eigenvalues --- 0.32380 0.33097 0.33892 0.34454 0.34483 Eigenvalues --- 0.34535 0.34616 0.34800 0.35168 0.35318 Eigenvalues --- 0.35408 0.35421 0.35460 0.35521 0.35559 Eigenvalues --- 0.35623 0.35713 0.35934 0.36089 0.36342 Eigenvalues --- 0.37235 0.41374 0.41968 0.42650 0.42929 Eigenvalues --- 0.43137 0.44264 0.45336 0.46067 0.46481 Eigenvalues --- 0.46882 0.47042 0.47563 0.47694 0.48128 Eigenvalues --- 0.48872 0.49418 0.51224 0.52051 0.53270 Eigenvalues --- 0.53420 0.55019 0.56804 0.57424 0.61908 Eigenvalues --- 0.62804 0.65789 1.27101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.84466969D-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= 2.80115745D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65394 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 -0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 -0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 -0.00000 0.00000 -0.00000 -0.00000 2.61654 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 2.62016 -0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61853 0.00000 0.00000 -0.00000 -0.00000 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 0.00000 0.00000 0.00000 0.00000 2.64785 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69913 0.00000 0.00000 -0.00000 -0.00000 2.69913 A1 1.56373 0.00000 0.00000 0.00000 0.00000 1.56373 A2 1.86931 0.00000 0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 -0.00000 0.00000 0.00000 0.00000 2.09774 A4 1.91096 0.00000 0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 -0.00000 0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 0.00000 0.00000 0.00000 0.00000 1.79351 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 1.90864 0.00000 0.00000 -0.00000 -0.00000 1.90864 A14 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A15 1.94170 -0.00000 0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 -0.00000 0.00000 0.00000 0.00000 1.96967 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A19 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89321 -0.00000 0.00000 0.00000 0.00000 1.89321 A23 1.87753 -0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89622 -0.00000 0.00000 -0.00000 -0.00000 1.89622 A25 1.94583 0.00000 0.00000 0.00000 0.00000 1.94583 A26 1.90580 0.00000 0.00000 0.00000 0.00000 1.90580 A27 2.14683 0.00000 0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 -0.00000 0.00000 0.00000 0.00000 2.10647 A29 2.02988 -0.00000 0.00000 0.00000 0.00000 2.02988 A30 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 0.00000 0.00000 -0.00000 -0.00000 1.92005 A33 1.89954 0.00000 0.00000 -0.00000 -0.00000 1.89954 A34 1.89642 -0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A36 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10891 -0.00000 0.00000 -0.00000 -0.00000 2.10891 A38 2.19141 0.00000 0.00000 0.00000 0.00000 2.19141 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04281 -0.00000 0.00000 0.00000 0.00000 2.04281 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 2.05652 0.00000 0.00000 -0.00000 -0.00000 2.05652 A44 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A45 2.00047 -0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A47 2.20524 0.00000 0.00000 0.00000 0.00000 2.20524 A48 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A50 2.12402 0.00000 0.00000 -0.00000 -0.00000 2.12402 A51 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 A52 2.12154 0.00000 0.00000 0.00000 0.00000 2.12154 A53 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A54 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A55 2.14389 -0.00000 0.00000 0.00000 0.00000 2.14389 A56 2.21243 -0.00000 0.00000 -0.00000 -0.00000 2.21243 A57 1.92232 0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A59 2.25462 -0.00000 0.00000 0.00000 0.00000 2.25462 A60 2.06896 0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A62 2.12941 -0.00000 0.00000 0.00000 0.00000 2.12941 A63 2.12514 0.00000 0.00000 0.00000 0.00000 2.12514 A64 2.08552 -0.00000 0.00000 -0.00000 -0.00000 2.08552 A65 2.07252 -0.00000 0.00000 0.00000 0.00000 2.07252 A66 2.00197 -0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12297 0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15824 0.00000 0.00000 0.00000 0.00000 2.15824 A69 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A70 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A71 2.07160 -0.00000 0.00000 -0.00000 -0.00000 2.07160 A72 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A73 2.07364 0.00000 0.00000 -0.00000 -0.00000 2.07364 A74 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A75 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A76 2.09886 -0.00000 0.00000 -0.00000 -0.00000 2.09886 A77 2.09329 0.00000 0.00000 0.00000 0.00000 2.09329 A78 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A79 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A81 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A82 2.09460 0.00000 0.00000 -0.00000 -0.00000 2.09460 A83 2.09588 0.00000 0.00000 0.00000 0.00000 2.09588 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D2 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D5 -2.81044 0.00000 0.00000 -0.00000 -0.00000 -2.81044 D6 -0.73040 -0.00000 0.00000 -0.00000 -0.00000 -0.73040 D7 1.39089 -0.00000 0.00000 -0.00000 -0.00000 1.39088 D8 3.10531 -0.00000 0.00000 0.00000 0.00000 3.10532 D9 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D10 -0.98487 0.00000 0.00000 0.00000 0.00000 -0.98486 D11 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0.00000 0.00000 0.00028 D104 -3.13970 -0.00000 0.00000 0.00000 0.00000 -3.13970 D105 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D106 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D107 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D108 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D109 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D111 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D112 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D113 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D114 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D115 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 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 0.000158 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.964762D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750569 -1.701805 2.561312 2 9 0 -3.564244 -1.135636 1.728434 3 9 0 -6.998810 -1.092791 -1.443537 4 8 0 -0.864750 0.296256 -1.249972 5 7 0 -2.135499 2.031954 0.742220 6 7 0 1.550920 -1.020050 0.227146 7 7 0 -1.833445 2.739969 -0.366279 8 7 0 -3.515217 3.729890 0.759038 9 7 0 8.659174 0.912026 -1.677938 10 6 0 -1.554878 -0.207065 -0.135191 11 6 0 -0.884133 -1.560273 0.255159 12 6 0 -1.433956 0.798778 1.032351 13 6 0 -3.029925 -0.450653 -0.476125 14 6 0 -0.801616 -2.504723 -0.945161 15 6 0 0.479662 -1.381939 0.865320 16 6 0 -3.962319 -0.898746 0.460015 17 6 0 -3.507820 -0.232467 -1.769782 18 6 0 2.650893 -0.965772 1.052946 19 6 0 -5.297011 -1.122063 0.166951 20 6 0 -4.838949 -0.442704 -2.115100 21 6 0 -3.139724 2.632617 1.396875 22 6 0 2.402109 -1.304647 2.359955 23 6 0 -5.712469 -0.884491 -1.134361 24 6 0 3.947689 -0.566703 0.488194 25 6 0 -2.690714 3.745938 -0.313049 26 6 0 5.110919 -0.519208 1.271032 27 6 0 4.033267 -0.222334 -0.868525 28 6 0 6.322940 -0.139959 0.719961 29 6 0 5.240432 0.158439 -1.431407 30 6 0 6.394696 0.201842 -0.638246 31 6 0 7.643005 0.593360 -1.211429 32 1 0 -1.525472 -2.012170 1.018086 33 1 0 -0.376763 1.029769 1.186541 34 1 0 -1.850112 0.392423 1.954129 35 1 0 -0.146600 -2.087160 -1.711243 36 1 0 -1.792589 -2.665246 -1.377411 37 1 0 -0.401466 -3.472672 -0.632661 38 1 0 -1.066345 1.250148 -1.305922 39 1 0 -2.801653 0.105002 -2.520019 40 1 0 -5.984066 -1.468808 0.929555 41 1 0 -5.197511 -0.270211 -3.123564 42 1 0 -3.552428 2.246662 2.318677 43 1 0 3.084732 -1.344398 3.196725 44 1 0 -2.712084 4.513914 -1.074183 45 1 0 5.076433 -0.781644 2.323144 46 1 0 3.134864 -0.257767 -1.474198 47 1 0 7.216267 -0.107113 1.334347 48 1 0 5.295596 0.423052 -2.482034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430784 0.000000 3 F 8.744289 4.675412 0.000000 4 O 4.596454 4.267140 6.292346 0.000000 5 N 5.057612 3.612140 6.180078 2.931942 0.000000 6 N 2.560016 5.332178 8.711736 3.122499 4.813493 7 N 5.914159 4.733265 6.521620 2.773268 1.349552 8 N 7.137817 4.961399 6.343896 4.780266 2.187897 9 N 9.346089 12.853335 15.787548 9.553400 11.119188 10 C 3.849736 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087693 6.363441 2.390083 3.835002 12 C 3.655515 2.960509 6.377746 2.405311 1.448123 13 C 5.008347 2.369553 4.135248 2.417581 2.906493 14 C 3.917819 4.081008 6.375512 2.818223 5.020751 15 C 1.747024 4.142319 7.832111 3.016329 4.302195 16 C 5.222229 1.350359 3.589072 3.734571 3.464956 17 C 6.249097 3.613366 3.610208 2.745099 3.649798 18 C 2.535378 6.254043 9.968215 4.388153 5.656187 19 C 6.530107 2.332573 2.343213 4.864590 4.502657 20 C 7.395734 4.108258 2.353425 4.133856 4.647242 21 C 5.939487 3.806556 6.069526 4.199987 1.340835 22 C 1.710515 6.002062 10.143407 5.125118 5.860022 23 C 7.489784 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634856 11.128081 5.188978 6.619874 25 C 7.055656 5.362879 6.576549 4.014011 2.087965 26 C 4.698511 8.709055 12.423502 6.536747 7.700561 27 C 4.972799 8.080872 11.081293 4.940142 6.762395 28 C 6.072994 9.988233 13.529879 7.465508 8.732862 29 C 6.289768 9.443598 12.303039 6.109431 7.914484 30 C 6.761451 10.323299 13.480006 7.285786 8.832849 31 C 8.185782 11.714719 14.740411 8.513028 10.074991 32 H 2.767352 2.330128 6.071431 3.302950 4.099168 33 H 3.259198 3.891357 7.434653 2.590901 2.072425 34 H 3.393818 2.307411 6.345005 3.353574 2.058697 35 H 4.382709 4.941363 6.929157 2.531636 5.190597 36 H 4.786378 3.889054 5.438908 3.106062 5.164699 37 H 3.829442 4.586902 7.060191 3.847145 5.932797 38 H 5.193332 4.597692 6.379846 0.976566 2.439097 39 H 6.457767 4.491111 4.495514 2.324046 3.846961 40 H 6.933414 2.569971 2.608191 5.837224 5.205949 41 H 8.351463 5.192148 2.596884 4.754372 5.442441 42 H 5.845087 3.433433 6.097848 4.874726 2.130494 43 H 2.445364 6.812366 11.102844 6.169544 6.683948 44 H 7.990116 6.363823 7.067360 4.607840 3.129200 45 H 4.429054 8.668350 12.652913 7.016173 7.901115 46 H 4.904635 7.477001 10.168065 4.044023 6.158900 47 H 6.771539 10.836631 14.517459 8.493777 9.611542 48 H 7.113904 9.932487 12.430956 6.283623 8.258665 6 7 8 9 10 6 N 0.000000 7 N 5.093508 0.000000 8 N 6.964955 2.252696 0.000000 9 N 7.608517 10.731117 12.731653 0.000000 10 C 3.230823 2.969176 4.488005 10.390346 0.000000 11 C 2.494415 4.447410 5.929783 10.046085 1.559950 12 C 3.586918 2.425691 3.605241 10.451304 1.545800 13 C 4.669362 3.409354 4.386124 11.829466 1.533406 14 C 3.018771 5.376483 7.009874 10.085518 2.550037 15 C 1.298392 4.884406 6.488540 8.867629 2.553567 16 C 5.519488 4.295941 4.659785 12.928721 2.574581 17 C 5.495349 3.689001 4.700560 12.221049 2.546864 18 C 1.376529 5.987988 7.756065 6.861727 4.435743 19 C 6.848955 5.214969 5.202577 14.223790 3.864203 20 C 6.830071 4.713898 5.236744 13.572977 3.841964 21 C 6.059075 2.196953 1.323571 12.313769 3.594823 22 C 2.313956 6.459968 7.932481 7.769754 4.805017 23 C 7.391137 5.364092 5.450266 14.493691 4.329297 24 C 2.453197 6.714590 8.615628 5.392295 5.549432 25 C 6.402962 1.322769 1.352565 11.777688 4.116794 26 C 3.743545 7.843929 9.629496 4.830628 6.819659 27 C 2.828232 6.591343 8.674598 4.831245 5.636078 28 C 4.877459 8.717828 10.571972 3.509213 7.924380 29 C 4.213328 7.605165 9.706426 3.509482 6.927482 30 C 5.069921 8.615008 10.611593 2.590980 7.975964 31 C 6.464217 9.753221 11.756976 1.162659 9.295161 32 H 3.327774 4.959248 6.082553 10.933731 2.142270 33 H 2.972904 2.730926 4.162128 9.479834 2.159789 34 H 4.067502 3.300840 3.916568 11.131352 2.193584 35 H 2.788844 5.287301 7.161560 9.302574 2.828771 36 H 4.057133 5.499127 6.959140 11.051087 2.764466 37 H 3.250605 6.381099 7.969265 10.119949 3.498861 38 H 3.788690 1.921181 4.050945 9.738503 1.932031 39 H 5.268543 3.538230 4.939758 11.520023 2.709102 40 H 7.580948 6.051499 5.757670 15.062930 4.726879 41 H 7.571713 5.289682 5.822845 13.981961 4.712020 42 H 6.410154 3.226026 2.152633 12.918103 4.004054 43 H 3.358003 7.318847 8.674679 7.741330 5.824189 44 H 7.105732 2.102383 2.149514 11.943351 4.950603 45 H 4.108441 8.208604 9.829386 5.631448 7.095622 46 H 2.446329 5.907453 8.069221 5.650480 4.877416 47 H 5.844271 9.638220 11.411324 3.492060 8.893960 48 H 4.841983 7.788951 9.953399 3.492752 7.268680 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066686 0.000000 15 C 1.504672 2.906091 3.870913 2.485992 0.000000 16 C 3.155125 3.098673 1.395172 3.813624 4.486529 17 C 3.570320 3.635427 1.396258 3.628593 4.915797 18 C 3.672370 4.449725 5.905514 4.275583 2.218702 19 C 4.435459 4.400197 2.450309 4.832920 5.824535 20 C 4.744223 4.800177 2.441079 4.681959 6.168686 21 C 4.896073 2.530906 3.609257 6.110985 5.431313 22 C 3.910869 4.571906 6.187055 4.756871 2.436331 23 C 5.069544 5.082687 2.795985 5.174692 6.525999 24 C 4.938420 5.578778 7.044891 5.326004 3.582464 25 C 5.634046 3.474952 4.213436 6.560414 6.142879 26 C 6.168992 6.680528 8.326500 6.619051 4.728366 27 C 5.218580 5.877630 7.077768 5.347080 4.120560 28 C 7.360383 7.819735 9.434153 7.689215 5.975579 29 C 6.580940 7.143360 8.347596 6.620816 5.505692 30 C 7.542187 8.027143 9.448572 7.694582 6.305292 31 C 8.916339 9.352432 10.749050 8.998924 7.715451 32 H 1.094343 2.812474 2.633322 2.149631 2.107390 33 H 2.798788 1.093064 3.463434 4.149372 2.579338 34 H 2.762723 1.089948 2.829995 4.230684 3.124374 35 H 2.165248 4.184881 3.537970 1.091002 2.743760 36 H 2.170609 4.234977 2.692162 1.092994 3.440907 37 H 2.162975 4.699318 4.008229 1.093024 2.718731 38 H 3.220037 2.409645 2.727074 3.781440 3.745973 39 H 3.761866 3.869270 2.130343 3.645681 4.943535 40 H 5.145142 5.084881 3.426299 5.607626 6.464631 41 H 5.628966 5.707776 3.426356 5.390953 7.026907 42 H 5.086321 2.870353 3.919112 6.387117 5.615758 43 H 4.944826 5.449428 7.188716 5.797005 3.496176 44 H 6.481072 4.457951 5.010551 7.275150 6.979255 45 H 6.356979 6.822687 8.582454 6.942786 4.859621 46 H 4.565033 5.317254 6.248038 4.563393 3.713112 47 H 8.300169 8.702770 10.410585 8.673588 6.872191 48 H 7.043781 7.601246 8.608213 6.936126 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640078 6.814343 0.000000 19 C 1.384615 2.782718 7.998661 0.000000 20 C 2.758201 1.391168 8.149101 2.424687 0.000000 21 C 3.744982 4.286248 6.826268 4.501579 4.967789 22 C 6.654358 7.289140 1.372954 8.007437 8.555816 23 C 2.367543 2.385241 8.645041 1.386527 1.385664 24 C 7.917025 7.797101 1.469654 9.266936 9.165016 25 C 4.877264 4.314794 7.252512 5.542618 5.040539 26 C 9.117316 9.143928 2.509723 10.483674 10.510547 27 C 8.133385 7.594759 2.481071 9.430579 8.962072 28 C 10.316486 10.141559 3.778462 11.674485 11.520286 29 C 9.454403 8.763516 3.760529 10.734623 10.120411 30 C 10.473072 9.976413 4.270775 11.793943 11.348626 31 C 11.819630 11.195296 5.699077 13.125800 12.557437 32 H 2.736673 3.856068 4.305599 3.967522 4.822780 33 H 4.135604 4.487382 3.628599 5.466148 5.742831 34 H 2.891524 4.123833 4.787052 4.167587 5.117540 35 H 4.548230 3.839415 4.089525 5.566485 4.988534 36 H 3.347295 3.002396 5.342226 4.128854 3.842419 37 H 4.527550 4.630486 4.294498 5.489180 5.574009 38 H 4.015339 2.893806 4.928734 5.069050 4.213438 39 H 3.351904 1.084164 6.606277 3.866821 2.148143 40 H 2.152417 3.866103 8.650478 1.083440 3.410881 41 H 3.842238 2.165457 8.917650 3.400447 1.084121 42 H 3.676443 4.781587 7.099506 4.361400 5.342866 43 H 7.572920 8.328525 2.219766 8.915300 9.581924 44 H 5.763136 4.862632 7.956957 6.323487 5.493189 45 H 9.229519 9.525914 2.744185 10.600632 10.868657 46 H 7.383904 6.649305 2.668700 8.633474 8.001665 47 H 11.240637 11.165006 4.653937 12.608531 12.543506 48 H 9.803662 8.856474 4.628107 11.027593 10.178073 21 22 23 24 25 21 C 0.000000 22 C 6.865965 0.000000 23 C 5.039466 8.844951 0.000000 24 C 7.828971 2.537099 9.800630 0.000000 25 C 2.089243 7.654424 5.589851 7.956712 0.000000 26 C 8.833060 3.023296 11.093470 1.402923 9.031404 27 C 8.045781 3.775602 9.771822 1.402355 7.827366 28 C 9.883694 4.406699 12.200160 2.424385 9.869816 29 C 9.184103 4.956927 11.006452 2.425259 8.776329 30 C 10.047665 5.215312 12.165924 2.801316 9.757615 31 C 11.279587 6.619986 13.437213 4.229636 10.841199 32 H 4.931869 4.210356 4.841036 5.685566 6.023747 33 H 3.201143 3.814253 6.125417 4.662328 3.870493 34 H 2.644258 4.596317 5.107552 6.056682 4.134341 35 H 6.394958 4.866508 5.723470 4.890043 6.515559 36 H 6.130154 5.780539 4.312264 6.390239 6.560700 37 H 6.992255 4.638548 5.929345 5.349404 7.579654 38 H 3.676307 5.656484 5.115915 5.626752 3.139003 39 H 4.673884 7.271891 3.372240 7.419848 4.259043 40 H 5.013018 8.508873 2.162160 9.982402 6.291567 41 H 5.752848 9.428322 2.144633 9.837041 5.505678 42 H 1.081205 6.933253 5.137448 8.216900 3.149026 43 H 7.602629 1.080619 9.816342 2.947143 8.460840 44 H 3.135009 8.473719 6.176464 8.520932 1.081465 45 H 8.945412 2.725234 11.329843 2.165019 9.368943 46 H 7.481165 4.041487 8.876011 2.146418 7.163469 47 H 10.712450 5.065775 13.185259 3.407462 10.756774 48 H 9.543728 5.899328 11.167068 3.408624 8.917803 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136970 8.074133 7.515918 8.388943 33 H 5.702729 5.023886 6.817036 6.258254 7.061726 34 H 7.053627 6.554347 8.282837 7.860816 8.644860 35 H 6.244513 4.653928 7.180341 5.843042 7.012803 36 H 7.699230 6.337775 8.754305 7.578885 8.706216 37 H 6.537078 5.503380 7.625890 6.756773 7.725925 38 H 6.923143 5.325933 7.787049 6.401797 7.563853 39 H 8.796050 7.039227 9.685849 8.115606 9.387400 40 H 11.140782 10.253475 12.380313 11.584965 12.588996 41 H 11.208844 9.502355 12.145387 10.582900 11.865028 42 H 9.154298 8.590516 10.284685 9.784589 10.576860 43 H 2.914561 4.322616 4.251003 5.322140 5.296577 44 H 9.593317 8.244641 10.320327 9.074154 10.085507 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788795 0.000000 33 H 8.381969 3.255964 0.000000 34 H 10.009017 2.600699 1.779371 0.000000 35 H 8.253057 3.058782 4.262085 4.741860 0.000000 36 H 9.983812 2.497252 4.715034 4.522368 1.776205 37 H 9.032226 2.474151 4.856139 4.871244 1.774243 38 H 8.734591 4.031691 2.595469 3.460913 3.485376 39 H 10.537636 4.316161 4.524806 4.583235 3.536806 40 H 13.947524 4.492453 6.144166 4.647957 6.436783 41 H 13.010798 5.802720 6.595950 6.117772 5.550464 42 H 11.854652 4.892621 3.584328 2.543418 6.828026 43 H 6.630580 5.142603 4.653973 5.377107 5.922951 44 H 11.073277 6.955243 4.764857 5.186555 7.110678 45 H 4.579425 6.841237 5.857511 7.035030 6.727609 46 H 4.595303 5.568495 4.590077 6.084913 3.764422 47 H 2.674648 8.952501 7.679092 9.101258 8.210238 48 H 2.674653 8.044136 6.782492 8.410804 6.042581 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.982820 4.816677 0.000000 39 H 3.161967 4.703484 2.407630 0.000000 40 H 4.931737 6.133629 6.047649 4.950171 0.000000 41 H 4.514281 6.281910 4.762546 2.499037 4.299195 42 H 6.394133 7.165874 4.506813 5.344470 4.652660 43 H 6.815836 5.598869 6.651086 8.332554 9.348724 44 H 7.244153 8.325830 3.662557 4.640794 7.107305 45 H 8.026552 6.781283 7.418358 9.290135 11.169106 46 H 5.484990 4.852775 4.466798 6.038838 9.507866 47 H 9.749726 8.557218 8.798570 10.735914 13.276553 48 H 7.810259 7.145164 6.522394 8.103582 11.935193 41 42 43 44 45 41 H 0.000000 42 H 6.217632 0.000000 43 H 10.473561 7.597274 0.000000 44 H 5.767596 4.166306 9.282432 0.000000 45 H 11.639679 9.144829 2.246489 10.012281 0.000000 46 H 8.494058 8.085662 4.795916 7.557496 4.296970 47 H 13.190961 11.066795 4.697756 11.212808 2.451857 48 H 10.535533 10.230342 6.345085 9.101656 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760234 0.0623326 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4221123381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3390 1500. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1628 992. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000332 -0.000002917 -0.000001845 2 9 0.000000301 -0.000002236 -0.000000737 3 9 -0.000000089 0.000001161 -0.000000181 4 8 -0.000000201 0.000001316 0.000000602 5 7 0.000000029 -0.000001194 0.000002762 6 7 0.000000017 -0.000000228 -0.000001077 7 7 -0.000000180 0.000000454 0.000003328 8 7 0.000000019 -0.000001215 0.000004710 9 7 -0.000000331 0.000002442 -0.000000020 10 6 0.000000069 0.000000077 -0.000000015 11 6 0.000000229 -0.000000441 -0.000001482 12 6 0.000000166 -0.000001390 0.000001175 13 6 0.000000031 0.000000337 0.000000102 14 6 0.000000038 0.000001026 -0.000002628 15 6 0.000000361 -0.000000878 -0.000001733 16 6 0.000000133 -0.000000833 -0.000000243 17 6 -0.000000333 0.000001790 0.000000172 18 6 0.000000164 -0.000000996 -0.000001643 19 6 0.000000051 -0.000000577 -0.000000484 20 6 -0.000000242 0.000002072 0.000000273 21 6 -0.000000230 -0.000001540 0.000003522 22 6 0.000000469 -0.000002519 -0.000001714 23 6 -0.000000138 0.000000877 -0.000000151 24 6 0.000000080 -0.000000319 -0.000001063 25 6 -0.000000453 0.000000172 0.000004921 26 6 0.000000121 -0.000001125 -0.000001203 27 6 -0.000000131 0.000001197 -0.000000573 28 6 0.000000112 -0.000000416 -0.000000884 29 6 -0.000000264 0.000001951 -0.000000461 30 6 -0.000000194 0.000001092 -0.000000509 31 6 -0.000000028 0.000001945 -0.000000339 32 1 0.000000239 -0.000001278 -0.000001972 33 1 0.000000116 -0.000001397 0.000001335 34 1 0.000000196 -0.000002386 0.000000829 35 1 -0.000000106 0.000001918 -0.000002248 36 1 -0.000000027 0.000001422 -0.000002703 37 1 0.000000140 0.000000677 -0.000003807 38 1 -0.000000294 0.000001394 0.000001724 39 1 -0.000000339 0.000002691 0.000000618 40 1 0.000000228 -0.000001491 -0.000000748 41 1 -0.000000401 0.000003196 0.000000536 42 1 0.000000160 -0.000002968 0.000003180 43 1 0.000000588 -0.000003464 -0.000001783 44 1 -0.000000427 0.000000965 0.000005676 45 1 0.000000325 -0.000002332 -0.000001464 46 1 -0.000000169 0.000001866 -0.000000623 47 1 0.000000211 -0.000001049 -0.000001002 48 1 -0.000000347 0.000003148 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005676 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 0.000000200 RMS 0.000000051 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 44 DE= -1.64D-11 DEPred=-2.96D-12 R= 5.52D+00 Trust test= 5.52D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00036 0.00194 0.00312 0.00361 0.00482 Eigenvalues --- 0.00556 0.00988 0.01222 0.01404 0.01512 Eigenvalues --- 0.01804 0.01912 0.01959 0.02062 0.02073 Eigenvalues --- 0.02137 0.02150 0.02166 0.02169 0.02185 Eigenvalues --- 0.02191 0.02207 0.02213 0.02220 0.02237 Eigenvalues --- 0.02246 0.02269 0.02276 0.02289 0.02485 Eigenvalues --- 0.02523 0.02529 0.02877 0.03871 0.04662 Eigenvalues --- 0.04836 0.04954 0.05493 0.05531 0.05611 Eigenvalues --- 0.05703 0.05862 0.06369 0.06534 0.07113 Eigenvalues --- 0.07454 0.08176 0.08927 0.09302 0.12231 Eigenvalues --- 0.13355 0.14761 0.15149 0.15949 0.15982 Eigenvalues --- 0.15998 0.16002 0.16002 0.16012 0.16020 Eigenvalues --- 0.16027 0.16105 0.16574 0.16669 0.16990 Eigenvalues --- 0.17791 0.18656 0.19247 0.21282 0.21969 Eigenvalues --- 0.22531 0.22695 0.23109 0.23589 0.23994 Eigenvalues --- 0.24319 0.24625 0.24777 0.24982 0.25046 Eigenvalues --- 0.25063 0.25636 0.25894 0.26524 0.27634 Eigenvalues --- 0.28275 0.28333 0.29330 0.30746 0.31607 Eigenvalues --- 0.32041 0.32889 0.33898 0.34447 0.34476 Eigenvalues --- 0.34535 0.34570 0.34801 0.35036 0.35194 Eigenvalues --- 0.35406 0.35418 0.35458 0.35520 0.35546 Eigenvalues --- 0.35601 0.35652 0.35859 0.36069 0.36287 Eigenvalues --- 0.37246 0.41231 0.41936 0.42612 0.42898 Eigenvalues --- 0.43143 0.44250 0.45210 0.46091 0.46373 Eigenvalues --- 0.46571 0.46934 0.47574 0.47699 0.47995 Eigenvalues --- 0.48856 0.49435 0.50061 0.51934 0.53159 Eigenvalues --- 0.53577 0.55196 0.56667 0.57619 0.61678 Eigenvalues --- 0.62690 0.65962 1.26733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-4.14300943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05876 0.94124 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 -0.00000 0.00000 3.30140 R2 3.23241 0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 -0.00000 0.00000 -0.00000 2.65394 R6 1.84544 -0.00000 -0.00000 0.00000 -0.00000 1.84544 R7 2.55028 0.00000 -0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 0.00000 -0.00000 0.00000 0.00000 2.73656 R9 2.53381 0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 -0.00000 0.00000 2.06801 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 0.00000 -0.00000 2.63649 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 2.06552 -0.00000 -0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 -0.00000 0.00000 2.61654 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 2.62016 0.00000 -0.00000 0.00000 -0.00000 2.62016 R35 2.04740 0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 -0.00000 0.00000 -0.00000 0.00000 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 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65114 -0.00000 -0.00000 0.00000 0.00000 2.65114 R41 2.65007 -0.00000 -0.00000 0.00000 -0.00000 2.65007 R42 2.04367 -0.00000 -0.00000 0.00000 -0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 0.00000 -0.00000 0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69913 0.00000 0.00000 0.00000 0.00000 2.69913 A1 1.56373 -0.00000 -0.00000 0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 0.00000 -0.00000 0.00000 1.86931 A3 2.09774 0.00000 -0.00000 0.00000 0.00000 2.09774 A4 1.91096 -0.00000 0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 0.00000 0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 -0.00000 0.00000 0.00000 1.79351 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 1.90864 0.00000 0.00000 -0.00000 0.00000 1.90864 A14 1.92468 -0.00000 -0.00000 0.00000 -0.00000 1.92468 A15 1.94170 0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 -0.00000 -0.00000 0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.081400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750569 -1.701796 2.561311 2 9 0 -3.564245 -1.135645 1.728430 3 9 0 -6.998808 -1.092794 -1.443545 4 8 0 -0.864751 0.296266 -1.249968 5 7 0 -2.135506 2.031953 0.742230 6 7 0 1.550922 -1.020048 0.227143 7 7 0 -1.833453 2.739973 -0.366266 8 7 0 -3.515228 3.729887 0.759053 9 7 0 8.659183 0.912002 -1.677942 10 6 0 -1.554879 -0.207061 -0.135190 11 6 0 -0.884132 -1.560269 0.255156 12 6 0 -1.433961 0.798778 1.032356 13 6 0 -3.029925 -0.450651 -0.476126 14 6 0 -0.801612 -2.504715 -0.945167 15 6 0 0.479663 -1.381935 0.865317 16 6 0 -3.962319 -0.898751 0.460011 17 6 0 -3.507819 -0.232460 -1.769783 18 6 0 2.650894 -0.965768 1.052944 19 6 0 -5.297010 -1.122069 0.166944 20 6 0 -4.838948 -0.442699 -2.115103 21 6 0 -3.139733 2.632611 1.396886 22 6 0 2.402109 -1.304638 2.359954 23 6 0 -5.712468 -0.884493 -1.134366 24 6 0 3.947692 -0.566703 0.488191 25 6 0 -2.690724 3.745941 -0.313033 26 6 0 5.110915 -0.519181 1.271037 27 6 0 4.033277 -0.222365 -0.868535 28 6 0 6.322938 -0.139938 0.719965 29 6 0 5.240443 0.158402 -1.431418 30 6 0 6.394702 0.201831 -0.638250 31 6 0 7.643013 0.593342 -1.211433 32 1 0 -1.525470 -2.012170 1.018082 33 1 0 -0.376768 1.029770 1.186548 34 1 0 -1.850117 0.392418 1.954133 35 1 0 -0.146598 -2.087148 -1.711248 36 1 0 -1.792586 -2.665239 -1.377417 37 1 0 -0.401461 -3.472664 -0.632671 38 1 0 -1.066348 1.250157 -1.305914 39 1 0 -2.801652 0.105014 -2.520017 40 1 0 -5.984065 -1.468819 0.929546 41 1 0 -5.197509 -0.270202 -3.123566 42 1 0 -3.552437 2.246651 2.318687 43 1 0 3.084732 -1.344390 3.196724 44 1 0 -2.712095 4.513919 -1.074163 45 1 0 5.076423 -0.781589 2.323156 46 1 0 3.134878 -0.257818 -1.474214 47 1 0 7.216260 -0.107070 1.334357 48 1 0 5.295614 0.422990 -2.482050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430783 0.000000 3 F 8.744289 4.675412 0.000000 4 O 4.596450 4.267140 6.292346 0.000000 5 N 5.057605 3.612141 6.180078 2.931941 0.000000 6 N 2.560016 5.332181 8.711737 3.122501 4.813499 7 N 5.914151 4.733265 6.521620 2.773268 1.349552 8 N 7.137810 4.961400 6.343896 4.780266 2.187897 9 N 9.346089 12.853342 15.787552 9.553408 11.119209 10 C 3.849732 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087693 6.363441 2.390083 3.835002 12 C 3.655508 2.960509 6.377746 2.405311 1.448123 13 C 5.008345 2.369553 4.135248 2.417581 2.906493 14 C 3.917822 4.081006 6.375510 2.818224 5.020751 15 C 1.747025 4.142320 7.832112 3.016328 4.302196 16 C 5.222227 1.350359 3.589072 3.734571 3.464956 17 C 6.249095 3.613366 3.610208 2.745099 3.649797 18 C 2.535378 6.254045 9.968216 4.388153 5.656191 19 C 6.530106 2.332573 2.343213 4.864590 4.502657 20 C 7.395733 4.108258 2.353425 4.133856 4.647241 21 C 5.939480 3.806557 6.069526 4.199987 1.340835 22 C 1.710515 6.002063 10.143407 5.125115 5.860019 23 C 7.489784 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634859 11.128083 5.188980 6.619882 25 C 7.055649 5.362880 6.576549 4.014011 2.087965 26 C 4.698510 8.709054 12.423501 6.536742 7.700554 27 C 4.972799 8.080881 11.081299 4.940156 6.762425 28 C 6.072993 9.988233 13.529879 7.465506 8.732861 29 C 6.289768 9.443607 12.303045 6.109446 7.914516 30 C 6.761451 10.323305 13.480009 7.285792 8.832865 31 C 8.185782 11.714726 14.740415 8.513036 10.075010 32 H 2.767353 2.330127 6.071432 3.302950 4.099168 33 H 3.259189 3.891357 7.434653 2.590901 2.072425 34 H 3.393812 2.307412 6.345005 3.353574 2.058697 35 H 4.382712 4.941361 6.929154 2.531637 5.190598 36 H 4.786380 3.889051 5.438907 3.106064 5.164699 37 H 3.829448 4.586901 7.060190 3.847145 5.932797 38 H 5.193327 4.597693 6.379846 0.976566 2.439097 39 H 6.457765 4.491111 4.495514 2.324046 3.846960 40 H 6.933414 2.569971 2.608191 5.837224 5.205949 41 H 8.351462 5.192148 2.596884 4.754371 5.442441 42 H 5.845080 3.433434 6.097848 4.874726 2.130494 43 H 2.445364 6.812367 11.102845 6.169541 6.683944 44 H 7.990108 6.363824 7.067360 4.607840 3.129200 45 H 4.429053 8.668344 12.652908 7.016162 7.901093 46 H 4.904636 7.477015 10.168073 4.044048 6.158946 47 H 6.771538 10.836629 14.517456 8.493771 9.611532 48 H 7.113904 9.932501 12.430965 6.283644 8.258709 6 7 8 9 10 6 N 0.000000 7 N 5.093514 0.000000 8 N 6.964961 2.252696 0.000000 9 N 7.608518 10.731140 12.731680 0.000000 10 C 3.230825 2.969176 4.488005 10.390354 0.000000 11 C 2.494415 4.447410 5.929783 10.046086 1.559950 12 C 3.586923 2.425691 3.605241 10.451320 1.545800 13 C 4.669364 3.409355 4.386124 11.829473 1.533406 14 C 3.018769 5.376484 7.009874 10.085513 2.550037 15 C 1.298392 4.884406 6.488541 8.867630 2.553567 16 C 5.519490 4.295942 4.659785 12.928727 2.574581 17 C 5.495350 3.689000 4.700560 12.221054 2.546863 18 C 1.376529 5.987991 7.756068 6.861727 4.435744 19 C 6.848956 5.214970 5.202578 14.223796 3.864203 20 C 6.830071 4.713897 5.236743 13.572982 3.841964 21 C 6.059081 2.196953 1.323571 12.313792 3.594823 22 C 2.313956 6.459964 7.932477 7.769754 4.805016 23 C 7.391137 5.364093 5.450266 14.493696 4.329297 24 C 2.453197 6.714598 8.615638 5.392295 5.549435 25 C 6.402968 1.322769 1.352565 11.777714 4.116794 26 C 3.743546 7.843920 9.629488 4.830628 6.819656 27 C 2.828233 6.591376 8.674633 4.831245 5.636091 28 C 4.877459 8.717826 10.571971 3.509213 7.924380 29 C 4.213329 7.605200 9.706464 3.509482 6.927494 30 C 5.069921 8.615026 10.611613 2.590980 7.975970 31 C 6.464217 9.753242 11.757000 1.162659 9.295169 32 H 3.327773 4.959248 6.082553 10.933731 2.142270 33 H 2.972911 2.730926 4.162128 9.479852 2.159789 34 H 4.067508 3.300840 3.916568 11.131366 2.193584 35 H 2.788841 5.287301 7.161560 9.302569 2.828771 36 H 4.057131 5.499128 6.959140 11.051083 2.764466 37 H 3.250601 6.381100 7.969265 10.119938 3.498861 38 H 3.788694 1.921181 4.050945 9.738517 1.932031 39 H 5.268544 3.538229 4.939757 11.520029 2.709102 40 H 7.580949 6.051500 5.757671 15.062935 4.726879 41 H 7.571713 5.289682 5.822844 13.981965 4.712020 42 H 6.410160 3.226026 2.152633 12.918126 4.004054 43 H 3.358003 7.318843 8.674675 7.741329 5.824187 44 H 7.105737 2.102383 2.149514 11.943379 4.950603 45 H 4.108442 8.208579 9.829359 5.631448 7.095613 46 H 2.446330 5.907505 8.069274 5.650480 4.877436 47 H 5.844272 9.638209 11.411312 3.492060 8.893956 48 H 4.841984 7.789001 9.953454 3.492752 7.268698 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066685 0.000000 15 C 1.504672 2.906091 3.870913 2.485992 0.000000 16 C 3.155125 3.098674 1.395172 3.813622 4.486530 17 C 3.570321 3.635426 1.396258 3.628593 4.915797 18 C 3.672370 4.449728 5.905515 4.275582 2.218702 19 C 4.435459 4.400198 2.450309 4.832919 5.824535 20 C 4.744224 4.800177 2.441080 4.681959 6.168686 21 C 4.896073 2.530906 3.609257 6.110985 5.431314 22 C 3.910869 4.571904 6.187054 4.756873 2.436331 23 C 5.069544 5.082687 2.795985 5.174690 6.526000 24 C 4.938420 5.578785 7.044893 5.326002 3.582464 25 C 5.634046 3.474952 4.213436 6.560414 6.142879 26 C 6.168992 6.680523 8.326497 6.619055 4.728366 27 C 5.218580 5.877654 7.077777 5.347070 4.120561 28 C 7.360383 7.819735 9.434152 7.689217 5.975579 29 C 6.580941 7.143384 8.347606 6.620806 5.505693 30 C 7.542187 8.027156 9.448577 7.694578 6.305292 31 C 8.916340 9.352446 10.749056 8.998919 7.715451 32 H 1.094343 2.812473 2.633322 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149372 2.579338 34 H 2.762723 1.089948 2.829995 4.230683 3.124376 35 H 2.165248 4.184882 3.537969 1.091002 2.743760 36 H 2.170609 4.234977 2.692162 1.092994 3.440907 37 H 2.162975 4.699318 4.008229 1.093024 2.718731 38 H 3.220037 2.409645 2.727074 3.781441 3.745972 39 H 3.761866 3.869270 2.130343 3.645682 4.943535 40 H 5.145142 5.084881 3.426299 5.607624 6.464631 41 H 5.628966 5.707776 3.426356 5.390953 7.026907 42 H 5.086321 2.870352 3.919112 6.387117 5.615759 43 H 4.944826 5.449425 7.188715 5.797007 3.496176 44 H 6.481073 4.457951 5.010551 7.275150 6.979255 45 H 6.356979 6.822670 8.582446 6.942795 4.859620 46 H 4.565034 5.317291 6.248053 4.563375 3.713113 47 H 8.300169 8.702763 10.410582 8.673593 6.872191 48 H 7.043782 7.601279 8.608227 6.936111 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640079 6.814343 0.000000 19 C 1.384615 2.782718 7.998662 0.000000 20 C 2.758201 1.391168 8.149101 2.424687 0.000000 21 C 3.744983 4.286247 6.826272 4.501580 4.967789 22 C 6.654358 7.289139 1.372954 8.007438 8.555815 23 C 2.367543 2.385241 8.645042 1.386527 1.385664 24 C 7.917027 7.797102 1.469654 9.266938 9.165017 25 C 4.877265 4.314793 7.252514 5.542619 5.040538 26 C 9.117314 9.143925 2.509723 10.483673 10.510545 27 C 8.133394 7.594767 2.481071 9.430586 8.962078 28 C 10.316486 10.141558 3.778462 11.674485 11.520285 29 C 9.454413 8.763525 3.760529 10.734631 10.120418 30 C 10.473077 9.976417 4.270776 11.793947 11.348630 31 C 11.819636 11.195301 5.699077 13.125805 12.557441 32 H 2.736674 3.856069 4.305599 3.967522 4.822781 33 H 4.135604 4.487382 3.628603 5.466149 5.742831 34 H 2.891525 4.123833 4.787056 4.167588 5.117539 35 H 4.548228 3.839414 4.089525 5.566483 4.988532 36 H 3.347293 3.002397 5.342225 4.128852 3.842419 37 H 4.527549 4.630487 4.294496 5.489179 5.574010 38 H 4.015339 2.893805 4.928735 5.069050 4.213437 39 H 3.351904 1.084164 6.606276 3.866821 2.148142 40 H 2.152417 3.866103 8.650480 1.083440 3.410881 41 H 3.842238 2.165457 8.917649 3.400447 1.084121 42 H 3.676443 4.781586 7.099510 4.361400 5.342865 43 H 7.572920 8.328524 2.219766 8.915301 9.581923 44 H 5.763137 4.862631 7.956959 6.323488 5.493189 45 H 9.229513 9.525907 2.744185 10.600627 10.868650 46 H 7.383917 6.649318 2.668700 8.633485 8.001676 47 H 11.240635 11.165003 4.653937 12.608529 12.543502 48 H 9.803675 8.856487 4.628107 11.027604 10.178084 21 22 23 24 25 21 C 0.000000 22 C 6.865963 0.000000 23 C 5.039466 8.844951 0.000000 24 C 7.828980 2.537099 9.800631 0.000000 25 C 2.089243 7.654420 5.589852 7.956721 0.000000 26 C 8.833053 3.023295 11.093468 1.402923 9.031395 27 C 8.045812 3.775602 9.771828 1.402355 7.827402 28 C 9.883693 4.406698 12.200160 2.424385 9.869814 29 C 9.184137 4.956927 11.006459 2.425259 8.776368 30 C 10.047683 5.215311 12.165928 2.801316 9.757635 31 C 11.279608 6.619985 13.437217 4.229636 10.841223 32 H 4.931869 4.210356 4.841037 5.685566 6.023747 33 H 3.201143 3.814250 6.125417 4.662337 3.870493 34 H 2.644258 4.596315 5.107552 6.056689 4.134341 35 H 6.394958 4.866509 5.723467 4.890041 6.515559 36 H 6.130153 5.780540 4.312263 6.390237 6.560701 37 H 6.992255 4.638550 5.929345 5.349399 7.579654 38 H 3.676307 5.656480 5.115915 5.626757 3.139003 39 H 4.673883 7.271889 3.372240 7.419849 4.259042 40 H 5.013019 8.508874 2.162160 9.982405 6.291568 41 H 5.752847 9.428321 2.144633 9.837042 5.505677 42 H 1.081205 6.933251 5.137448 8.216909 3.149026 43 H 7.602626 1.080619 9.816342 2.947142 8.460836 44 H 3.135009 8.473715 6.176464 8.520940 1.081465 45 H 8.945388 2.725232 11.329838 2.165019 9.368916 46 H 7.481213 4.041488 8.876021 2.146418 7.163523 47 H 10.712439 5.065774 13.185257 3.407462 10.756761 48 H 9.543775 5.899328 11.167078 3.408624 8.917860 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806953 6.136970 8.074133 7.515917 8.388943 33 H 5.702723 5.023914 6.817036 6.258282 7.061741 34 H 7.053623 6.554368 8.282837 7.860837 8.644872 35 H 6.244517 4.653917 7.180343 5.843032 7.012800 36 H 7.699233 6.337766 8.754306 7.578876 8.706213 37 H 6.537083 5.503361 7.625892 6.756754 7.725916 38 H 6.923136 5.325956 7.787047 6.401820 7.563864 39 H 8.796046 7.039235 9.685847 8.115615 9.387404 40 H 11.140781 10.253482 12.380314 11.584973 12.589000 41 H 11.208841 9.502361 12.145386 10.582907 11.865031 42 H 9.154292 8.590546 10.284685 9.784621 10.576877 43 H 2.914560 4.322617 4.251002 5.322140 5.296577 44 H 9.593307 8.244678 10.320324 9.074195 10.085528 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788795 0.000000 33 H 8.381985 3.255963 0.000000 34 H 10.009031 2.600698 1.779371 0.000000 35 H 8.253053 3.058782 4.262087 4.741861 0.000000 36 H 9.983808 2.497252 4.715035 4.522367 1.776205 37 H 9.032216 2.474151 4.856139 4.871244 1.774243 38 H 8.734604 4.031691 2.595469 3.460913 3.485376 39 H 10.537641 4.316162 4.524806 4.583235 3.536806 40 H 13.947529 4.492454 6.144166 4.647957 6.436781 41 H 13.010801 5.802721 6.595950 6.117771 5.550462 42 H 11.854673 4.892620 3.584328 2.543418 6.828025 43 H 6.630579 5.142603 4.653969 5.377106 5.922953 44 H 11.073302 6.955244 4.764857 5.186555 7.110678 45 H 4.579425 6.841238 5.857491 7.035014 6.727619 46 H 4.595303 5.568495 4.590120 6.084944 3.764402 47 H 2.674648 8.952501 7.679084 9.101253 8.210244 48 H 2.674653 8.044135 6.782530 8.410834 6.042566 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982821 4.816677 0.000000 39 H 3.161969 4.703485 2.407630 0.000000 40 H 4.931734 6.133628 6.047649 4.950171 0.000000 41 H 4.514282 6.281910 4.762545 2.499037 4.299195 42 H 6.394132 7.165873 4.506813 5.344469 4.652661 43 H 6.815837 5.598871 6.651082 8.332552 9.348725 44 H 7.244154 8.325831 3.662558 4.640793 7.107306 45 H 8.026560 6.781299 7.418341 9.290127 11.169102 46 H 5.484974 4.852744 4.466836 6.038853 9.507876 47 H 9.749731 8.557225 8.798562 10.735909 13.276551 48 H 7.810246 7.145137 6.522428 8.103596 11.935204 41 42 43 44 45 41 H 0.000000 42 H 6.217630 0.000000 43 H 10.473560 7.597271 0.000000 44 H 5.767595 4.166306 9.282427 0.000000 45 H 11.639672 9.144806 2.246486 10.012252 0.000000 46 H 8.494068 8.085706 4.795916 7.557553 4.296970 47 H 13.190957 11.066785 4.697755 11.212793 2.451857 48 H 10.535543 10.230387 6.345085 9.101717 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760236 0.0623325 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4218165409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3514 230. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000459 -0.000002890 -0.000001941 2 9 0.000000307 -0.000002231 -0.000000720 3 9 -0.000000144 0.000001157 -0.000000191 4 8 -0.000000185 0.000001350 0.000000563 5 7 -0.000000028 -0.000001013 0.000002649 6 7 0.000000118 -0.000000150 -0.000001283 7 7 -0.000000268 0.000000271 0.000003521 8 7 -0.000000155 -0.000001088 0.000004795 9 7 -0.000000335 0.000002461 -0.000000017 10 6 -0.000000002 0.000000076 0.000000064 11 6 0.000000173 -0.000000401 -0.000001552 12 6 0.000000089 -0.000001253 0.000001174 13 6 -0.000000048 0.000000299 0.000000025 14 6 0.000000022 0.000000992 -0.000002649 15 6 0.000000181 -0.000000971 -0.000001507 16 6 0.000000144 -0.000000813 -0.000000346 17 6 -0.000000258 0.000001774 0.000000289 18 6 0.000000216 -0.000001059 -0.000001321 19 6 0.000000078 -0.000000565 -0.000000460 20 6 -0.000000261 0.000002065 0.000000265 21 6 0.000000029 -0.000001831 0.000003531 22 6 0.000000414 -0.000002533 -0.000001727 23 6 -0.000000072 0.000000891 -0.000000126 24 6 0.000000108 -0.000000317 -0.000001073 25 6 -0.000000276 0.000000128 0.000004785 26 6 0.000000193 -0.000001130 -0.000001194 27 6 -0.000000129 0.000001229 -0.000000652 28 6 0.000000075 -0.000000441 -0.000000879 29 6 -0.000000247 0.000001974 -0.000000447 30 6 -0.000000151 0.000001112 -0.000000506 31 6 -0.000000072 0.000001917 -0.000000323 32 1 0.000000265 -0.000001283 -0.000001967 33 1 0.000000107 -0.000001412 0.000001341 34 1 0.000000220 -0.000002390 0.000000816 35 1 -0.000000096 0.000001927 -0.000002253 36 1 -0.000000019 0.000001432 -0.000002693 37 1 0.000000141 0.000000669 -0.000003799 38 1 -0.000000269 0.000001391 0.000001703 39 1 -0.000000350 0.000002673 0.000000619 40 1 0.000000224 -0.000001484 -0.000000745 41 1 -0.000000410 0.000003192 0.000000519 42 1 0.000000135 -0.000002916 0.000003186 43 1 0.000000539 -0.000003458 -0.000001866 44 1 -0.000000455 0.000001014 0.000005647 45 1 0.000000332 -0.000002355 -0.000001484 46 1 -0.000000185 0.000001883 -0.000000628 47 1 0.000000205 -0.000001068 -0.000001006 48 1 -0.000000363 0.000003174 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005647 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 0.000000113 RMS 0.000000021 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 45 DE= 3.55D-11 DEPred=-1.08D-11 R=-3.28D+00 Trust test=-3.28D+00 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00203 0.00290 0.00367 0.00461 Eigenvalues --- 0.00556 0.00994 0.01221 0.01407 0.01513 Eigenvalues --- 0.01804 0.01913 0.01955 0.02060 0.02073 Eigenvalues --- 0.02137 0.02148 0.02159 0.02169 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02220 0.02237 Eigenvalues --- 0.02247 0.02269 0.02276 0.02289 0.02486 Eigenvalues --- 0.02521 0.02537 0.02895 0.03881 0.04700 Eigenvalues --- 0.04848 0.04953 0.05521 0.05538 0.05613 Eigenvalues --- 0.05702 0.05846 0.06366 0.06548 0.07098 Eigenvalues --- 0.07379 0.08173 0.08897 0.09291 0.12282 Eigenvalues --- 0.13447 0.14667 0.15108 0.15956 0.15976 Eigenvalues --- 0.15997 0.16002 0.16004 0.16013 0.16021 Eigenvalues --- 0.16022 0.16109 0.16581 0.16675 0.17019 Eigenvalues --- 0.17828 0.18678 0.19279 0.21262 0.21942 Eigenvalues --- 0.22521 0.22750 0.23139 0.23605 0.24009 Eigenvalues --- 0.24323 0.24633 0.24754 0.24983 0.25044 Eigenvalues --- 0.25082 0.25632 0.25878 0.26566 0.27619 Eigenvalues --- 0.28191 0.28421 0.29317 0.30812 0.31519 Eigenvalues --- 0.31978 0.32937 0.33817 0.34451 0.34478 Eigenvalues --- 0.34533 0.34611 0.34799 0.35061 0.35199 Eigenvalues --- 0.35406 0.35418 0.35457 0.35519 0.35540 Eigenvalues --- 0.35601 0.35638 0.35863 0.36093 0.36263 Eigenvalues --- 0.37207 0.41238 0.41952 0.42619 0.42922 Eigenvalues --- 0.43154 0.44218 0.45087 0.46125 0.46399 Eigenvalues --- 0.46571 0.46923 0.47565 0.47697 0.48020 Eigenvalues --- 0.48869 0.49439 0.50083 0.52036 0.53081 Eigenvalues --- 0.53514 0.55352 0.56453 0.57449 0.61624 Eigenvalues --- 0.62612 0.65569 1.26769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-7.34780284D-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: 0.66155 0.33845 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 -0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 0.00000 0.00000 2.55181 R4 2.53086 0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 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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 3.13805 0.00000 -0.00000 0.00000 0.00000 3.13805 D101 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D102 0.00215 0.00000 0.00000 -0.00000 0.00000 0.00215 D103 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D104 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D105 3.14133 0.00000 -0.00000 0.00000 0.00000 3.14133 D106 0.00075 0.00000 -0.00000 0.00000 0.00000 0.00075 D107 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D108 -3.14059 0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D109 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D111 3.13963 -0.00000 -0.00000 -0.00000 -0.00000 3.13963 D112 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D113 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D114 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 -0.00000 0.00000 0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 0.00000 0.00000 0.00020 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 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 0.000075 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.580048D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701765 2.561320 2 9 0 -3.564249 -1.135657 1.728424 3 9 0 -6.998799 -1.092811 -1.443565 4 8 0 -0.864749 0.296279 -1.249956 5 7 0 -2.135522 2.031956 0.742238 6 7 0 1.550925 -1.020041 0.227146 7 7 0 -1.833462 2.739982 -0.366252 8 7 0 -3.515254 3.729881 0.759055 9 7 0 8.659193 0.911963 -1.677960 10 6 0 -1.554881 -0.207054 -0.135183 11 6 0 -0.884128 -1.560260 0.255163 12 6 0 -1.433974 0.798783 1.032366 13 6 0 -3.029924 -0.450650 -0.476127 14 6 0 -0.801606 -2.504706 -0.945159 15 6 0 0.479666 -1.381920 0.865324 16 6 0 -3.962320 -0.898759 0.460005 17 6 0 -3.507814 -0.232455 -1.769784 18 6 0 2.650897 -0.965756 1.052946 19 6 0 -5.297008 -1.122084 0.166931 20 6 0 -4.838939 -0.442700 -2.115111 21 6 0 -3.139760 2.632605 1.396887 22 6 0 2.402112 -1.304612 2.359959 23 6 0 -5.712462 -0.884504 -1.134380 24 6 0 3.947696 -0.566701 0.488189 25 6 0 -2.690739 3.745944 -0.313022 26 6 0 5.110923 -0.519191 1.271030 27 6 0 4.033280 -0.222361 -0.868537 28 6 0 6.322947 -0.139959 0.719955 29 6 0 5.240447 0.158396 -1.431424 30 6 0 6.394710 0.201812 -0.638260 31 6 0 7.643022 0.593312 -1.211448 32 1 0 -1.525465 -2.012163 1.018090 33 1 0 -0.376783 1.029779 1.186565 34 1 0 -1.850134 0.392419 1.954140 35 1 0 -0.146595 -2.087136 -1.711241 36 1 0 -1.792579 -2.665234 -1.377409 37 1 0 -0.401450 -3.472653 -0.632664 38 1 0 -1.066349 1.250170 -1.305899 39 1 0 -2.801646 0.105026 -2.520014 40 1 0 -5.984064 -1.468842 0.929528 41 1 0 -5.197497 -0.270200 -3.123575 42 1 0 -3.552471 2.246639 2.318682 43 1 0 3.084735 -1.344356 3.196730 44 1 0 -2.712107 4.513926 -1.074150 45 1 0 5.076433 -0.781603 2.323148 46 1 0 3.134878 -0.257805 -1.474213 47 1 0 7.216273 -0.107101 1.334343 48 1 0 5.295616 0.422985 -2.482056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430787 0.000000 3 F 8.744294 4.675413 0.000000 4 O 4.596441 4.267140 6.292346 0.000000 5 N 5.057595 3.612145 6.180078 2.931941 0.000000 6 N 2.560016 5.332186 8.711736 3.122501 4.813512 7 N 5.914137 4.733272 6.521626 2.773269 1.349552 8 N 7.137801 4.961405 6.343893 4.780264 2.187897 9 N 9.346088 12.853355 15.787551 9.553415 11.119245 10 C 3.849727 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390083 3.835002 12 C 3.655499 2.960511 6.377746 2.405311 1.448123 13 C 5.008345 2.369553 4.135248 2.417581 2.906493 14 C 3.917827 4.080997 6.375504 2.818227 5.020751 15 C 1.747025 4.142323 7.832113 3.016324 4.302198 16 C 5.222230 1.350359 3.589072 3.734571 3.464958 17 C 6.249094 3.613366 3.610208 2.745100 3.649794 18 C 2.535378 6.254053 9.968217 4.388150 5.656202 19 C 6.530111 2.332573 2.343213 4.864590 4.502659 20 C 7.395734 4.108258 2.353425 4.133856 4.647239 21 C 5.939473 3.806560 6.069520 4.199985 1.340835 22 C 1.710515 6.002070 10.143411 5.125107 5.860020 23 C 7.489787 3.587972 1.339272 4.990784 4.982161 24 C 3.975909 7.634869 11.128082 5.188980 6.619902 25 C 7.055636 5.362886 6.576553 4.014010 2.087965 26 C 4.698510 8.709067 12.423503 6.536744 7.700580 27 C 4.972799 8.080889 11.081295 4.940157 6.762445 28 C 6.072993 9.988247 13.529880 7.465510 8.732893 29 C 6.289768 9.443616 12.303041 6.109449 7.914541 30 C 6.761450 10.323317 13.480008 7.285797 8.832896 31 C 8.185782 11.714739 14.740414 8.513042 10.075044 32 H 2.767354 2.330124 6.071436 3.302950 4.099166 33 H 3.259174 3.891358 7.434653 2.590902 2.072425 34 H 3.393809 2.307413 6.345002 3.353573 2.058697 35 H 4.382716 4.941353 6.929143 2.531639 5.190598 36 H 4.786384 3.889038 5.438898 3.106070 5.164698 37 H 3.829456 4.586893 7.060186 3.847147 5.932797 38 H 5.193314 4.597694 6.379849 0.976566 2.439095 39 H 6.457763 4.491112 4.495514 2.324046 3.846955 40 H 6.933420 2.569971 2.608191 5.837224 5.205952 41 H 8.351463 5.192148 2.596884 4.754372 5.442437 42 H 5.845078 3.433434 6.097836 4.874723 2.130494 43 H 2.445364 6.812376 11.102849 6.169532 6.683943 44 H 7.990094 6.363831 7.067368 4.607840 3.129200 45 H 4.429051 8.668358 12.652912 7.016163 7.901119 46 H 4.904637 7.477019 10.168067 4.044047 6.158959 47 H 6.771537 10.836645 14.517460 8.493776 9.611567 48 H 7.113904 9.932508 12.430959 6.283648 8.258733 6 7 8 9 10 6 N 0.000000 7 N 5.093522 0.000000 8 N 6.964974 2.252696 0.000000 9 N 7.608518 10.731172 12.731727 0.000000 10 C 3.230830 2.969178 4.488004 10.390364 0.000000 11 C 2.494415 4.447411 5.929783 10.046086 1.559951 12 C 3.586937 2.425691 3.605241 10.451349 1.545799 13 C 4.669366 3.409359 4.386121 11.829479 1.533406 14 C 3.018763 5.376487 7.009872 10.085502 2.550037 15 C 1.298392 4.884405 6.488543 8.867630 2.553567 16 C 5.519493 4.295948 4.659786 12.928735 2.574581 17 C 5.495349 3.689003 4.700552 12.221055 2.546864 18 C 1.376529 5.987995 7.756081 6.861727 4.435747 19 C 6.848958 5.214977 5.202578 14.223801 3.864204 20 C 6.830070 4.713901 5.236736 13.572980 3.841964 21 C 6.059096 2.196953 1.323571 12.313837 3.594821 22 C 2.313956 6.459958 7.932480 7.769753 4.805014 23 C 7.391137 5.364098 5.450263 14.493696 4.329297 24 C 2.453197 6.714612 8.615661 5.392296 5.549441 25 C 6.402977 1.322769 1.352565 11.777753 4.116794 26 C 3.743545 7.843939 9.629521 4.830628 6.819663 27 C 2.828233 6.591390 8.674655 4.831245 5.636096 28 C 4.877459 8.717850 10.572010 3.509214 7.924389 29 C 4.213329 7.605220 9.706493 3.509482 6.927502 30 C 5.069921 8.615051 10.611651 2.590980 7.975979 31 C 6.464217 9.753271 11.757043 1.162659 9.295179 32 H 3.327773 4.959248 6.082551 10.933730 2.142270 33 H 2.972929 2.730924 4.162128 9.479887 2.159789 34 H 4.067524 3.300840 3.916569 11.131398 2.193584 35 H 2.788837 5.287304 7.161558 9.302559 2.828770 36 H 4.057127 5.499134 6.959137 11.051073 2.764467 37 H 3.250591 6.381102 7.969263 10.119919 3.498861 38 H 3.788695 1.921181 4.050943 9.738531 1.932030 39 H 5.268542 3.538228 4.939747 11.520027 2.709102 40 H 7.580951 6.051507 5.757674 15.062942 4.726879 41 H 7.571710 5.289684 5.822835 13.981959 4.712020 42 H 6.410177 3.226026 2.152633 12.918175 4.004051 43 H 3.358003 7.318833 8.674675 7.741328 5.824185 44 H 7.105744 2.102383 2.149514 11.943416 4.950604 45 H 4.108440 8.208598 9.829393 5.631448 7.095620 46 H 2.446330 5.907513 8.069287 5.650480 4.877440 47 H 5.844271 9.638236 11.411356 3.492060 8.893966 48 H 4.841984 7.789022 9.953482 3.492752 7.268705 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901735 3.066682 0.000000 15 C 1.504671 2.906094 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813615 4.486532 17 C 3.570322 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449740 5.905517 4.275579 2.218702 19 C 4.435458 4.400198 2.450309 4.832911 5.824537 20 C 4.744225 4.800175 2.441079 4.681956 6.168686 21 C 4.896072 2.530906 3.609253 6.110982 5.431318 22 C 3.910869 4.571906 6.187055 4.756874 2.436332 23 C 5.069544 5.082686 2.795985 5.174684 6.526001 24 C 4.938420 5.578803 7.044896 5.325995 3.582464 25 C 5.634047 3.474952 4.213438 6.560415 6.142879 26 C 6.168991 6.680545 8.326503 6.619046 4.728365 27 C 5.218580 5.877672 7.077779 5.347064 4.120561 28 C 7.360382 7.819761 9.434158 7.689207 5.975578 29 C 6.580941 7.143406 8.347609 6.620799 5.505693 30 C 7.542187 8.027182 9.448583 7.694569 6.305292 31 C 8.916340 9.352474 10.749062 8.998910 7.715451 32 H 1.094343 2.812470 2.633325 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149375 2.579340 34 H 2.762723 1.089948 2.829994 4.230682 3.124382 35 H 2.165248 4.184884 3.537963 1.091002 2.743760 36 H 2.170609 4.234977 2.692158 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718731 38 H 3.220037 2.409644 2.727076 3.781444 3.745967 39 H 3.761869 3.869267 2.130343 3.645686 4.943534 40 H 5.145141 5.084882 3.426299 5.607614 6.464633 41 H 5.628967 5.707774 3.426356 5.390952 7.026907 42 H 5.086319 2.870353 3.919104 6.387111 5.615765 43 H 4.944826 5.449426 7.188716 5.797008 3.496177 44 H 6.481073 4.457951 5.010554 7.275152 6.979253 45 H 6.356977 6.822692 8.582452 6.942785 4.859619 46 H 4.565035 5.317304 6.248052 4.563373 3.713114 47 H 8.300168 8.702791 10.410589 8.673582 6.872191 48 H 7.043782 7.601300 8.608229 6.936105 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640083 6.814342 0.000000 19 C 1.384615 2.782718 7.998666 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744981 4.286238 6.826288 4.501577 4.967780 22 C 6.654362 7.289137 1.372954 8.007443 8.555815 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917033 7.797102 1.469654 9.266942 9.165016 25 C 4.877270 4.314792 7.252521 5.542625 5.040538 26 C 9.117322 9.143927 2.509722 10.483680 10.510545 27 C 8.133397 7.594764 2.481071 9.430587 8.962074 28 C 10.316495 10.141559 3.778462 11.674492 11.520285 29 C 9.454417 8.763523 3.760529 10.734632 10.120414 30 C 10.473084 9.976417 4.270775 11.793951 11.348628 31 C 11.819644 11.195301 5.699077 13.125810 12.557439 32 H 2.736675 3.856074 4.305599 3.967524 4.822787 33 H 4.135605 4.487382 3.628617 5.466149 5.742830 34 H 2.891524 4.123831 4.787073 4.167586 5.117537 35 H 4.548220 3.839409 4.089522 5.566472 4.988525 36 H 3.347282 3.002399 5.342222 4.128840 3.842418 37 H 4.527543 4.630488 4.294489 5.489173 5.574009 38 H 4.015341 2.893807 4.928732 5.069053 4.213440 39 H 3.351904 1.084164 6.606273 3.866821 2.148143 40 H 2.152417 3.866103 8.650485 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400446 1.084121 42 H 3.676437 4.781574 7.099531 4.361391 5.342851 43 H 7.572926 8.328522 2.219766 8.915307 9.581923 44 H 5.763143 4.862632 7.956963 6.323496 5.493192 45 H 9.229522 9.525909 2.744184 10.600635 10.868652 46 H 7.383917 6.649313 2.668701 8.633483 8.001669 47 H 11.240646 11.165005 4.653936 12.608538 12.543504 48 H 9.803678 8.856484 4.628107 11.027604 10.178078 21 22 23 24 25 21 C 0.000000 22 C 6.865969 0.000000 23 C 5.039460 8.844954 0.000000 24 C 7.829005 2.537099 9.800632 0.000000 25 C 2.089243 7.654416 5.589855 7.956738 0.000000 26 C 8.833087 3.023294 11.093471 1.402923 9.031419 27 C 8.045836 3.775601 9.771826 1.402355 7.827418 28 C 9.883733 4.406698 12.200163 2.424385 9.869844 29 C 9.184167 4.956927 11.006457 2.425259 8.776391 30 C 10.047720 5.215311 12.165928 2.801316 9.757665 31 C 11.279650 6.619985 13.437218 4.229637 10.841258 32 H 4.931866 4.210357 4.841042 5.685565 6.023746 33 H 3.201144 3.814249 6.125417 4.662360 3.870492 34 H 2.644258 4.596324 5.107549 6.056711 4.134341 35 H 6.394955 4.866511 5.723457 4.890035 6.515560 36 H 6.130148 5.780540 4.312255 6.390232 6.560703 37 H 6.992252 4.638551 5.929341 5.349387 7.579655 38 H 3.676304 5.656470 5.115918 5.626759 3.139002 39 H 4.673873 7.271885 3.372240 7.419846 4.259037 40 H 5.013019 8.508881 2.162160 9.982410 6.291575 41 H 5.752837 9.428320 2.144633 9.837038 5.505675 42 H 1.081205 6.933264 5.137436 8.216939 3.149026 43 H 7.602630 1.080619 9.816346 2.947142 8.460828 44 H 3.135009 8.473708 6.176471 8.520953 1.081465 45 H 8.945423 2.725231 11.329842 2.165018 9.368940 46 H 7.481228 4.041488 8.876016 2.146418 7.163532 47 H 10.712484 5.065774 13.185261 3.407462 10.756796 48 H 9.543804 5.899328 11.167074 3.408624 8.917883 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716435 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136969 8.074132 7.515917 8.388942 33 H 5.702751 5.023938 6.817067 6.258311 7.061772 34 H 7.053650 6.554389 8.282867 7.860861 8.644900 35 H 6.244509 4.653911 7.180334 5.843025 7.012791 36 H 7.699225 6.337761 8.754298 7.578870 8.706204 37 H 6.537067 5.503350 7.625874 6.756740 7.725898 38 H 6.923142 5.325959 7.787056 6.401828 7.563874 39 H 8.796045 7.039230 9.685846 8.115611 9.387402 40 H 11.140790 10.253484 12.380322 11.584975 12.589006 41 H 11.208839 9.502354 12.145383 10.582900 11.865026 42 H 9.154331 8.590572 10.284729 9.784654 10.576919 43 H 2.914559 4.322616 4.251001 5.322139 5.296576 44 H 9.593328 8.244691 10.320352 9.074217 10.085556 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382019 3.255959 0.000000 34 H 10.009061 2.600694 1.779371 0.000000 35 H 8.253044 3.058782 4.262093 4.741862 0.000000 36 H 9.983799 2.497251 4.715037 4.522363 1.776205 37 H 9.032197 2.474152 4.856141 4.871244 1.774243 38 H 8.734616 4.031691 2.595468 3.460911 3.485379 39 H 10.537640 4.316168 4.524805 4.583232 3.536804 40 H 13.947535 4.492455 6.144166 4.647957 6.436769 41 H 13.010796 5.802727 6.595949 6.117768 5.550456 42 H 11.854719 4.892615 3.584330 2.543418 6.828021 43 H 6.630578 5.142605 4.653965 5.377113 5.922955 44 H 11.073335 6.955244 4.764855 5.186555 7.110679 45 H 4.579426 6.841236 5.857516 7.035042 6.727610 46 H 4.595303 5.568495 4.590139 6.084960 3.764399 47 H 2.674648 8.952500 7.679116 9.101285 8.210234 48 H 2.674653 8.044135 6.782558 8.410856 6.042560 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982828 4.816679 0.000000 39 H 3.161978 4.703490 2.407631 0.000000 40 H 4.931720 6.133619 6.047651 4.950171 0.000000 41 H 4.514283 6.281912 4.762548 2.499037 4.299195 42 H 6.394122 7.165869 4.506810 5.344457 4.652654 43 H 6.815839 5.598874 6.651070 8.332547 9.348733 44 H 7.244159 8.325833 3.662558 4.640790 7.107316 45 H 8.026550 6.781281 7.418346 9.290126 11.169112 46 H 5.484973 4.852738 4.466836 6.038846 9.507875 47 H 9.749721 8.557205 8.798572 10.735909 13.276562 48 H 7.810241 7.145125 6.522437 8.103591 11.935204 41 42 43 44 45 41 H 0.000000 42 H 6.217616 0.000000 43 H 10.473559 7.597283 0.000000 44 H 5.767597 4.166306 9.282416 0.000000 45 H 11.639672 9.144848 2.246485 10.012273 0.000000 46 H 8.494059 8.085723 4.795916 7.557559 4.296970 47 H 13.190956 11.066835 4.697753 11.212825 2.451857 48 H 10.535534 10.230417 6.345084 9.101738 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760238 0.0623323 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4213803564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2421 761. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000455 -0.000002906 -0.000001985 2 9 0.000000295 -0.000002223 -0.000000722 3 9 -0.000000147 0.000001155 -0.000000182 4 8 -0.000000197 0.000001335 0.000000536 5 7 -0.000000041 -0.000001006 0.000002755 6 7 0.000000095 -0.000000188 -0.000001265 7 7 -0.000000249 0.000000255 0.000003455 8 7 -0.000000131 -0.000001120 0.000004831 9 7 -0.000000250 0.000002499 -0.000000052 10 6 -0.000000011 -0.000000041 0.000000135 11 6 0.000000097 -0.000000320 -0.000001551 12 6 0.000000061 -0.000001309 0.000001251 13 6 -0.000000053 0.000000339 -0.000000055 14 6 0.000000044 0.000001007 -0.000002641 15 6 0.000000211 -0.000001002 -0.000001508 16 6 0.000000115 -0.000000828 -0.000000333 17 6 -0.000000200 0.000001747 0.000000357 18 6 0.000000171 -0.000001038 -0.000001358 19 6 0.000000104 -0.000000560 -0.000000443 20 6 -0.000000284 0.000002065 0.000000265 21 6 0.000000040 -0.000001844 0.000003578 22 6 0.000000413 -0.000002579 -0.000001685 23 6 -0.000000072 0.000000915 -0.000000131 24 6 0.000000102 -0.000000314 -0.000001075 25 6 -0.000000314 0.000000176 0.000004752 26 6 0.000000261 -0.000001121 -0.000001182 27 6 -0.000000075 0.000001259 -0.000000770 28 6 0.000000116 -0.000000391 -0.000001004 29 6 -0.000000106 0.000001962 -0.000000369 30 6 -0.000000034 0.000001175 -0.000000577 31 6 -0.000000441 0.000001788 -0.000000152 32 1 0.000000280 -0.000001289 -0.000001993 33 1 0.000000071 -0.000001380 0.000001334 34 1 0.000000250 -0.000002366 0.000000806 35 1 -0.000000097 0.000001921 -0.000002257 36 1 -0.000000014 0.000001435 -0.000002685 37 1 0.000000142 0.000000677 -0.000003801 38 1 -0.000000255 0.000001427 0.000001640 39 1 -0.000000351 0.000002652 0.000000602 40 1 0.000000217 -0.000001477 -0.000000751 41 1 -0.000000412 0.000003195 0.000000500 42 1 0.000000175 -0.000002889 0.000003153 43 1 0.000000511 -0.000003465 -0.000001841 44 1 -0.000000455 0.000001025 0.000005611 45 1 0.000000389 -0.000002321 -0.000001466 46 1 -0.000000194 0.000001862 -0.000000608 47 1 0.000000158 -0.000001056 -0.000000995 48 1 -0.000000389 0.000003161 -0.000000121 ------------------------------------------------------------------- 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 0.000000217 RMS 0.000000029 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 46 DE= -1.55D-11 DEPred=-1.58D-12 R= 9.79D+00 Trust test= 9.79D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00027 0.00191 0.00250 0.00392 0.00471 Eigenvalues --- 0.00567 0.01002 0.01234 0.01416 0.01512 Eigenvalues --- 0.01810 0.01919 0.01960 0.02063 0.02073 Eigenvalues --- 0.02136 0.02150 0.02163 0.02170 0.02188 Eigenvalues --- 0.02191 0.02208 0.02214 0.02220 0.02237 Eigenvalues --- 0.02248 0.02269 0.02277 0.02291 0.02485 Eigenvalues --- 0.02523 0.02567 0.02904 0.03910 0.04680 Eigenvalues --- 0.04856 0.04953 0.05529 0.05571 0.05615 Eigenvalues --- 0.05700 0.05917 0.06363 0.06568 0.07120 Eigenvalues --- 0.07419 0.08217 0.08994 0.09350 0.12365 Eigenvalues --- 0.14240 0.14824 0.15147 0.15970 0.15997 Eigenvalues --- 0.16001 0.16002 0.16010 0.16019 0.16022 Eigenvalues --- 0.16036 0.16106 0.16603 0.16694 0.17265 Eigenvalues --- 0.17776 0.18676 0.19682 0.21188 0.22007 Eigenvalues --- 0.22536 0.22766 0.23339 0.23735 0.24081 Eigenvalues --- 0.24339 0.24611 0.24769 0.24984 0.25046 Eigenvalues --- 0.25152 0.25672 0.25968 0.26702 0.27578 Eigenvalues --- 0.28214 0.29091 0.29602 0.30711 0.31938 Eigenvalues --- 0.32322 0.32997 0.33845 0.34453 0.34483 Eigenvalues --- 0.34536 0.34611 0.34796 0.35168 0.35311 Eigenvalues --- 0.35408 0.35426 0.35460 0.35521 0.35572 Eigenvalues --- 0.35627 0.35703 0.35938 0.36075 0.36315 Eigenvalues --- 0.37211 0.41326 0.42017 0.42623 0.42927 Eigenvalues --- 0.43177 0.44217 0.45266 0.46101 0.46449 Eigenvalues --- 0.46858 0.47051 0.47569 0.47701 0.48121 Eigenvalues --- 0.48841 0.49521 0.51080 0.52021 0.53286 Eigenvalues --- 0.53485 0.54925 0.56811 0.57417 0.61807 Eigenvalues --- 0.62661 0.65861 1.27063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.59578802D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80470 0.19530 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 0.00000 0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65394 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 -0.00000 0.00000 0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 -0.00000 -0.00000 2.61654 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 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61853 -0.00000 -0.00000 -0.00000 -0.00000 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 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04207 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 -0.00000 -0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69914 -0.00000 -0.00000 -0.00000 -0.00000 2.69913 A1 1.56373 0.00000 0.00000 0.00000 0.00000 1.56373 A2 1.86931 0.00000 -0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 -0.00000 0.00000 0.00000 0.00000 2.09774 A4 1.91096 0.00000 0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 0.00000 -0.00000 0.00000 0.00000 2.27378 A6 1.95565 0.00000 -0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 0.00000 0.00000 0.00000 0.00000 1.79351 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 1.90864 0.00000 -0.00000 -0.00000 -0.00000 1.90864 A14 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A15 1.94170 -0.00000 0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 -0.00000 0.00000 0.00000 0.00000 1.96967 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92038 0.00000 -0.00000 0.00000 0.00000 1.92038 A19 1.90047 -0.00000 -0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 -0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89321 -0.00000 -0.00000 0.00000 0.00000 1.89321 A23 1.87753 -0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89622 -0.00000 -0.00000 -0.00000 -0.00000 1.89622 A25 1.94583 0.00000 0.00000 0.00000 0.00000 1.94583 A26 1.90580 0.00000 -0.00000 0.00000 0.00000 1.90580 A27 2.14683 0.00000 0.00000 0.00000 0.00000 2.14683 A28 2.10647 -0.00000 -0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 0.00000 -0.00000 0.00000 0.00000 2.02988 A30 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A31 1.93063 -0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 0.00000 -0.00000 -0.00000 -0.00000 1.92005 A33 1.89954 0.00000 -0.00000 0.00000 -0.00000 1.89954 A34 1.89642 -0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A36 1.98258 -0.00000 -0.00000 0.00000 0.00000 1.98258 A37 2.10891 -0.00000 -0.00000 -0.00000 -0.00000 2.10891 A38 2.19141 0.00000 0.00000 0.00000 0.00000 2.19141 A39 2.08243 0.00000 -0.00000 0.00000 0.00000 2.08243 A40 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 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 2.05652 -0.00000 0.00000 -0.00000 -0.00000 2.05652 A44 2.09267 -0.00000 -0.00000 0.00000 0.00000 2.09267 A45 2.00047 -0.00000 -0.00000 0.00000 0.00000 2.00047 A46 2.07748 0.00000 -0.00000 -0.00000 -0.00000 2.07748 A47 2.20524 0.00000 0.00000 0.00000 0.00000 2.20524 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A50 2.12402 -0.00000 -0.00000 -0.00000 -0.00000 2.12402 A51 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 A52 2.12154 0.00000 -0.00000 0.00000 0.00000 2.12154 A53 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A54 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 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0.00000 0.00000 -1.02534 D63 1.91816 0.00000 0.00000 0.00001 0.00002 1.91817 D64 -1.25074 0.00000 0.00000 0.00002 0.00002 -1.25072 D65 -2.18492 0.00000 0.00000 0.00001 0.00002 -2.18490 D66 0.92938 0.00000 0.00000 0.00002 0.00002 0.92939 D67 -0.11976 0.00000 0.00000 0.00001 0.00002 -0.11974 D68 2.99453 0.00000 0.00000 0.00002 0.00002 2.99455 D69 -0.00176 -0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D70 3.14074 -0.00000 -0.00000 -0.00000 -0.00000 3.14074 D71 3.13600 0.00000 -0.00000 -0.00000 -0.00000 3.13600 D72 -0.00468 -0.00000 -0.00000 -0.00000 -0.00000 -0.00469 D73 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D74 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 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 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 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-0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 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 0.000025 0.000004 NO Predicted change in Energy=-5.677864D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750569 -1.701808 2.561309 2 9 0 -3.564244 -1.135638 1.728434 3 9 0 -6.998811 -1.092789 -1.443536 4 8 0 -0.864751 0.296257 -1.249973 5 7 0 -2.135498 2.031953 0.742222 6 7 0 1.550920 -1.020051 0.227144 7 7 0 -1.833446 2.739968 -0.366277 8 7 0 -3.515213 3.729892 0.759045 9 7 0 8.659175 0.912025 -1.677935 10 6 0 -1.554879 -0.207065 -0.135192 11 6 0 -0.884133 -1.560274 0.255156 12 6 0 -1.433956 0.798777 1.032351 13 6 0 -3.029926 -0.450653 -0.476126 14 6 0 -0.801616 -2.504722 -0.945165 15 6 0 0.479662 -1.381941 0.865317 16 6 0 -3.962320 -0.898747 0.460015 17 6 0 -3.507821 -0.232466 -1.769782 18 6 0 2.650892 -0.965773 1.052944 19 6 0 -5.297011 -1.122063 0.166951 20 6 0 -4.838950 -0.442702 -2.115100 21 6 0 -3.139721 2.632617 1.396880 22 6 0 2.402108 -1.304649 2.359953 23 6 0 -5.712471 -0.884490 -1.134360 24 6 0 3.947689 -0.566703 0.488193 25 6 0 -2.690713 3.745940 -0.313044 26 6 0 5.110915 -0.519194 1.271035 27 6 0 4.033271 -0.222348 -0.868530 28 6 0 6.322936 -0.139945 0.719965 29 6 0 5.240436 0.158425 -1.431410 30 6 0 6.394697 0.201842 -0.638245 31 6 0 7.643006 0.593359 -1.211427 32 1 0 -1.525472 -2.012172 1.018083 33 1 0 -0.376763 1.029767 1.186541 34 1 0 -1.850112 0.392420 1.954129 35 1 0 -0.146599 -2.087159 -1.711246 36 1 0 -1.792589 -2.665243 -1.377416 37 1 0 -0.401468 -3.472672 -0.632667 38 1 0 -1.066347 1.250149 -1.305922 39 1 0 -2.801654 0.105004 -2.520019 40 1 0 -5.984066 -1.468809 0.929555 41 1 0 -5.197513 -0.270208 -3.123563 42 1 0 -3.552423 2.246662 2.318683 43 1 0 3.084732 -1.344402 3.196723 44 1 0 -2.712084 4.513915 -1.074177 45 1 0 5.076426 -0.781617 2.323151 46 1 0 3.134870 -0.257792 -1.474206 47 1 0 7.216261 -0.107087 1.334355 48 1 0 5.295604 0.423027 -2.482040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430783 0.000000 3 F 8.744288 4.675412 0.000000 4 O 4.596455 4.267141 6.292345 0.000000 5 N 5.057611 3.612141 6.180078 2.931942 0.000000 6 N 2.560016 5.332178 8.711737 3.122500 4.813492 7 N 5.914158 4.733265 6.521619 2.773268 1.349552 8 N 7.137816 4.961401 6.343901 4.780267 2.187897 9 N 9.346088 12.853336 15.787551 9.553402 11.119189 10 C 3.849736 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087694 6.363441 2.390083 3.835002 12 C 3.655514 2.960509 6.377746 2.405312 1.448123 13 C 5.008347 2.369553 4.135248 2.417581 2.906494 14 C 3.917819 4.081009 6.375513 2.818222 5.020751 15 C 1.747024 4.142319 7.832112 3.016330 4.302195 16 C 5.222228 1.350359 3.589072 3.734571 3.464956 17 C 6.249096 3.613366 3.610208 2.745099 3.649798 18 C 2.535378 6.254043 9.968215 4.388154 5.656186 19 C 6.530106 2.332573 2.343213 4.864590 4.502657 20 C 7.395733 4.108258 2.353425 4.133856 4.647242 21 C 5.939486 3.806559 6.069530 4.199988 1.340835 22 C 1.710515 6.002061 10.143407 5.125118 5.860020 23 C 7.489784 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634855 11.128082 5.188979 6.619872 25 C 7.055656 5.362880 6.576551 4.014011 2.087965 26 C 4.698510 8.709052 12.423501 6.536744 7.700551 27 C 4.972799 8.080875 11.081297 4.940149 6.762404 28 C 6.072993 9.988230 13.529879 7.465506 8.732855 29 C 6.289768 9.443601 12.303043 6.109438 7.914492 30 C 6.761451 10.323300 13.480008 7.285788 8.832849 31 C 8.185782 11.714720 14.740414 8.513031 10.074991 32 H 2.767352 2.330128 6.071431 3.302950 4.099168 33 H 3.259197 3.891357 7.434654 2.590901 2.072425 34 H 3.393818 2.307412 6.345004 3.353574 2.058697 35 H 4.382708 4.941364 6.929159 2.531636 5.190598 36 H 4.786378 3.889056 5.438909 3.106060 5.164698 37 H 3.829443 4.586903 7.060191 3.847145 5.932797 38 H 5.193333 4.597693 6.379845 0.976566 2.439097 39 H 6.457767 4.491111 4.495515 2.324045 3.846961 40 H 6.933414 2.569971 2.608190 5.837224 5.205949 41 H 8.351462 5.192149 2.596884 4.754371 5.442442 42 H 5.845085 3.433437 6.097854 4.874728 2.130494 43 H 2.445364 6.812366 11.102844 6.169545 6.683947 44 H 7.990115 6.363824 7.067362 4.607840 3.129200 45 H 4.429053 8.668344 12.652909 7.016168 7.901099 46 H 4.904636 7.477007 10.168070 4.044035 6.158917 47 H 6.771538 10.836627 14.517457 8.493774 9.611530 48 H 7.113904 9.932493 12.430962 6.283632 8.258679 6 7 8 9 10 6 N 0.000000 7 N 5.093508 0.000000 8 N 6.964954 2.252696 0.000000 9 N 7.608518 10.731119 12.731652 0.000000 10 C 3.230823 2.969176 4.488007 10.390347 0.000000 11 C 2.494415 4.447410 5.929784 10.046086 1.559950 12 C 3.586917 2.425691 3.605241 10.451305 1.545800 13 C 4.669363 3.409354 4.386127 11.829468 1.533406 14 C 3.018771 5.376482 7.009876 10.085518 2.550037 15 C 1.298392 4.884406 6.488540 8.867629 2.553568 16 C 5.519488 4.295941 4.659788 12.928722 2.574581 17 C 5.495349 3.689000 4.700564 12.221051 2.546864 18 C 1.376529 5.987987 7.756062 6.861727 4.435743 19 C 6.848955 5.214969 5.202581 14.223792 3.864204 20 C 6.830071 4.713897 5.236748 13.572980 3.841964 21 C 6.059074 2.196953 1.323571 12.313768 3.594825 22 C 2.313956 6.459967 7.932478 7.769753 4.805017 23 C 7.391137 5.364092 5.450270 14.493693 4.329297 24 C 2.453197 6.714590 8.615626 5.392295 5.549432 25 C 6.402961 1.322769 1.352565 11.777689 4.116794 26 C 3.743545 7.843920 9.629483 4.830628 6.819656 27 C 2.828233 6.591353 8.674607 4.831245 5.636083 28 C 4.877459 8.717821 10.571961 3.509213 7.924378 29 C 4.213329 7.605175 9.706434 3.509482 6.927486 30 C 5.069921 8.615010 10.611592 2.590980 7.975965 31 C 6.464217 9.753223 11.756975 1.162659 9.295163 32 H 3.327774 4.959248 6.082555 10.933732 2.142270 33 H 2.972903 2.730926 4.162127 9.479834 2.159789 34 H 4.067501 3.300840 3.916569 11.131352 2.193584 35 H 2.788843 5.287300 7.161562 9.302574 2.828771 36 H 4.057132 5.499126 6.959142 11.051087 2.764465 37 H 3.250606 6.381099 7.969266 10.119951 3.498861 38 H 3.788691 1.921181 4.050946 9.738506 1.932031 39 H 5.268543 3.538229 4.939761 11.520026 2.709102 40 H 7.580948 6.051499 5.757674 15.062931 4.726879 41 H 7.571713 5.289682 5.822850 13.981964 4.712020 42 H 6.410152 3.226026 2.152633 12.918101 4.004056 43 H 3.358003 7.318847 8.674676 7.741329 5.824189 44 H 7.105731 2.102383 2.149514 11.943352 4.950603 45 H 4.108441 8.208588 9.829365 5.631448 7.095616 46 H 2.446330 5.907473 8.069240 5.650480 4.877425 47 H 5.844272 9.638209 11.411307 3.492060 8.893956 48 H 4.841984 7.788968 9.953415 3.492752 7.268687 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526598 0.000000 14 C 1.529563 3.901734 3.066686 0.000000 15 C 1.504672 2.906090 3.870913 2.485992 0.000000 16 C 3.155125 3.098674 1.395172 3.813625 4.486529 17 C 3.570320 3.635427 1.396258 3.628593 4.915797 18 C 3.672370 4.449724 5.905514 4.275584 2.218702 19 C 4.435460 4.400198 2.450309 4.832922 5.824535 20 C 4.744224 4.800177 2.441080 4.681960 6.168686 21 C 4.896074 2.530906 3.609260 6.110987 5.431313 22 C 3.910869 4.571905 6.187055 4.756872 2.436331 23 C 5.069544 5.082687 2.795985 5.174693 6.526000 24 C 4.938420 5.578777 7.044891 5.326005 3.582464 25 C 5.634047 3.474952 4.213437 6.560414 6.142879 26 C 6.168992 6.680520 8.326497 6.619054 4.728366 27 C 5.218580 5.877637 7.077772 5.347077 4.120561 28 C 7.360383 7.819729 9.434151 7.689218 5.975579 29 C 6.580941 7.143366 8.347600 6.620814 5.505693 30 C 7.542187 8.027143 9.448574 7.694583 6.305292 31 C 8.916340 9.352432 10.749052 8.998925 7.715451 32 H 1.094343 2.812474 2.633321 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149371 2.579337 34 H 2.762723 1.089948 2.829995 4.230684 3.124374 35 H 2.165248 4.184881 3.537972 1.091002 2.743759 36 H 2.170609 4.234977 2.692162 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093023 2.718732 38 H 3.220037 2.409646 2.727074 3.781439 3.745973 39 H 3.761865 3.869270 2.130343 3.645681 4.943535 40 H 5.145143 5.084881 3.426299 5.607627 6.464631 41 H 5.628966 5.707776 3.426356 5.390954 7.026907 42 H 5.086323 2.870353 3.919116 6.387120 5.615758 43 H 4.944826 5.449427 7.188716 5.797005 3.496176 44 H 6.481073 4.457951 5.010552 7.275150 6.979255 45 H 6.356978 6.822674 8.582449 6.942791 4.859620 46 H 4.565034 5.317268 6.248045 4.563387 3.713113 47 H 8.300169 8.702761 10.410582 8.673593 6.872191 48 H 7.043782 7.601257 8.608220 6.936121 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640077 6.814343 0.000000 19 C 1.384615 2.782718 7.998661 0.000000 20 C 2.758201 1.391168 8.149101 2.424687 0.000000 21 C 3.744986 4.286251 6.826265 4.501583 4.967793 22 C 6.654357 7.289140 1.372954 8.007437 8.555816 23 C 2.367544 2.385241 8.645041 1.386527 1.385664 24 C 7.917025 7.797102 1.469654 9.266936 9.165017 25 C 4.877266 4.314796 7.252510 5.542620 5.040541 26 C 9.117313 9.143927 2.509723 10.483672 10.510546 27 C 8.133389 7.594763 2.481071 9.430582 8.962076 28 C 10.316484 10.141558 3.778462 11.674484 11.520285 29 C 9.454407 8.763521 3.760529 10.734627 10.120416 30 C 10.473073 9.976415 4.270775 11.793944 11.348628 31 C 11.819632 11.195298 5.699077 13.125801 12.557440 32 H 2.736673 3.856067 4.305599 3.967522 4.822780 33 H 4.135605 4.487383 3.628597 5.466149 5.742831 34 H 2.891525 4.123833 4.787051 4.167587 5.117539 35 H 4.548232 3.839417 4.089524 5.566487 4.988536 36 H 3.347296 3.002396 5.342226 4.128856 3.842419 37 H 4.527550 4.630486 4.294500 5.489180 5.574009 38 H 4.015338 2.893805 4.928734 5.069049 4.213437 39 H 3.351904 1.084164 6.606276 3.866821 2.148143 40 H 2.152417 3.866103 8.650478 1.083440 3.410881 41 H 3.842238 2.165457 8.917650 3.400447 1.084121 42 H 3.676447 4.781591 7.099503 4.361405 5.342871 43 H 7.572920 8.328525 2.219766 8.915300 9.581924 44 H 5.763137 4.862633 7.956955 6.323488 5.493190 45 H 9.229513 9.525910 2.744185 10.600627 10.868653 46 H 7.383911 6.649312 2.668700 8.633480 8.001672 47 H 11.240634 11.165004 4.653937 12.608528 12.543504 48 H 9.803668 8.856482 4.628107 11.027599 10.178080 21 22 23 24 25 21 C 0.000000 22 C 6.865963 0.000000 23 C 5.039470 8.844951 0.000000 24 C 7.828968 2.537099 9.800630 0.000000 25 C 2.089243 7.654422 5.589853 7.956711 0.000000 26 C 8.833048 3.023295 11.093468 1.402923 9.031393 27 C 8.045789 3.775602 9.771826 1.402355 7.827377 28 C 9.883684 4.406698 12.200160 2.424385 9.869806 29 C 9.184110 4.956927 11.006456 2.425259 8.776339 30 C 10.047663 5.215311 12.165926 2.801316 9.757615 31 C 11.279585 6.619985 13.437215 4.229636 10.841199 32 H 4.931871 4.210356 4.841036 5.685566 6.023748 33 H 3.201142 3.814252 6.125417 4.662327 3.870493 34 H 2.644258 4.596315 5.107552 6.056681 4.134341 35 H 6.394959 4.866507 5.723472 4.890042 6.515560 36 H 6.130156 5.780539 4.312265 6.390239 6.560700 37 H 6.992256 4.638549 5.929345 5.349406 7.579654 38 H 3.676307 5.656484 5.115914 5.626754 3.139003 39 H 4.673886 7.271890 3.372240 7.419849 4.259044 40 H 5.013022 8.508873 2.162160 9.982403 6.291568 41 H 5.752852 9.428322 2.144633 9.837042 5.505680 42 H 1.081205 6.933250 5.137454 8.216897 3.149026 43 H 7.602626 1.080619 9.816342 2.947142 8.460839 44 H 3.135009 8.473718 6.176466 8.520930 1.081465 45 H 8.945392 2.725232 11.329839 2.165019 9.368924 46 H 7.481182 4.041488 8.876017 2.146418 7.163489 47 H 10.712434 5.065774 13.185257 3.407462 10.756759 48 H 9.543742 5.899328 11.167074 3.408624 8.917821 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806953 6.136971 8.074133 7.515918 8.388943 33 H 5.702721 5.023893 6.817029 6.258261 7.061726 34 H 7.053620 6.554353 8.282831 7.860821 8.644860 35 H 6.244515 4.653924 7.180343 5.843039 7.012803 36 H 7.699233 6.337772 8.754307 7.578882 8.706216 37 H 6.537085 5.503376 7.625896 6.756770 7.725926 38 H 6.923138 5.325942 7.787046 6.401806 7.563856 39 H 8.796048 7.039231 9.685848 8.115611 9.387402 40 H 11.140780 10.253478 12.380312 11.584969 12.588997 41 H 11.208843 9.502359 12.145387 10.582905 11.865031 42 H 9.154286 8.590523 10.284674 9.784595 10.576857 43 H 2.914560 4.322616 4.251002 5.322139 5.296576 44 H 9.593306 8.244652 10.320317 9.074165 10.085508 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788795 0.000000 33 H 8.381969 3.255964 0.000000 34 H 10.009017 2.600700 1.779371 0.000000 35 H 8.253057 3.058782 4.262085 4.741860 0.000000 36 H 9.983812 2.497252 4.715033 4.522368 1.776206 37 H 9.032228 2.474151 4.856139 4.871244 1.774243 38 H 8.734594 4.031691 2.595470 3.460913 3.485376 39 H 10.537639 4.316160 4.524806 4.583235 3.536807 40 H 13.947525 4.492454 6.144166 4.647957 6.436785 41 H 13.010801 5.802719 6.595950 6.117772 5.550466 42 H 11.854650 4.892623 3.584327 2.543418 6.828028 43 H 6.630579 5.142603 4.653972 5.377106 5.922950 44 H 11.073278 6.955244 4.764857 5.186555 7.110678 45 H 4.579425 6.841237 5.857496 7.035017 6.727613 46 H 4.595302 5.568496 4.590092 6.084924 3.764414 47 H 2.674648 8.952501 7.679081 9.101249 8.210242 48 H 2.674653 8.044136 6.782504 8.410813 6.042576 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.982817 4.816676 0.000000 39 H 3.161965 4.703484 2.407629 0.000000 40 H 4.931739 6.133630 6.047648 4.950171 0.000000 41 H 4.514280 6.281909 4.762545 2.499037 4.299194 42 H 6.394137 7.165876 4.506814 5.344473 4.652666 43 H 6.815836 5.598870 6.651087 8.332554 9.348723 44 H 7.244152 8.325831 3.662557 4.640795 7.107307 45 H 8.026556 6.781294 7.418349 9.290131 11.169102 46 H 5.484983 4.852765 4.466814 6.038846 9.507872 47 H 9.749730 8.557226 8.798565 10.735912 13.276550 48 H 7.810255 7.145157 6.522407 8.103590 11.935199 41 42 43 44 45 41 H 0.000000 42 H 6.217636 0.000000 43 H 10.473561 7.597270 0.000000 44 H 5.767598 4.166306 9.282431 0.000000 45 H 11.639675 9.144809 2.246486 10.012262 0.000000 46 H 8.494065 8.085678 4.795916 7.557518 4.296970 47 H 13.190959 11.066778 4.697754 11.212792 2.451857 48 H 10.535541 10.230355 6.345085 9.101676 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760234 0.0623326 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4219808248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2950 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1628 992. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000497 -0.000002876 -0.000001890 2 9 0.000000326 -0.000002229 -0.000000708 3 9 -0.000000178 0.000001156 -0.000000212 4 8 -0.000000175 0.000001387 0.000000594 5 7 -0.000000103 -0.000000918 0.000002681 6 7 0.000000047 -0.000000177 -0.000001253 7 7 -0.000000258 0.000000311 0.000003554 8 7 -0.000000198 -0.000001132 0.000004880 9 7 -0.000000324 0.000002443 -0.000000006 10 6 -0.000000060 0.000000052 0.000000058 11 6 0.000000175 -0.000000375 -0.000001577 12 6 0.000000115 -0.000001350 0.000001167 13 6 -0.000000028 0.000000291 0.000000119 14 6 0.000000014 0.000001036 -0.000002608 15 6 0.000000199 -0.000000948 -0.000001605 16 6 0.000000236 -0.000000769 -0.000000442 17 6 -0.000000230 0.000001785 0.000000320 18 6 0.000000310 -0.000001037 -0.000001338 19 6 -0.000000024 -0.000000576 -0.000000542 20 6 -0.000000233 0.000002081 0.000000227 21 6 0.000000035 -0.000001884 0.000003530 22 6 0.000000361 -0.000002543 -0.000001729 23 6 -0.000000053 0.000000851 0.000000009 24 6 0.000000056 -0.000000321 -0.000001112 25 6 -0.000000205 0.000000112 0.000004666 26 6 0.000000165 -0.000001124 -0.000001197 27 6 -0.000000129 0.000001204 -0.000000570 28 6 0.000000101 -0.000000412 -0.000000958 29 6 -0.000000204 0.000001975 -0.000000455 30 6 -0.000000130 0.000001104 -0.000000468 31 6 -0.000000100 0.000001929 -0.000000349 32 1 0.000000254 -0.000001296 -0.000001962 33 1 0.000000101 -0.000001413 0.000001338 34 1 0.000000224 -0.000002375 0.000000808 35 1 -0.000000106 0.000001911 -0.000002251 36 1 -0.000000018 0.000001415 -0.000002702 37 1 0.000000156 0.000000657 -0.000003809 38 1 -0.000000261 0.000001373 0.000001702 39 1 -0.000000382 0.000002676 0.000000605 40 1 0.000000246 -0.000001484 -0.000000744 41 1 -0.000000407 0.000003198 0.000000515 42 1 0.000000157 -0.000002913 0.000003152 43 1 0.000000525 -0.000003464 -0.000001847 44 1 -0.000000464 0.000001042 0.000005639 45 1 0.000000346 -0.000002344 -0.000001468 46 1 -0.000000197 0.000001879 -0.000000638 47 1 0.000000189 -0.000001068 -0.000001000 48 1 -0.000000366 0.000003160 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 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 0.000000104 RMS 0.000000029 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 47 DE= 4.87D-11 DEPred=-5.68D-12 R=-8.57D+00 Trust test=-8.57D+00 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00028 0.00175 0.00275 0.00371 0.00469 Eigenvalues --- 0.00554 0.01001 0.01233 0.01406 0.01514 Eigenvalues --- 0.01805 0.01915 0.01948 0.02062 0.02073 Eigenvalues --- 0.02137 0.02150 0.02162 0.02170 0.02185 Eigenvalues --- 0.02194 0.02207 0.02214 0.02221 0.02238 Eigenvalues --- 0.02247 0.02269 0.02276 0.02290 0.02486 Eigenvalues --- 0.02523 0.02543 0.02875 0.03913 0.04682 Eigenvalues --- 0.04863 0.04953 0.05526 0.05572 0.05604 Eigenvalues --- 0.05704 0.05912 0.06383 0.06568 0.07095 Eigenvalues --- 0.07453 0.08199 0.09001 0.09351 0.12280 Eigenvalues --- 0.13905 0.14516 0.15125 0.15970 0.15997 Eigenvalues --- 0.16000 0.16002 0.16010 0.16019 0.16020 Eigenvalues --- 0.16062 0.16108 0.16588 0.16678 0.17180 Eigenvalues --- 0.17834 0.18651 0.19202 0.21304 0.21984 Eigenvalues --- 0.22527 0.22668 0.23327 0.23670 0.24145 Eigenvalues --- 0.24333 0.24611 0.24800 0.24984 0.25047 Eigenvalues --- 0.25103 0.25668 0.25997 0.26625 0.27643 Eigenvalues --- 0.28310 0.29280 0.29819 0.30737 0.31969 Eigenvalues --- 0.32388 0.32863 0.33852 0.34450 0.34485 Eigenvalues --- 0.34536 0.34607 0.34793 0.35150 0.35287 Eigenvalues --- 0.35408 0.35427 0.35455 0.35519 0.35584 Eigenvalues --- 0.35640 0.35714 0.35933 0.36145 0.36273 Eigenvalues --- 0.37252 0.41358 0.41958 0.42607 0.42948 Eigenvalues --- 0.43164 0.44081 0.45228 0.46143 0.46456 Eigenvalues --- 0.46902 0.47082 0.47574 0.47699 0.48105 Eigenvalues --- 0.48893 0.49592 0.51050 0.52170 0.53381 Eigenvalues --- 0.53485 0.55186 0.56905 0.57425 0.61888 Eigenvalues --- 0.62675 0.65930 1.26916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.48942995D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.79400725D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 -0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 0.00000 0.00000 0.00000 0.00000 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 0.00000 0.00000 0.00000 0.00000 2.64785 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69913 0.00000 0.00000 0.00000 0.00000 2.69913 A1 1.56373 -0.00000 0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.196597D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701753 2.561321 2 9 0 -3.564251 -1.135666 1.728420 3 9 0 -6.998796 -1.092816 -1.443574 4 8 0 -0.864751 0.296287 -1.249952 5 7 0 -2.135530 2.031955 0.742246 6 7 0 1.550926 -1.020038 0.227144 7 7 0 -1.833469 2.739986 -0.366241 8 7 0 -3.515263 3.729879 0.759067 9 7 0 8.659201 0.911940 -1.677966 10 6 0 -1.554882 -0.207050 -0.135181 11 6 0 -0.884127 -1.560256 0.255162 12 6 0 -1.433979 0.798783 1.032372 13 6 0 -3.029925 -0.450649 -0.476127 14 6 0 -0.801603 -2.504699 -0.945162 15 6 0 0.479667 -1.381915 0.865323 16 6 0 -3.962321 -0.898764 0.460001 17 6 0 -3.507813 -0.232451 -1.769784 18 6 0 2.650898 -0.965750 1.052944 19 6 0 -5.297008 -1.122091 0.166925 20 6 0 -4.838938 -0.442697 -2.115114 21 6 0 -3.139769 2.632601 1.396895 22 6 0 2.402113 -1.304602 2.359959 23 6 0 -5.712460 -0.884507 -1.134386 24 6 0 3.947699 -0.566699 0.488186 25 6 0 -2.690747 3.745947 -0.313009 26 6 0 5.110921 -0.519174 1.271032 27 6 0 4.033287 -0.222381 -0.868545 28 6 0 6.322947 -0.139947 0.719956 29 6 0 5.240456 0.158370 -1.431432 30 6 0 6.394715 0.201801 -0.638264 31 6 0 7.643029 0.593295 -1.211452 32 1 0 -1.525462 -2.012162 1.018088 33 1 0 -0.376789 1.029782 1.186573 34 1 0 -1.850140 0.392415 1.954143 35 1 0 -0.146592 -2.087127 -1.711243 36 1 0 -1.792576 -2.665228 -1.377413 37 1 0 -0.401445 -3.472647 -0.632669 38 1 0 -1.066351 1.250178 -1.305892 39 1 0 -2.801645 0.105036 -2.520012 40 1 0 -5.984064 -1.468854 0.929519 41 1 0 -5.197495 -0.270194 -3.123578 42 1 0 -3.552481 2.246631 2.318688 43 1 0 3.084736 -1.344344 3.196729 44 1 0 -2.712114 4.513932 -1.074134 45 1 0 5.076426 -0.781568 2.323154 46 1 0 3.134889 -0.257837 -1.474224 47 1 0 7.216270 -0.107077 1.334348 48 1 0 5.295630 0.422942 -2.482068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430788 0.000000 3 F 8.744295 4.675412 0.000000 4 O 4.596436 4.267141 6.292346 0.000000 5 N 5.057588 3.612147 6.180078 2.931941 0.000000 6 N 2.560016 5.332189 8.711736 3.122502 4.813518 7 N 5.914129 4.733274 6.521628 2.773270 1.349552 8 N 7.137794 4.961409 6.343896 4.780265 2.187897 9 N 9.346088 12.853363 15.787554 9.553423 11.119266 10 C 3.849724 2.893596 5.668569 1.404402 2.473899 11 C 2.830306 3.087691 6.363441 2.390082 3.835002 12 C 3.655493 2.960513 6.377746 2.405311 1.448123 13 C 5.008344 2.369553 4.135248 2.417581 2.906493 14 C 3.917830 4.080995 6.375503 2.818228 5.020751 15 C 1.747025 4.142325 7.832113 3.016323 4.302198 16 C 5.222231 1.350359 3.589072 3.734572 3.464960 17 C 6.249093 3.613366 3.610208 2.745099 3.649794 18 C 2.535378 6.254057 9.968217 4.388149 5.656206 19 C 6.530112 2.332573 2.343213 4.864590 4.502660 20 C 7.395734 4.108258 2.353425 4.133856 4.647239 21 C 5.939467 3.806564 6.069522 4.199985 1.340835 22 C 1.710515 6.002073 10.143412 5.125104 5.860018 23 C 7.489788 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634874 11.128084 5.188982 6.619911 25 C 7.055628 5.362890 6.576557 4.014011 2.087965 26 C 4.698509 8.709069 12.423503 6.536742 7.700580 27 C 4.972800 8.080898 11.081299 4.940168 6.762468 28 C 6.072992 9.988251 13.529881 7.465510 8.732897 29 C 6.289769 9.443626 12.303045 6.109461 7.914567 30 C 6.761450 10.323324 13.480011 7.285803 8.832912 31 C 8.185781 11.714746 14.740417 8.513049 10.075063 32 H 2.767355 2.330124 6.071438 3.302950 4.099165 33 H 3.259165 3.891359 7.434653 2.590902 2.072425 34 H 3.393805 2.307414 6.345002 3.353573 2.058697 35 H 4.382718 4.941352 6.929142 2.531640 5.190599 36 H 4.786387 3.889035 5.438896 3.106071 5.164698 37 H 3.829462 4.586890 7.060184 3.847148 5.932797 38 H 5.193307 4.597695 6.379850 0.976566 2.439095 39 H 6.457760 4.491111 4.495515 2.324045 3.846954 40 H 6.933423 2.569971 2.608191 5.837224 5.205954 41 H 8.351463 5.192149 2.596884 4.754371 5.442437 42 H 5.845073 3.433437 6.097837 4.874723 2.130494 43 H 2.445364 6.812379 11.102851 6.169528 6.683940 44 H 7.990085 6.363835 7.067372 4.607840 3.129200 45 H 4.429049 8.668356 12.652909 7.016156 7.901107 46 H 4.904639 7.477031 10.168073 4.044065 6.158993 47 H 6.771536 10.836647 14.517460 8.493774 9.611566 48 H 7.113905 9.932520 12.430965 6.283664 8.258768 6 7 8 9 10 6 N 0.000000 7 N 5.093527 0.000000 8 N 6.964979 2.252696 0.000000 9 N 7.608519 10.731193 12.731751 0.000000 10 C 3.230832 2.969178 4.488005 10.390372 0.000000 11 C 2.494415 4.447412 5.929784 10.046086 1.559951 12 C 3.586943 2.425691 3.605241 10.451365 1.545800 13 C 4.669367 3.409360 4.386124 11.829486 1.533406 14 C 3.018761 5.376487 7.009873 10.085497 2.550037 15 C 1.298392 4.884404 6.488544 8.867630 2.553567 16 C 5.519495 4.295950 4.659790 12.928742 2.574581 17 C 5.495349 3.689003 4.700554 12.221060 2.546863 18 C 1.376529 5.987997 7.756085 6.861727 4.435748 19 C 6.848959 5.214979 5.202582 14.223807 3.864204 20 C 6.830070 4.713902 5.236738 13.572984 3.841964 21 C 6.059102 2.196953 1.323571 12.313860 3.594822 22 C 2.313956 6.459954 7.932477 7.769752 4.805013 23 C 7.391138 5.364100 5.450266 14.493701 4.329297 24 C 2.453197 6.714619 8.615670 5.392295 5.549444 25 C 6.402982 1.322769 1.352565 11.777777 4.116795 26 C 3.743545 7.843936 9.629518 4.830628 6.819662 27 C 2.828234 6.591415 8.674681 4.831245 5.636107 28 C 4.877459 8.717853 10.572014 3.509213 7.924390 29 C 4.213330 7.605247 9.706523 3.509482 6.927512 30 C 5.069922 8.615067 10.611670 2.590980 7.975986 31 C 6.464218 9.753290 11.757066 1.162659 9.295186 32 H 3.327772 4.959248 6.082552 10.933730 2.142270 33 H 2.972937 2.730924 4.162128 9.479905 2.159789 34 H 4.067530 3.300840 3.916569 11.131414 2.193583 35 H 2.788833 5.287306 7.161560 9.302554 2.828771 36 H 4.057124 5.499134 6.959138 11.051068 2.764467 37 H 3.250588 6.381103 7.969264 10.119909 3.498861 38 H 3.788697 1.921182 4.050943 9.738543 1.932030 39 H 5.268541 3.538228 4.939747 11.520031 2.709102 40 H 7.580953 6.051510 5.757679 15.062948 4.726879 41 H 7.571710 5.289685 5.822836 13.981962 4.712020 42 H 6.410184 3.226026 2.152633 12.918197 4.004051 43 H 3.358003 7.318828 8.674672 7.741326 5.824184 44 H 7.105748 2.102383 2.149514 11.943440 4.950605 45 H 4.108440 8.208583 9.829377 5.631449 7.095614 46 H 2.446332 5.907549 8.069324 5.650480 4.877455 47 H 5.844272 9.638233 11.411353 3.492060 8.893965 48 H 4.841985 7.789060 9.953523 3.492752 7.268720 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901735 3.066681 0.000000 15 C 1.504671 2.906095 3.870914 2.485992 0.000000 16 C 3.155124 3.098675 1.395172 3.813613 4.486533 17 C 3.570323 3.635424 1.396258 3.628593 4.915797 18 C 3.672370 4.449744 5.905518 4.275577 2.218702 19 C 4.435459 4.400198 2.450309 4.832909 5.824538 20 C 4.744226 4.800175 2.441080 4.681956 6.168686 21 C 4.896073 2.530906 3.609254 6.110983 5.431319 22 C 3.910869 4.571905 6.187055 4.756875 2.436332 23 C 5.069545 5.082687 2.795985 5.174683 6.526001 24 C 4.938420 5.578811 7.044898 5.325993 3.582464 25 C 5.634047 3.474952 4.213440 6.560417 6.142879 26 C 6.168991 6.680546 8.326502 6.619046 4.728365 27 C 5.218581 5.877692 7.077786 5.347056 4.120562 28 C 7.360383 7.819765 9.434160 7.689206 5.975578 29 C 6.580942 7.143427 8.347617 6.620791 5.505694 30 C 7.542188 8.027195 9.448588 7.694565 6.305293 31 C 8.916340 9.352489 10.749068 8.998905 7.715452 32 H 1.094343 2.812470 2.633326 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149376 2.579341 34 H 2.762724 1.089948 2.829993 4.230682 3.124384 35 H 2.165248 4.184885 3.537963 1.091002 2.743759 36 H 2.170609 4.234976 2.692156 1.092994 3.440907 37 H 2.162975 4.699319 4.008226 1.093024 2.718731 38 H 3.220037 2.409644 2.727076 3.781445 3.745965 39 H 3.761869 3.869266 2.130343 3.645687 4.943533 40 H 5.145141 5.084883 3.426299 5.607612 6.464635 41 H 5.628968 5.707773 3.426356 5.390953 7.026907 42 H 5.086319 2.870353 3.919104 6.387111 5.615767 43 H 4.944826 5.449424 7.188716 5.797010 3.496177 44 H 6.481074 4.457951 5.010557 7.275154 6.979252 45 H 6.356976 6.822683 8.582448 6.942788 4.859617 46 H 4.565036 5.317332 6.248064 4.563361 3.713116 47 H 8.300168 8.702791 10.410589 8.673583 6.872191 48 H 7.043784 7.601327 8.608241 6.936095 6.136450 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640085 6.814342 0.000000 19 C 1.384615 2.782718 7.998668 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744984 4.286239 6.826292 4.501580 4.967781 22 C 6.654364 7.289137 1.372954 8.007445 8.555815 23 C 2.367544 2.385241 8.645044 1.386527 1.385664 24 C 7.917036 7.797103 1.469654 9.266945 9.165016 25 C 4.877273 4.314794 7.252523 5.542628 5.040540 26 C 9.117323 9.143925 2.509722 10.483680 10.510544 27 C 8.133405 7.594770 2.481072 9.430593 8.962078 28 C 10.316497 10.141559 3.778462 11.674494 11.520285 29 C 9.454425 8.763529 3.760529 10.734639 10.120419 30 C 10.473090 9.976421 4.270775 11.793956 11.348630 31 C 11.819650 11.195306 5.699077 13.125815 12.557443 32 H 2.736676 3.856076 4.305599 3.967526 4.822789 33 H 4.135605 4.487381 3.628622 5.466149 5.742830 34 H 2.891524 4.123830 4.787078 4.167586 5.117536 35 H 4.548219 3.839409 4.089519 5.566470 4.988524 36 H 3.347279 3.002399 5.342221 4.128837 3.842417 37 H 4.527541 4.630488 4.294488 5.489171 5.574009 38 H 4.015342 2.893807 4.928731 5.069053 4.213440 39 H 3.351904 1.084164 6.606271 3.866821 2.148143 40 H 2.152417 3.866103 8.650487 1.083440 3.410881 41 H 3.842238 2.165457 8.917646 3.400447 1.084121 42 H 3.676439 4.781574 7.099536 4.361393 5.342851 43 H 7.572927 8.328521 2.219766 8.915309 9.581923 44 H 5.763147 4.862634 7.956964 6.323500 5.493195 45 H 9.229519 9.525904 2.744183 10.600633 10.868648 46 H 7.383928 6.649322 2.668701 8.633492 8.001676 47 H 11.240646 11.165004 4.653936 12.608539 12.543502 48 H 9.803689 8.856494 4.628107 11.027613 10.178086 21 22 23 24 25 21 C 0.000000 22 C 6.865968 0.000000 23 C 5.039462 8.844955 0.000000 24 C 7.829015 2.537098 9.800633 0.000000 25 C 2.089242 7.654412 5.589859 7.956745 0.000000 26 C 8.833087 3.023293 11.093471 1.402923 9.031416 27 C 8.045861 3.775602 9.771831 1.402355 7.827444 28 C 9.883738 4.406696 12.200164 2.424385 9.869847 29 C 9.184195 4.956926 11.006462 2.425259 8.776421 30 C 10.047738 5.215310 12.165932 2.801316 9.757683 31 C 11.279671 6.619984 13.437222 4.229636 10.841279 32 H 4.931867 4.210357 4.841044 5.685565 6.023747 33 H 3.201144 3.814246 6.125417 4.662370 3.870491 34 H 2.644258 4.596325 5.107549 6.056720 4.134341 35 H 6.394957 4.866511 5.723456 4.890031 6.515561 36 H 6.130148 5.780541 4.312253 6.390229 6.560704 37 H 6.992253 4.638553 5.929340 5.349383 7.579656 38 H 3.676304 5.656466 5.115918 5.626762 3.139003 39 H 4.673872 7.271883 3.372240 7.419846 4.259037 40 H 5.013022 8.508884 2.162160 9.982413 6.291579 41 H 5.752837 9.428319 2.144633 9.837038 5.505677 42 H 1.081205 6.933264 5.137437 8.216949 3.149026 43 H 7.602628 1.080619 9.816347 2.947141 8.460823 44 H 3.135009 8.473703 6.176475 8.520960 1.081465 45 H 8.945411 2.725228 11.329839 2.165018 9.368924 46 H 7.481262 4.041489 8.876023 2.146418 7.163570 47 H 10.712483 5.065772 13.185261 3.407462 10.756791 48 H 9.543841 5.899328 11.167082 3.408624 8.917925 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136970 8.074132 7.515917 8.388942 33 H 5.702751 5.023962 6.817072 6.258335 7.061788 34 H 7.053652 6.554407 8.282873 7.860881 8.644914 35 H 6.244509 4.653902 7.180333 5.843016 7.012786 36 H 7.699226 6.337754 8.754297 7.578863 8.706200 37 H 6.537069 5.503337 7.625873 6.756727 7.725891 38 H 6.923138 5.325976 7.787056 6.401846 7.563883 39 H 8.796042 7.039235 9.685845 8.115617 9.387405 40 H 11.140791 10.253490 12.380325 11.584982 12.589011 41 H 11.208837 9.502357 12.145382 10.582904 11.865028 42 H 9.154332 8.590597 10.284735 9.784681 10.576937 43 H 2.914557 4.322615 4.250998 5.322138 5.296574 44 H 9.593323 8.244717 10.320353 9.074247 10.085573 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382036 3.255957 0.000000 34 H 10.009076 2.600693 1.779371 0.000000 35 H 8.253038 3.058782 4.262095 4.741862 0.000000 36 H 9.983794 2.497252 4.715037 4.522362 1.776205 37 H 9.032189 2.474152 4.856142 4.871244 1.774243 38 H 8.734628 4.031690 2.595468 3.460911 3.485380 39 H 10.537643 4.316169 4.524804 4.583231 3.536805 40 H 13.947541 4.492456 6.144167 4.647957 6.436767 41 H 13.010799 5.802729 6.595949 6.117768 5.550455 42 H 11.854739 4.892616 3.584330 2.543418 6.828022 43 H 6.630576 5.142605 4.653961 5.377114 5.922955 44 H 11.073357 6.955245 4.764855 5.186555 7.110681 45 H 4.579426 6.841235 5.857505 7.035035 6.727612 46 H 4.595302 5.568496 4.590173 6.084984 3.764385 47 H 2.674648 8.952499 7.679117 9.101287 8.210235 48 H 2.674653 8.044136 6.782590 8.410881 6.042549 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982829 4.816680 0.000000 39 H 3.161980 4.703491 2.407630 0.000000 40 H 4.931716 6.133617 6.047652 4.950171 0.000000 41 H 4.514283 6.281912 4.762548 2.499037 4.299194 42 H 6.394121 7.165869 4.506810 5.344455 4.652657 43 H 6.815840 5.598877 6.651065 8.332545 9.348737 44 H 7.244161 8.325834 3.662558 4.640791 7.107321 45 H 8.026553 6.781288 7.418334 9.290120 11.169111 46 H 5.484962 4.852718 4.466863 6.038855 9.507884 47 H 9.749722 8.557207 8.798569 10.735906 13.276564 48 H 7.810231 7.145107 6.522462 8.103601 11.935213 41 42 43 44 45 41 H 0.000000 42 H 6.217615 0.000000 43 H 10.473558 7.597283 0.000000 44 H 5.767599 4.166306 9.282410 0.000000 45 H 11.639667 9.144837 2.246481 10.012255 0.000000 46 H 8.494065 8.085756 4.795916 7.557598 4.296969 47 H 13.190954 11.066836 4.697751 11.212819 2.451858 48 H 10.535541 10.230452 6.345083 9.101782 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760239 0.0623322 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4209666537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1445 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1628 992. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000430 -0.000002913 -0.000001952 2 9 0.000000322 -0.000002202 -0.000000772 3 9 -0.000000176 0.000001151 -0.000000191 4 8 -0.000000132 0.000001378 0.000000515 5 7 0.000000147 -0.000001017 0.000002594 6 7 0.000000142 -0.000000202 -0.000001142 7 7 -0.000000332 0.000000389 0.000003400 8 7 -0.000000048 -0.000001069 0.000004638 9 7 -0.000000333 0.000002487 0.000000015 10 6 0.000000025 -0.000000107 0.000000091 11 6 0.000000110 -0.000000265 -0.000001579 12 6 0.000000048 -0.000001395 0.000001224 13 6 0.000000039 0.000000379 0.000000006 14 6 0.000000029 0.000001033 -0.000002600 15 6 0.000000308 -0.000000982 -0.000001548 16 6 0.000000166 -0.000000881 -0.000000086 17 6 -0.000000324 0.000001762 0.000000182 18 6 0.000000213 -0.000001003 -0.000001437 19 6 -0.000000062 -0.000000554 -0.000000573 20 6 -0.000000314 0.000002042 0.000000302 21 6 -0.000000115 -0.000001758 0.000003666 22 6 0.000000377 -0.000002580 -0.000001782 23 6 0.000000072 0.000000950 -0.000000153 24 6 0.000000038 -0.000000349 -0.000001047 25 6 -0.000000310 0.000000066 0.000004859 26 6 0.000000174 -0.000001130 -0.000001251 27 6 -0.000000102 0.000001238 -0.000000647 28 6 0.000000051 -0.000000455 -0.000000881 29 6 -0.000000209 0.000001972 -0.000000447 30 6 -0.000000130 0.000001137 -0.000000479 31 6 -0.000000090 0.000001896 -0.000000374 32 1 0.000000218 -0.000001317 -0.000001966 33 1 0.000000088 -0.000001377 0.000001325 34 1 0.000000198 -0.000002412 0.000000905 35 1 -0.000000094 0.000001926 -0.000002261 36 1 -0.000000049 0.000001423 -0.000002699 37 1 0.000000152 0.000000678 -0.000003802 38 1 -0.000000271 0.000001428 0.000001647 39 1 -0.000000359 0.000002645 0.000000599 40 1 0.000000246 -0.000001475 -0.000000721 41 1 -0.000000377 0.000003192 0.000000549 42 1 0.000000145 -0.000002932 0.000003260 43 1 0.000000468 -0.000003473 -0.000001816 44 1 -0.000000457 0.000000987 0.000005651 45 1 0.000000463 -0.000002316 -0.000001483 46 1 -0.000000201 0.000001881 -0.000000611 47 1 0.000000193 -0.000001066 -0.000000991 48 1 -0.000000376 0.000003190 -0.000000136 ------------------------------------------------------------------- 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 0.000000181 RMS 0.000000052 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 48 DE= -2.82D-11 DEPred=-6.20D-12 R= 4.55D+00 Trust test= 4.55D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00040 0.00190 0.00236 0.00396 0.00457 Eigenvalues --- 0.00566 0.00993 0.01224 0.01410 0.01514 Eigenvalues --- 0.01811 0.01922 0.01947 0.02060 0.02073 Eigenvalues --- 0.02137 0.02150 0.02163 0.02168 0.02189 Eigenvalues --- 0.02195 0.02207 0.02214 0.02221 0.02237 Eigenvalues --- 0.02247 0.02269 0.02276 0.02290 0.02485 Eigenvalues --- 0.02523 0.02580 0.02871 0.03892 0.04700 Eigenvalues --- 0.04891 0.04961 0.05537 0.05592 0.05603 Eigenvalues --- 0.05703 0.05904 0.06379 0.06572 0.07099 Eigenvalues --- 0.07478 0.08192 0.08916 0.09310 0.12289 Eigenvalues --- 0.13787 0.14060 0.15142 0.15959 0.15995 Eigenvalues --- 0.16001 0.16002 0.16006 0.16012 0.16019 Eigenvalues --- 0.16026 0.16109 0.16601 0.16697 0.17151 Eigenvalues --- 0.17797 0.18717 0.19219 0.21109 0.21950 Eigenvalues --- 0.22516 0.22702 0.23253 0.23665 0.24048 Eigenvalues --- 0.24322 0.24608 0.24749 0.24984 0.25065 Eigenvalues --- 0.25131 0.25634 0.25888 0.26604 0.27690 Eigenvalues --- 0.28217 0.28812 0.29412 0.30876 0.31798 Eigenvalues --- 0.32138 0.32807 0.33888 0.34450 0.34484 Eigenvalues --- 0.34536 0.34604 0.34796 0.35148 0.35248 Eigenvalues --- 0.35407 0.35423 0.35454 0.35521 0.35584 Eigenvalues --- 0.35621 0.35663 0.35943 0.36099 0.36266 Eigenvalues --- 0.37248 0.41328 0.41917 0.42467 0.42961 Eigenvalues --- 0.43174 0.44061 0.45160 0.46183 0.46370 Eigenvalues --- 0.46670 0.46911 0.47567 0.47697 0.48065 Eigenvalues --- 0.48838 0.49605 0.50167 0.52050 0.53279 Eigenvalues --- 0.53477 0.55184 0.56694 0.57514 0.61569 Eigenvalues --- 0.62515 0.66069 1.26848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.49326571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08291 0.91709 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 0.00000 0.00000 3.30140 R2 3.23241 -0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 -0.00000 0.00000 2.65393 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 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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 3.13805 -0.00000 -0.00000 0.00000 0.00000 3.13805 D101 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14105 D102 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D103 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D104 -3.13970 -0.00000 0.00000 0.00000 0.00000 -3.13970 D105 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 D106 0.00075 -0.00000 -0.00000 0.00000 -0.00000 0.00075 D107 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D108 -3.14059 0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D109 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14114 -0.00000 -0.00000 0.00000 0.00000 -3.14114 D111 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D112 -0.00113 0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D113 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D114 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D115 3.14041 -0.00000 -0.00000 0.00000 -0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14097 0.00000 -0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 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=-1.092496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701767 2.561321 2 9 0 -3.564248 -1.135653 1.728425 3 9 0 -6.998799 -1.092810 -1.443563 4 8 0 -0.864748 0.296277 -1.249957 5 7 0 -2.135521 2.031956 0.742236 6 7 0 1.550925 -1.020042 0.227147 7 7 0 -1.833461 2.739981 -0.366255 8 7 0 -3.515254 3.729880 0.759049 9 7 0 8.659191 0.911968 -1.677960 10 6 0 -1.554880 -0.207054 -0.135183 11 6 0 -0.884128 -1.560260 0.255164 12 6 0 -1.433972 0.798783 1.032365 13 6 0 -3.029923 -0.450650 -0.476126 14 6 0 -0.801607 -2.504708 -0.945157 15 6 0 0.479666 -1.381921 0.865325 16 6 0 -3.962319 -0.898757 0.460006 17 6 0 -3.507813 -0.232457 -1.769784 18 6 0 2.650897 -0.965757 1.052947 19 6 0 -5.297008 -1.122082 0.166933 20 6 0 -4.838939 -0.442701 -2.115110 21 6 0 -3.139760 2.632605 1.396883 22 6 0 2.402112 -1.304615 2.359960 23 6 0 -5.712461 -0.884503 -1.134379 24 6 0 3.947696 -0.566701 0.488190 25 6 0 -2.690739 3.745943 -0.313028 26 6 0 5.110925 -0.519200 1.271028 27 6 0 4.033277 -0.222352 -0.868534 28 6 0 6.322949 -0.139966 0.719953 29 6 0 5.240444 0.158406 -1.431420 30 6 0 6.394708 0.201814 -0.638259 31 6 0 7.643020 0.593316 -1.211448 32 1 0 -1.525465 -2.012162 1.018091 33 1 0 -0.376782 1.029780 1.186563 34 1 0 -1.850132 0.392421 1.954139 35 1 0 -0.146597 -2.087139 -1.711241 36 1 0 -1.792581 -2.665237 -1.377405 37 1 0 -0.401450 -3.472654 -0.632661 38 1 0 -1.066347 1.250169 -1.305901 39 1 0 -2.801645 0.105023 -2.520015 40 1 0 -5.984063 -1.468838 0.929531 41 1 0 -5.197497 -0.270203 -3.123574 42 1 0 -3.552470 2.246640 2.318678 43 1 0 3.084735 -1.344359 3.196731 44 1 0 -2.712107 4.513923 -1.074156 45 1 0 5.076437 -0.781621 2.323145 46 1 0 3.134874 -0.257790 -1.474207 47 1 0 7.216275 -0.107115 1.334339 48 1 0 5.295611 0.423003 -2.482051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430787 0.000000 3 F 8.744293 4.675413 0.000000 4 O 4.596442 4.267140 6.292346 0.000000 5 N 5.057597 3.612144 6.180077 2.931941 0.000000 6 N 2.560016 5.332185 8.711736 3.122500 4.813511 7 N 5.914140 4.733270 6.521625 2.773269 1.349552 8 N 7.137804 4.961401 6.343888 4.780263 2.187897 9 N 9.346089 12.853353 15.787549 9.553412 11.119241 10 C 3.849728 2.893595 5.668569 1.404402 2.473898 11 C 2.830305 3.087690 6.363441 2.390083 3.835002 12 C 3.655502 2.960510 6.377746 2.405311 1.448123 13 C 5.008345 2.369552 4.135248 2.417581 2.906492 14 C 3.917826 4.080997 6.375503 2.818227 5.020751 15 C 1.747025 4.142322 7.832112 3.016324 4.302198 16 C 5.222230 1.350359 3.589072 3.734571 3.464957 17 C 6.249095 3.613366 3.610209 2.745100 3.649794 18 C 2.535378 6.254052 9.968217 4.388150 5.656202 19 C 6.530111 2.332573 2.343213 4.864590 4.502658 20 C 7.395734 4.108258 2.353425 4.133857 4.647239 21 C 5.939476 3.806557 6.069517 4.199984 1.340835 22 C 1.710515 6.002070 10.143411 5.125108 5.860021 23 C 7.489787 3.587972 1.339272 4.990784 4.982160 24 C 3.975909 7.634867 11.128082 5.188979 6.619901 25 C 7.055639 5.362884 6.576550 4.014010 2.087965 26 C 4.698510 8.709067 12.423504 6.536745 7.700584 27 C 4.972799 8.080885 11.081293 4.940153 6.762436 28 C 6.072993 9.988247 13.529880 7.465510 8.732894 29 C 6.289768 9.443613 12.303038 6.109444 7.914532 30 C 6.761451 10.323315 13.480007 7.285795 8.832892 31 C 8.185782 11.714736 14.740412 8.513039 10.075039 32 H 2.767354 2.330124 6.071436 3.302950 4.099165 33 H 3.259177 3.891357 7.434653 2.590901 2.072425 34 H 3.393811 2.307412 6.345003 3.353573 2.058697 35 H 4.382717 4.941352 6.929142 2.531638 5.190598 36 H 4.786383 3.889038 5.438898 3.106072 5.164699 37 H 3.829454 4.586894 7.060187 3.847147 5.932797 38 H 5.193316 4.597694 6.379849 0.976566 2.439095 39 H 6.457764 4.491111 4.495514 2.324047 3.846956 40 H 6.933419 2.569971 2.608191 5.837224 5.205951 41 H 8.351463 5.192148 2.596884 4.754372 5.442437 42 H 5.845080 3.433430 6.097833 4.874722 2.130494 43 H 2.445364 6.812375 11.102849 6.169533 6.683945 44 H 7.990097 6.363829 7.067365 4.607839 3.129200 45 H 4.429053 8.668360 12.652914 7.016167 7.901128 46 H 4.904636 7.477014 10.168064 4.044039 6.158946 47 H 6.771538 10.836645 14.517461 8.493777 9.611571 48 H 7.113904 9.932503 12.430955 6.283640 8.258721 6 7 8 9 10 6 N 0.000000 7 N 5.093522 0.000000 8 N 6.964973 2.252696 0.000000 9 N 7.608518 10.731167 12.731723 0.000000 10 C 3.230829 2.969178 4.488003 10.390362 0.000000 11 C 2.494415 4.447411 5.929781 10.046085 1.559951 12 C 3.586936 2.425691 3.605241 10.451345 1.545799 13 C 4.669365 3.409358 4.386119 11.829477 1.533406 14 C 3.018764 5.376487 7.009870 10.085503 2.550037 15 C 1.298392 4.884406 6.488543 8.867629 2.553567 16 C 5.519492 4.295947 4.659783 12.928733 2.574581 17 C 5.495349 3.689002 4.700550 12.221053 2.546864 18 C 1.376529 5.987996 7.756082 6.861727 4.435747 19 C 6.848957 5.214976 5.202574 14.223799 3.864203 20 C 6.830070 4.713901 5.236732 13.572978 3.841964 21 C 6.059095 2.196953 1.323571 12.313833 3.594820 22 C 2.313956 6.459960 7.932483 7.769754 4.805015 23 C 7.391137 5.364098 5.450258 14.493695 4.329297 24 C 2.453197 6.714611 8.615660 5.392296 5.549440 25 C 6.402976 1.322769 1.352565 11.777749 4.116793 26 C 3.743545 7.843944 9.629526 4.830628 6.819664 27 C 2.828232 6.591382 8.674646 4.831245 5.636092 28 C 4.877459 8.717853 10.572014 3.509213 7.924389 29 C 4.213329 7.605211 9.706484 3.509483 6.927498 30 C 5.069921 8.615047 10.611648 2.590980 7.975977 31 C 6.464217 9.753267 11.757040 1.162659 9.295176 32 H 3.327773 4.959248 6.082550 10.933730 2.142270 33 H 2.972928 2.730924 4.162129 9.479883 2.159789 34 H 4.067522 3.300840 3.916568 11.131394 2.193584 35 H 2.788839 5.287304 7.161556 9.302562 2.828769 36 H 4.057128 5.499135 6.959136 11.051075 2.764468 37 H 3.250591 6.381102 7.969262 10.119919 3.498861 38 H 3.788694 1.921182 4.050942 9.738527 1.932031 39 H 5.268542 3.538229 4.939745 11.520025 2.709103 40 H 7.580950 6.051506 5.757669 15.062940 4.726879 41 H 7.571710 5.289684 5.822831 13.981958 4.712020 42 H 6.410176 3.226026 2.152633 12.918171 4.004050 43 H 3.358003 7.318835 8.674679 7.741329 5.824186 44 H 7.105744 2.102383 2.149514 11.943412 4.950603 45 H 4.108441 8.208607 9.829405 5.631448 7.095623 46 H 2.446330 5.907498 8.069272 5.650480 4.877433 47 H 5.844271 9.638242 11.411364 3.492060 8.893967 48 H 4.841984 7.789008 9.953467 3.492753 7.268699 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066681 0.000000 15 C 1.504671 2.906094 3.870914 2.485992 0.000000 16 C 3.155123 3.098673 1.395172 3.813615 4.486531 17 C 3.570322 3.635425 1.396258 3.628592 4.915797 18 C 3.672370 4.449740 5.905517 4.275579 2.218702 19 C 4.435458 4.400197 2.450309 4.832910 5.824536 20 C 4.744224 4.800175 2.441079 4.681955 6.168686 21 C 4.896071 2.530906 3.609251 6.110981 5.431318 22 C 3.910869 4.571907 6.187055 4.756873 2.436332 23 C 5.069544 5.082686 2.795985 5.174684 6.526000 24 C 4.938420 5.578802 7.044895 5.325996 3.582464 25 C 5.634046 3.474952 4.213436 6.560414 6.142879 26 C 6.168991 6.680548 8.326503 6.619045 4.728366 27 C 5.218580 5.877665 7.077775 5.347067 4.120560 28 C 7.360382 7.819762 9.434158 7.689206 5.975578 29 C 6.580940 7.143399 8.347605 6.620802 5.505693 30 C 7.542186 8.027179 9.448581 7.694570 6.305292 31 C 8.916339 9.352470 10.749060 8.998911 7.715451 32 H 1.094343 2.812470 2.633325 2.149631 2.107390 33 H 2.798788 1.093064 3.463434 4.149375 2.579341 34 H 2.762723 1.089948 2.829994 4.230682 3.124382 35 H 2.165248 4.184884 3.537962 1.091002 2.743761 36 H 2.170609 4.234977 2.692159 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718730 38 H 3.220037 2.409644 2.727076 3.781444 3.745967 39 H 3.761869 3.869268 2.130344 3.645686 4.943534 40 H 5.145140 5.084881 3.426299 5.607614 6.464633 41 H 5.628967 5.707774 3.426356 5.390952 7.026906 42 H 5.086318 2.870353 3.919102 6.387110 5.615765 43 H 4.944826 5.449427 7.188716 5.797008 3.496177 44 H 6.481073 4.457951 5.010553 7.275152 6.979254 45 H 6.356978 6.822699 8.582455 6.942783 4.859620 46 H 4.565034 5.317293 6.248047 4.563378 3.713113 47 H 8.300168 8.702794 10.410590 8.673580 6.872191 48 H 7.043781 7.601290 8.608224 6.936108 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640083 6.814342 0.000000 19 C 1.384615 2.782718 7.998666 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744978 4.286237 6.826288 4.501574 4.967778 22 C 6.654362 7.289138 1.372954 8.007442 8.555815 23 C 2.367543 2.385241 8.645043 1.386527 1.385664 24 C 7.917032 7.797101 1.469654 9.266941 9.165015 25 C 4.877267 4.314790 7.252522 5.542622 5.040536 26 C 9.117323 9.143928 2.509723 10.483680 10.510546 27 C 8.133394 7.594761 2.481071 9.430584 8.962071 28 C 10.316495 10.141559 3.778462 11.674492 11.520285 29 C 9.454414 8.763519 3.760529 10.734629 10.120411 30 C 10.473082 9.976416 4.270775 11.793950 11.348626 31 C 11.819642 11.195299 5.699077 13.125808 12.557438 32 H 2.736674 3.856073 4.305599 3.967524 4.822786 33 H 4.135604 4.487382 3.628617 5.466149 5.742830 34 H 2.891524 4.123831 4.787072 4.167586 5.117537 35 H 4.548219 3.839407 4.089524 5.566471 4.988523 36 H 3.347282 3.002400 5.342223 4.128840 3.842418 37 H 4.527544 4.630488 4.294488 5.489174 5.574010 38 H 4.015340 2.893807 4.928732 5.069053 4.213440 39 H 3.351904 1.084164 6.606273 3.866821 2.148142 40 H 2.152417 3.866103 8.650484 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400446 1.084121 42 H 3.676433 4.781573 7.099531 4.361388 5.342849 43 H 7.572925 8.328523 2.219766 8.915307 9.581923 44 H 5.763141 4.862630 7.956964 6.323493 5.493189 45 H 9.229524 9.525912 2.744185 10.600637 10.868655 46 H 7.383913 6.649308 2.668700 8.633479 8.001665 47 H 11.240646 11.165006 4.653936 12.608539 12.543505 48 H 9.803673 8.856479 4.628107 11.027600 10.178074 21 22 23 24 25 21 C 0.000000 22 C 6.865971 0.000000 23 C 5.039457 8.844953 0.000000 24 C 7.829004 2.537099 9.800631 0.000000 25 C 2.089243 7.654419 5.589853 7.956737 0.000000 26 C 8.833092 3.023295 11.093472 1.402923 9.031425 27 C 8.045828 3.775601 9.771823 1.402355 7.827410 28 C 9.883736 4.406698 12.200163 2.424385 9.869848 29 C 9.184159 4.956927 11.006454 2.425259 8.776382 30 C 10.047717 5.215311 12.165927 2.801316 9.757662 31 C 11.279646 6.619986 13.437216 4.229637 10.841254 32 H 4.931865 4.210356 4.841041 5.685565 6.023746 33 H 3.201145 3.814251 6.125417 4.662358 3.870492 34 H 2.644258 4.596325 5.107550 6.056710 4.134341 35 H 6.394954 4.866512 5.723456 4.890037 6.515558 36 H 6.130147 5.780540 4.312255 6.390233 6.560703 37 H 6.992251 4.638549 5.929342 5.349387 7.579654 38 H 3.676304 5.656471 5.115918 5.626758 3.139002 39 H 4.673872 7.271886 3.372240 7.419846 4.259036 40 H 5.013015 8.508880 2.162161 9.982409 6.291572 41 H 5.752835 9.428320 2.144633 9.837038 5.505673 42 H 1.081205 6.933265 5.137433 8.216938 3.149026 43 H 7.602633 1.080619 9.816345 2.947142 8.460832 44 H 3.135009 8.473711 6.176468 8.520954 1.081465 45 H 8.945434 2.725232 11.329844 2.165019 9.368952 46 H 7.481214 4.041488 8.876012 2.146418 7.163517 47 H 10.712490 5.065774 13.185262 3.407462 10.756803 48 H 9.543791 5.899328 11.167070 3.408624 8.917868 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787951 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136969 8.074132 7.515917 8.388941 33 H 5.702753 5.023930 6.817068 6.258303 7.061769 34 H 7.053652 6.554382 8.282868 7.860855 8.644897 35 H 6.244509 4.653916 7.180335 5.843029 7.012793 36 H 7.699225 6.337764 8.754297 7.578873 8.706206 37 H 6.537063 5.503354 7.625871 6.756743 7.725899 38 H 6.923144 5.325953 7.787057 6.401822 7.563871 39 H 8.796046 7.039228 9.685847 8.115608 9.387401 40 H 11.140790 10.253481 12.380322 11.584972 12.589005 41 H 11.208840 9.502352 12.145383 10.582897 11.865025 42 H 9.154335 8.590565 10.284732 9.784646 10.576916 43 H 2.914560 4.322616 4.251002 5.322139 5.296577 44 H 9.593334 8.244683 10.320356 9.074207 10.085553 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159063 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382015 3.255959 0.000000 34 H 10.009057 2.600695 1.779371 0.000000 35 H 8.253046 3.058782 4.262093 4.741862 0.000000 36 H 9.983800 2.497251 4.715037 4.522364 1.776205 37 H 9.032198 2.474153 4.856141 4.871244 1.774242 38 H 8.734613 4.031691 2.595467 3.460912 3.485378 39 H 10.537638 4.316168 4.524805 4.583233 3.536802 40 H 13.947533 4.492454 6.144166 4.647956 6.436768 41 H 13.010795 5.802726 6.595949 6.117769 5.550453 42 H 11.854715 4.892614 3.584331 2.543418 6.828020 43 H 6.630579 5.142604 4.653967 5.377113 5.922956 44 H 11.073332 6.955243 4.764856 5.186555 7.110678 45 H 4.579426 6.841236 5.857524 7.035047 6.727609 46 H 4.595303 5.568495 4.590127 6.084950 3.764406 47 H 2.674648 8.952499 7.679120 9.101287 8.210234 48 H 2.674653 8.044135 6.782547 8.410847 6.042565 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982830 4.816679 0.000000 39 H 3.161979 4.703490 2.407631 0.000000 40 H 4.931719 6.133621 6.047651 4.950171 0.000000 41 H 4.514283 6.281912 4.762548 2.499037 4.299195 42 H 6.394121 7.165868 4.506810 5.344456 4.652650 43 H 6.815838 5.598872 6.651071 8.332548 9.348732 44 H 7.244159 8.325832 3.662557 4.640789 7.107313 45 H 8.026549 6.781275 7.418352 9.290130 11.169113 46 H 5.484978 4.852745 4.466825 6.038841 9.507871 47 H 9.749720 8.557200 8.798575 10.735911 13.276562 48 H 7.810245 7.145130 6.522426 8.103586 11.935200 41 42 43 44 45 41 H 0.000000 42 H 6.217614 0.000000 43 H 10.473559 7.597285 0.000000 44 H 5.767594 4.166306 9.282420 0.000000 45 H 11.639674 9.144858 2.246487 10.012285 0.000000 46 H 8.494055 8.085711 4.795916 7.557544 4.296970 47 H 13.190957 11.066841 4.697755 11.212833 2.451857 48 H 10.535530 10.230405 6.345085 9.101722 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760238 0.0623324 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4215614192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3523 2983. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000411 -0.000002902 -0.000001989 2 9 0.000000278 -0.000002240 -0.000000691 3 9 -0.000000067 0.000001156 -0.000000157 4 8 -0.000000217 0.000001286 0.000000539 5 7 -0.000000044 -0.000001105 0.000002833 6 7 0.000000187 -0.000000177 -0.000001308 7 7 -0.000000152 0.000000213 0.000003398 8 7 -0.000000130 -0.000001159 0.000004867 9 7 -0.000000281 0.000002487 -0.000000067 10 6 0.000000038 0.000000019 0.000000107 11 6 0.000000075 -0.000000378 -0.000001525 12 6 0.000000073 -0.000001225 0.000001258 13 6 -0.000000077 0.000000345 -0.000000127 14 6 0.000000061 0.000000956 -0.000002687 15 6 0.000000205 -0.000001013 -0.000001436 16 6 -0.000000031 -0.000000852 -0.000000352 17 6 -0.000000197 0.000001749 0.000000364 18 6 0.000000060 -0.000001065 -0.000001393 19 6 0.000000275 -0.000000563 -0.000000313 20 6 -0.000000302 0.000002062 0.000000289 21 6 0.000000009 -0.000001776 0.000003513 22 6 0.000000465 -0.000002552 -0.000001668 23 6 -0.000000178 0.000000925 -0.000000259 24 6 0.000000167 -0.000000293 -0.000001047 25 6 -0.000000405 0.000000251 0.000004822 26 6 0.000000229 -0.000001138 -0.000001147 27 6 -0.000000105 0.000001272 -0.000000830 28 6 0.000000099 -0.000000453 -0.000000765 29 6 -0.000000301 0.000001932 -0.000000444 30 6 -0.000000120 0.000001153 -0.000000620 31 6 -0.000000186 0.000001863 -0.000000206 32 1 0.000000302 -0.000001263 -0.000002004 33 1 0.000000073 -0.000001386 0.000001335 34 1 0.000000255 -0.000002370 0.000000795 35 1 -0.000000088 0.000001935 -0.000002258 36 1 0.000000004 0.000001451 -0.000002670 37 1 0.000000124 0.000000696 -0.000003791 38 1 -0.000000267 0.000001431 0.000001657 39 1 -0.000000328 0.000002668 0.000000617 40 1 0.000000191 -0.000001488 -0.000000770 41 1 -0.000000426 0.000003198 0.000000492 42 1 0.000000176 -0.000002885 0.000003116 43 1 0.000000528 -0.000003452 -0.000001855 44 1 -0.000000433 0.000001012 0.000005612 45 1 0.000000375 -0.000002313 -0.000001497 46 1 -0.000000159 0.000001866 -0.000000586 47 1 0.000000202 -0.000001048 -0.000000997 48 1 -0.000000366 0.000003169 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005612 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 0.000000119 RMS 0.000000031 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 49 DE= 1.82D-12 DEPred=-1.09D-11 R=-1.66D-01 Trust test=-1.66D-01 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00194 0.00293 0.00368 0.00468 Eigenvalues --- 0.00559 0.00997 0.01237 0.01407 0.01512 Eigenvalues --- 0.01810 0.01918 0.01959 0.02064 0.02073 Eigenvalues --- 0.02137 0.02152 0.02164 0.02168 0.02191 Eigenvalues --- 0.02191 0.02207 0.02214 0.02220 0.02238 Eigenvalues --- 0.02248 0.02269 0.02276 0.02290 0.02483 Eigenvalues --- 0.02522 0.02567 0.02912 0.03886 0.04685 Eigenvalues --- 0.04833 0.04951 0.05525 0.05599 0.05630 Eigenvalues --- 0.05700 0.05892 0.06379 0.06583 0.07159 Eigenvalues --- 0.07503 0.08170 0.08971 0.09316 0.12311 Eigenvalues --- 0.13688 0.14718 0.15035 0.15961 0.15987 Eigenvalues --- 0.15998 0.16002 0.16004 0.16013 0.16021 Eigenvalues --- 0.16025 0.16104 0.16593 0.16755 0.17163 Eigenvalues --- 0.17778 0.18627 0.19862 0.20994 0.21966 Eigenvalues --- 0.22520 0.22734 0.23188 0.23640 0.24015 Eigenvalues --- 0.24372 0.24596 0.24780 0.24984 0.25033 Eigenvalues --- 0.25114 0.25675 0.25907 0.26569 0.27595 Eigenvalues --- 0.28293 0.28442 0.29388 0.30616 0.31793 Eigenvalues --- 0.32000 0.32947 0.33919 0.34452 0.34481 Eigenvalues --- 0.34538 0.34591 0.34799 0.35162 0.35309 Eigenvalues --- 0.35408 0.35421 0.35457 0.35522 0.35556 Eigenvalues --- 0.35607 0.35640 0.35927 0.36069 0.36325 Eigenvalues --- 0.37374 0.41344 0.41962 0.42650 0.42945 Eigenvalues --- 0.43175 0.44143 0.45230 0.46067 0.46386 Eigenvalues --- 0.46661 0.46941 0.47576 0.47697 0.48125 Eigenvalues --- 0.48896 0.49505 0.50273 0.51902 0.53319 Eigenvalues --- 0.53569 0.54943 0.56826 0.57661 0.61795 Eigenvalues --- 0.62575 0.66326 1.27118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-9.63793644D-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: 0.71017 0.28983 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 0.00000 -0.00000 0.00000 0.00000 2.65393 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 0.00000 -0.00000 2.50119 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 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 -0.00000 -0.00000 2.61654 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 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61853 -0.00000 -0.00000 -0.00000 -0.00000 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 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04207 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04367 0.00000 -0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 0.00000 0.00000 0.00000 0.00000 2.64785 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69914 0.00000 -0.00000 0.00000 0.00000 2.69914 A1 1.56373 -0.00000 0.00000 0.00000 0.00000 1.56373 A2 1.86931 0.00000 -0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 -0.00000 -0.00000 0.00000 0.00000 2.09774 A4 1.91096 -0.00000 -0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 0.00000 0.00000 0.00000 0.00000 2.27378 A6 1.95565 -0.00000 -0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 -0.00000 0.00000 -0.00000 1.79351 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 1.90864 0.00000 0.00000 -0.00000 0.00000 1.90864 A14 1.92468 0.00000 -0.00000 0.00000 0.00000 1.92468 A15 1.94170 0.00000 -0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 -0.00000 -0.00000 0.00000 0.00000 1.96967 A17 1.85529 -0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 -0.00000 -0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A20 1.87278 0.00000 0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89321 -0.00000 -0.00000 -0.00000 -0.00000 1.89321 A23 1.87753 -0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89622 -0.00000 0.00000 -0.00000 -0.00000 1.89622 A25 1.94583 -0.00000 -0.00000 0.00000 0.00000 1.94583 A26 1.90580 0.00000 -0.00000 0.00000 -0.00000 1.90580 A27 2.14683 0.00000 0.00000 0.00000 0.00000 2.14683 A28 2.10647 -0.00000 -0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 0.00000 0.00000 0.00000 0.00000 2.02988 A30 1.92527 -0.00000 -0.00000 -0.00000 -0.00000 1.92527 A31 1.93063 -0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 -0.00000 -0.00000 -0.00000 -0.00000 1.92005 A33 1.89954 0.00000 0.00000 0.00000 0.00000 1.89954 A34 1.89642 0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10891 -0.00000 0.00000 -0.00000 -0.00000 2.10891 A38 2.19141 -0.00000 -0.00000 0.00000 0.00000 2.19141 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04281 -0.00000 -0.00000 0.00000 0.00000 2.04281 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 2.05652 -0.00000 -0.00000 -0.00000 -0.00000 2.05652 A44 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07748 0.00000 0.00000 -0.00000 0.00000 2.07748 A47 2.20524 -0.00000 -0.00000 0.00000 -0.00000 2.20524 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A50 2.12402 -0.00000 -0.00000 -0.00000 -0.00000 2.12402 A51 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 A52 2.12154 0.00000 0.00000 0.00000 0.00000 2.12154 A53 2.09510 0.00000 -0.00000 0.00000 0.00000 2.09510 A54 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A55 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0.00000 -0.00000 -0.00000 3.14041 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D122 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 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 0.000012 0.000004 NO Predicted change in Energy=-1.091399D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701787 2.561314 2 9 0 -3.564246 -1.135647 1.728429 3 9 0 -6.998805 -1.092799 -1.443550 4 8 0 -0.864750 0.296268 -1.249965 5 7 0 -2.135509 2.031954 0.742230 6 7 0 1.550922 -1.020047 0.227144 7 7 0 -1.833454 2.739975 -0.366264 8 7 0 -3.515233 3.729886 0.759051 9 7 0 8.659184 0.911994 -1.677947 10 6 0 -1.554880 -0.207059 -0.135188 11 6 0 -0.884131 -1.560267 0.255159 12 6 0 -1.433964 0.798779 1.032358 13 6 0 -3.029925 -0.450652 -0.476126 14 6 0 -0.801611 -2.504714 -0.945163 15 6 0 0.479664 -1.381931 0.865320 16 6 0 -3.962320 -0.898753 0.460010 17 6 0 -3.507818 -0.232460 -1.769783 18 6 0 2.650894 -0.965764 1.052945 19 6 0 -5.297010 -1.122073 0.166941 20 6 0 -4.838945 -0.442701 -2.115105 21 6 0 -3.139739 2.632611 1.396884 22 6 0 2.402110 -1.304631 2.359956 23 6 0 -5.712466 -0.884496 -1.134370 24 6 0 3.947693 -0.566702 0.488191 25 6 0 -2.690726 3.745942 -0.313033 26 6 0 5.110918 -0.519190 1.271033 27 6 0 4.033276 -0.222356 -0.868534 28 6 0 6.322941 -0.139949 0.719961 29 6 0 5.240442 0.158408 -1.431417 30 6 0 6.394703 0.201827 -0.638253 31 6 0 7.643014 0.593336 -1.211437 32 1 0 -1.525469 -2.012168 1.018085 33 1 0 -0.376772 1.029773 1.186553 34 1 0 -1.850122 0.392419 1.954135 35 1 0 -0.146598 -2.087147 -1.711245 36 1 0 -1.792584 -2.665239 -1.377413 37 1 0 -0.401459 -3.472662 -0.632667 38 1 0 -1.066348 1.250159 -1.305911 39 1 0 -2.801650 0.105015 -2.520016 40 1 0 -5.984065 -1.468825 0.929542 41 1 0 -5.197506 -0.270204 -3.123568 42 1 0 -3.552445 2.246650 2.318683 43 1 0 3.084732 -1.344379 3.196726 44 1 0 -2.712095 4.513920 -1.074163 45 1 0 5.076428 -0.781606 2.323151 46 1 0 3.134875 -0.257802 -1.474210 47 1 0 7.216266 -0.107090 1.334350 48 1 0 5.295611 0.423002 -2.482048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430784 0.000000 3 F 8.744290 4.675412 0.000000 4 O 4.596448 4.267140 6.292345 0.000000 5 N 5.057602 3.612143 6.180078 2.931941 0.000000 6 N 2.560016 5.332182 8.711737 3.122501 4.813502 7 N 5.914147 4.733268 6.521622 2.773268 1.349552 8 N 7.137808 4.961402 6.343897 4.780266 2.187897 9 N 9.346089 12.853345 15.787551 9.553409 11.119216 10 C 3.849731 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087693 6.363441 2.390083 3.835002 12 C 3.655506 2.960510 6.377746 2.405311 1.448123 13 C 5.008345 2.369553 4.135248 2.417581 2.906493 14 C 3.917824 4.081004 6.375508 2.818224 5.020751 15 C 1.747025 4.142321 7.832112 3.016327 4.302196 16 C 5.222228 1.350359 3.589072 3.734571 3.464957 17 C 6.249095 3.613366 3.610208 2.745099 3.649797 18 C 2.535378 6.254047 9.968216 4.388152 5.656193 19 C 6.530108 2.332573 2.343213 4.864590 4.502658 20 C 7.395733 4.108258 2.353425 4.133856 4.647241 21 C 5.939478 3.806559 6.069525 4.199986 1.340835 22 C 1.710515 6.002065 10.143408 5.125113 5.860019 23 C 7.489785 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634862 11.128082 5.188980 6.619886 25 C 7.055645 5.362883 6.576552 4.014010 2.087965 26 C 4.698510 8.709059 12.423502 6.536744 7.700564 27 C 4.972799 8.080882 11.081296 4.940154 6.762424 28 C 6.072993 9.988238 13.529879 7.465508 8.732872 29 C 6.289768 9.443608 12.303042 6.109444 7.914517 30 C 6.761451 10.323308 13.480008 7.285793 8.832872 31 C 8.185782 11.714729 14.740414 8.513036 10.075017 32 H 2.767353 2.330127 6.071433 3.302950 4.099167 33 H 3.259185 3.891357 7.434653 2.590901 2.072425 34 H 3.393812 2.307412 6.345004 3.353574 2.058697 35 H 4.382713 4.941359 6.929151 2.531637 5.190598 36 H 4.786381 3.889048 5.438904 3.106065 5.164698 37 H 3.829450 4.586899 7.060189 3.847146 5.932797 38 H 5.193323 4.597694 6.379847 0.976566 2.439096 39 H 6.457764 4.491112 4.495514 2.324046 3.846959 40 H 6.933416 2.569971 2.608191 5.837224 5.205951 41 H 8.351462 5.192149 2.596884 4.754371 5.442440 42 H 5.845080 3.433435 6.097846 4.874725 2.130494 43 H 2.445364 6.812370 11.102846 6.169538 6.683943 44 H 7.990104 6.363827 7.067364 4.607839 3.129200 45 H 4.429053 8.668350 12.652910 7.016165 7.901106 46 H 4.904636 7.477013 10.168069 4.044042 6.158940 47 H 6.771538 10.836635 14.517458 8.493774 9.611546 48 H 7.113904 9.932500 12.430961 6.283640 8.258707 6 7 8 9 10 6 N 0.000000 7 N 5.093515 0.000000 8 N 6.964964 2.252696 0.000000 9 N 7.608518 10.731145 12.731689 0.000000 10 C 3.230826 2.969177 4.488005 10.390355 0.000000 11 C 2.494415 4.447411 5.929783 10.046086 1.559951 12 C 3.586927 2.425691 3.605241 10.451326 1.545800 13 C 4.669364 3.409356 4.386124 11.829474 1.533406 14 C 3.018767 5.376484 7.009874 10.085510 2.550037 15 C 1.298392 4.884406 6.488541 8.867630 2.553567 16 C 5.519491 4.295944 4.659787 12.928729 2.574581 17 C 5.495349 3.689001 4.700558 12.221053 2.546864 18 C 1.376529 5.987991 7.756071 6.861727 4.435744 19 C 6.848957 5.214973 5.202579 14.223797 3.864204 20 C 6.830071 4.713899 5.236742 13.572980 3.841964 21 C 6.059084 2.196953 1.323571 12.313801 3.594823 22 C 2.313956 6.459962 7.932478 7.769754 4.805015 23 C 7.391137 5.364095 5.450266 14.493695 4.329297 24 C 2.453197 6.714600 8.615642 5.392296 5.549436 25 C 6.402969 1.322769 1.352565 11.777721 4.116794 26 C 3.743545 7.843928 9.629500 4.830628 6.819659 27 C 2.828233 6.591373 8.674632 4.831245 5.636090 28 C 4.877459 8.717834 10.571983 3.509213 7.924383 29 C 4.213329 7.605198 9.706464 3.509482 6.927494 30 C 5.069921 8.615030 10.611621 2.590980 7.975972 31 C 6.464217 9.753247 11.757008 1.162659 9.295171 32 H 3.327773 4.959248 6.082553 10.933731 2.142270 33 H 2.972916 2.730925 4.162128 9.479860 2.159789 34 H 4.067512 3.300840 3.916569 11.131374 2.193584 35 H 2.788840 5.287302 7.161560 9.302567 2.828771 36 H 4.057130 5.499130 6.959140 11.051081 2.764466 37 H 3.250598 6.381100 7.969265 10.119934 3.498861 38 H 3.788694 1.921181 4.050944 9.738518 1.932031 39 H 5.268543 3.538229 4.939754 11.520027 2.709102 40 H 7.580950 6.051503 5.757673 15.062936 4.726879 41 H 7.571712 5.289683 5.822842 13.981962 4.712020 42 H 6.410164 3.226026 2.152633 12.918137 4.004053 43 H 3.358003 7.318839 8.674674 7.741329 5.824187 44 H 7.105738 2.102383 2.149514 11.943384 4.950603 45 H 4.108441 8.208590 9.829375 5.631448 7.095617 46 H 2.446330 5.907495 8.069265 5.650480 4.877433 47 H 5.844272 9.638220 11.411328 3.492060 8.893960 48 H 4.841984 7.788996 9.953450 3.492752 7.268696 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066684 0.000000 15 C 1.504672 2.906092 3.870914 2.485992 0.000000 16 C 3.155125 3.098674 1.395172 3.813620 4.486530 17 C 3.570321 3.635426 1.396258 3.628593 4.915797 18 C 3.672370 4.449731 5.905515 4.275582 2.218702 19 C 4.435459 4.400198 2.450309 4.832916 5.824536 20 C 4.744224 4.800176 2.441080 4.681958 6.168686 21 C 4.896073 2.530906 3.609257 6.110985 5.431315 22 C 3.910869 4.571905 6.187054 4.756873 2.436331 23 C 5.069544 5.082687 2.795985 5.174689 6.526000 24 C 4.938420 5.578789 7.044893 5.326000 3.582464 25 C 5.634046 3.474952 4.213437 6.560414 6.142879 26 C 6.168992 6.680531 8.326499 6.619051 4.728366 27 C 5.218580 5.877654 7.077776 5.347070 4.120561 28 C 7.360383 7.819743 9.434154 7.689213 5.975579 29 C 6.580940 7.143386 8.347605 6.620806 5.505693 30 C 7.542187 8.027162 9.448578 7.694576 6.305292 31 C 8.916340 9.352452 10.749057 8.998917 7.715451 32 H 1.094343 2.812473 2.633323 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149373 2.579339 34 H 2.762723 1.089948 2.829995 4.230683 3.124378 35 H 2.165248 4.184882 3.537967 1.091002 2.743760 36 H 2.170609 4.234977 2.692160 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781441 3.745971 39 H 3.761867 3.869269 2.130343 3.645683 4.943534 40 H 5.145142 5.084881 3.426299 5.607621 6.464632 41 H 5.628966 5.707775 3.426356 5.390953 7.026907 42 H 5.086321 2.870353 3.919110 6.387116 5.615761 43 H 4.944826 5.449425 7.188715 5.797007 3.496176 44 H 6.481073 4.457951 5.010553 7.275151 6.979254 45 H 6.356978 6.822681 8.582450 6.942789 4.859620 46 H 4.565034 5.317287 6.248049 4.563379 3.713113 47 H 8.300169 8.702774 10.410585 8.673588 6.872191 48 H 7.043782 7.601279 8.608225 6.936112 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640080 6.814343 0.000000 19 C 1.384615 2.782718 7.998663 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744983 4.286245 6.826276 4.501580 4.967787 22 C 6.654359 7.289138 1.372954 8.007439 8.555815 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917029 7.797102 1.469654 9.266939 9.165017 25 C 4.877267 4.314794 7.252515 5.542622 5.040539 26 C 9.117317 9.143926 2.509723 10.483675 10.510545 27 C 8.133393 7.594764 2.481071 9.430584 8.962075 28 C 10.316489 10.141558 3.778462 11.674488 11.520285 29 C 9.454412 8.763522 3.760529 10.734630 10.120415 30 C 10.473079 9.976417 4.270775 11.793947 11.348628 31 C 11.819638 11.195300 5.699077 13.125806 12.557440 32 H 2.736674 3.856070 4.305599 3.967523 4.822783 33 H 4.135605 4.487382 3.628606 5.466149 5.742831 34 H 2.891524 4.123832 4.787061 4.167587 5.117538 35 H 4.548226 3.839413 4.089524 5.566480 4.988530 36 H 3.347290 3.002398 5.342224 4.128849 3.842419 37 H 4.527547 4.630487 4.294495 5.489177 5.574009 38 H 4.015340 2.893806 4.928733 5.069051 4.213438 39 H 3.351904 1.084164 6.606275 3.866821 2.148143 40 H 2.152417 3.866103 8.650481 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676442 4.781583 7.099516 4.361398 5.342862 43 H 7.572922 8.328523 2.219766 8.915302 9.581923 44 H 5.763140 4.862632 7.956959 6.323491 5.493190 45 H 9.229517 9.525909 2.744185 10.600631 10.868652 46 H 7.383914 6.649313 2.668700 8.633482 8.001671 47 H 11.240639 11.165004 4.653937 12.608533 12.543504 48 H 9.803673 8.856484 4.628107 11.027602 10.178080 21 22 23 24 25 21 C 0.000000 22 C 6.865964 0.000000 23 C 5.039465 8.844952 0.000000 24 C 7.828986 2.537099 9.800631 0.000000 25 C 2.089243 7.654418 5.589854 7.956724 0.000000 26 C 8.833065 3.023295 11.093470 1.402923 9.031404 27 C 8.045813 3.775602 9.771826 1.402355 7.827398 28 C 9.883706 4.406698 12.200161 2.424385 9.869824 29 C 9.184139 4.956927 11.006457 2.425259 8.776366 30 C 10.047691 5.215311 12.165927 2.801316 9.757640 31 C 11.279617 6.619985 13.437216 4.229637 10.841228 32 H 4.931869 4.210356 4.841038 5.685566 6.023747 33 H 3.201143 3.814249 6.125417 4.662342 3.870492 34 H 2.644258 4.596318 5.107551 6.056695 4.134341 35 H 6.394957 4.866509 5.723465 4.890039 6.515559 36 H 6.130152 5.780540 4.312260 6.390236 6.560701 37 H 6.992254 4.638550 5.929343 5.349397 7.579654 38 H 3.676306 5.656477 5.115916 5.626757 3.139003 39 H 4.673880 7.271888 3.372240 7.419848 4.259041 40 H 5.013020 8.508876 2.162160 9.982406 6.291571 41 H 5.752845 9.428321 2.144633 9.837040 5.505677 42 H 1.081205 6.933255 5.137446 8.216917 3.149026 43 H 7.602626 1.080619 9.816343 2.947142 8.460833 44 H 3.135009 8.473712 6.176468 8.520942 1.081465 45 H 8.945404 2.725232 11.329840 2.165019 9.368929 46 H 7.481206 4.041488 8.876017 2.146418 7.163513 47 H 10.712456 5.065774 13.185259 3.407462 10.756775 48 H 9.543774 5.899328 11.167074 3.408624 8.917854 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136970 8.074133 7.515917 8.388942 33 H 5.702734 5.023916 6.817046 6.258285 7.061748 34 H 7.053633 6.554370 8.282847 7.860841 8.644879 35 H 6.244513 4.653917 7.180339 5.843032 7.012797 36 H 7.699230 6.337766 8.754303 7.578876 8.706210 37 H 6.537077 5.503362 7.625886 6.756754 7.725912 38 H 6.923139 5.325952 7.787051 6.401818 7.563865 39 H 8.796046 7.039231 9.685847 8.115611 9.387402 40 H 11.140785 10.253481 12.380317 11.584972 12.589002 41 H 11.208841 9.502357 12.145385 10.582903 11.865029 42 H 9.154306 8.590548 10.284699 9.784624 10.576887 43 H 2.914560 4.322616 4.251002 5.322139 5.296577 44 H 9.593315 8.244673 10.320333 9.074192 10.085531 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788795 0.000000 33 H 8.381993 3.255962 0.000000 34 H 10.009038 2.600697 1.779371 0.000000 35 H 8.253051 3.058782 4.262088 4.741861 0.000000 36 H 9.983806 2.497252 4.715035 4.522366 1.776206 37 H 9.032212 2.474151 4.856139 4.871244 1.774243 38 H 8.734605 4.031691 2.595469 3.460913 3.485377 39 H 10.537640 4.316164 4.524805 4.583234 3.536805 40 H 13.947530 4.492454 6.144166 4.647957 6.436778 41 H 13.010799 5.802723 6.595950 6.117770 5.550461 42 H 11.854683 4.892619 3.584328 2.543418 6.828024 43 H 6.630579 5.142604 4.653967 5.377108 5.922953 44 H 11.073307 6.955244 4.764856 5.186555 7.110678 45 H 4.579426 6.841237 5.857503 7.035027 6.727613 46 H 4.595303 5.568495 4.590117 6.084942 3.764405 47 H 2.674648 8.952501 7.679097 9.101265 8.210239 48 H 2.674653 8.044135 6.782531 8.410835 6.042567 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.982823 4.816677 0.000000 39 H 3.161971 4.703487 2.407630 0.000000 40 H 4.931730 6.133625 6.047650 4.950171 0.000000 41 H 4.514282 6.281910 4.762546 2.499037 4.299195 42 H 6.394130 7.165872 4.506812 5.344465 4.652660 43 H 6.815838 5.598872 6.651078 8.332550 9.348727 44 H 7.244155 8.325831 3.662557 4.640793 7.107310 45 H 8.026555 6.781289 7.418346 9.290128 11.169106 46 H 5.484977 4.852749 4.466827 6.038847 9.507874 47 H 9.749726 8.557217 8.798568 10.735910 13.276555 48 H 7.810247 7.145139 6.522423 8.103591 11.935202 41 42 43 44 45 41 H 0.000000 42 H 6.217627 0.000000 43 H 10.473559 7.597274 0.000000 44 H 5.767596 4.166306 9.282423 0.000000 45 H 11.639673 9.144825 2.246486 10.012265 0.000000 46 H 8.494062 8.085702 4.795916 7.557541 4.296970 47 H 13.190957 11.066803 4.697754 11.212806 2.451857 48 H 10.535538 10.230386 6.345085 9.101709 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760236 0.0623325 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4217199203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1445 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3120 643. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000469 -0.000002879 -0.000001946 2 9 0.000000313 -0.000002232 -0.000000716 3 9 -0.000000156 0.000001156 -0.000000195 4 8 -0.000000180 0.000001357 0.000000584 5 7 -0.000000082 -0.000000965 0.000002700 6 7 0.000000038 -0.000000179 -0.000001270 7 7 -0.000000234 0.000000270 0.000003534 8 7 -0.000000190 -0.000001126 0.000004851 9 7 -0.000000279 0.000002470 -0.000000039 10 6 -0.000000022 0.000000059 0.000000074 11 6 0.000000169 -0.000000398 -0.000001555 12 6 0.000000111 -0.000001281 0.000001175 13 6 -0.000000060 0.000000302 0.000000020 14 6 0.000000019 0.000001003 -0.000002645 15 6 0.000000189 -0.000000946 -0.000001539 16 6 0.000000163 -0.000000794 -0.000000403 17 6 -0.000000212 0.000001775 0.000000345 18 6 0.000000234 -0.000001056 -0.000001336 19 6 0.000000069 -0.000000567 -0.000000469 20 6 -0.000000261 0.000002068 0.000000251 21 6 0.000000044 -0.000001870 0.000003522 22 6 0.000000405 -0.000002543 -0.000001687 23 6 -0.000000078 0.000000873 -0.000000089 24 6 0.000000101 -0.000000317 -0.000001086 25 6 -0.000000260 0.000000144 0.000004733 26 6 0.000000231 -0.000001123 -0.000001187 27 6 -0.000000089 0.000001252 -0.000000708 28 6 0.000000110 -0.000000397 -0.000001025 29 6 -0.000000123 0.000001979 -0.000000372 30 6 -0.000000058 0.000001140 -0.000000548 31 6 -0.000000352 0.000001836 -0.000000199 32 1 0.000000277 -0.000001290 -0.000001975 33 1 0.000000091 -0.000001410 0.000001342 34 1 0.000000230 -0.000002373 0.000000797 35 1 -0.000000104 0.000001918 -0.000002251 36 1 -0.000000011 0.000001427 -0.000002693 37 1 0.000000144 0.000000668 -0.000003805 38 1 -0.000000270 0.000001384 0.000001702 39 1 -0.000000364 0.000002673 0.000000619 40 1 0.000000228 -0.000001486 -0.000000749 41 1 -0.000000414 0.000003198 0.000000508 42 1 0.000000151 -0.000002903 0.000003152 43 1 0.000000535 -0.000003464 -0.000001850 44 1 -0.000000456 0.000001036 0.000005629 45 1 0.000000349 -0.000002350 -0.000001461 46 1 -0.000000202 0.000001876 -0.000000622 47 1 0.000000170 -0.000001077 -0.000001002 48 1 -0.000000383 0.000003162 -0.000000115 ------------------------------------------------------------------- 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 0.000000145 RMS 0.000000024 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 50 DE= 2.55D-11 DEPred=-1.09D-12 R=-2.33D+01 Trust test=-2.33D+01 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00033 0.00172 0.00292 0.00372 0.00463 Eigenvalues --- 0.00554 0.01004 0.01237 0.01407 0.01515 Eigenvalues --- 0.01808 0.01917 0.01950 0.02064 0.02073 Eigenvalues --- 0.02137 0.02151 0.02162 0.02171 0.02187 Eigenvalues --- 0.02194 0.02207 0.02214 0.02220 0.02238 Eigenvalues --- 0.02248 0.02269 0.02277 0.02290 0.02485 Eigenvalues --- 0.02522 0.02562 0.02905 0.03916 0.04700 Eigenvalues --- 0.04867 0.04957 0.05534 0.05605 0.05650 Eigenvalues --- 0.05705 0.05914 0.06396 0.06591 0.07166 Eigenvalues --- 0.07454 0.08189 0.08955 0.09333 0.12345 Eigenvalues --- 0.13977 0.14640 0.15184 0.15971 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16019 0.16022 Eigenvalues --- 0.16039 0.16113 0.16607 0.16727 0.17214 Eigenvalues --- 0.17856 0.18680 0.19725 0.21199 0.21971 Eigenvalues --- 0.22517 0.22722 0.23313 0.23696 0.24148 Eigenvalues --- 0.24369 0.24604 0.24807 0.24984 0.25047 Eigenvalues --- 0.25098 0.25711 0.25964 0.26659 0.27657 Eigenvalues --- 0.28334 0.29167 0.29570 0.30772 0.31938 Eigenvalues --- 0.32325 0.32911 0.33834 0.34452 0.34486 Eigenvalues --- 0.34537 0.34616 0.34796 0.35162 0.35350 Eigenvalues --- 0.35410 0.35435 0.35459 0.35521 0.35586 Eigenvalues --- 0.35638 0.35717 0.35990 0.36102 0.36304 Eigenvalues --- 0.37307 0.41340 0.42007 0.42691 0.42944 Eigenvalues --- 0.43200 0.44071 0.45285 0.46182 0.46423 Eigenvalues --- 0.46846 0.46998 0.47585 0.47699 0.48162 Eigenvalues --- 0.48909 0.49508 0.50918 0.52123 0.53333 Eigenvalues --- 0.53551 0.55181 0.56709 0.57452 0.61671 Eigenvalues --- 0.62820 0.65810 1.27202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.13663427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56039 0.43961 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 -0.00000 0.00000 0.00000 3.23241 R3 2.55181 -0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 0.00000 0.00000 -0.00000 0.00000 2.53086 R5 2.65393 -0.00000 -0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 -0.00000 0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 -0.00000 0.00000 -0.00000 2.55028 R8 2.73656 0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 0.00000 -0.00000 0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50119 0.00000 0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 -0.00000 0.00000 2.06801 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 0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 -0.00000 0.00000 2.61654 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 2.62016 -0.00000 -0.00000 0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 R36 2.61853 0.00000 0.00000 -0.00000 0.00000 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65114 -0.00000 -0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 -0.00000 0.00000 -0.00000 2.65007 R42 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 -0.00000 -0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69914 -0.00000 -0.00000 -0.00000 -0.00000 2.69914 A1 1.56373 0.00000 -0.00000 0.00000 0.00000 1.56373 A2 1.86931 -0.00000 0.00000 0.00000 0.00000 1.86931 A3 2.09774 -0.00000 -0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 0.00000 0.00000 0.00000 0.00000 1.91096 A5 2.27378 -0.00000 -0.00000 0.00000 0.00000 2.27378 A6 1.95565 0.00000 0.00000 -0.00000 0.00000 1.95565 A7 1.79351 0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90864 -0.00000 -0.00000 0.00000 0.00000 1.90864 A14 1.92468 -0.00000 -0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 -0.00000 0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 0.00000 -0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.254414D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701757 2.561323 2 9 0 -3.564250 -1.135660 1.728422 3 9 0 -6.998796 -1.092815 -1.443571 4 8 0 -0.864749 0.296282 -1.249953 5 7 0 -2.135526 2.031956 0.742241 6 7 0 1.550926 -1.020040 0.227146 7 7 0 -1.833466 2.739983 -0.366248 8 7 0 -3.515260 3.729880 0.759057 9 7 0 8.659196 0.911952 -1.677965 10 6 0 -1.554881 -0.207052 -0.135181 11 6 0 -0.884128 -1.560258 0.255164 12 6 0 -1.433977 0.798784 1.032369 13 6 0 -3.029924 -0.450650 -0.476127 14 6 0 -0.801605 -2.504703 -0.945158 15 6 0 0.479667 -1.381917 0.865325 16 6 0 -3.962320 -0.898762 0.460003 17 6 0 -3.507812 -0.232454 -1.769784 18 6 0 2.650898 -0.965753 1.052947 19 6 0 -5.297007 -1.122088 0.166928 20 6 0 -4.838937 -0.442700 -2.115113 21 6 0 -3.139766 2.632604 1.396889 22 6 0 2.402113 -1.304605 2.359961 23 6 0 -5.712460 -0.884506 -1.134384 24 6 0 3.947698 -0.566700 0.488188 25 6 0 -2.690744 3.745945 -0.313019 26 6 0 5.110925 -0.519193 1.271029 27 6 0 4.033281 -0.222361 -0.868538 28 6 0 6.322950 -0.139963 0.719952 29 6 0 5.240449 0.158393 -1.431425 30 6 0 6.394712 0.201807 -0.638263 31 6 0 7.643024 0.593304 -1.211451 32 1 0 -1.525463 -2.012162 1.018091 33 1 0 -0.376787 1.029782 1.186570 34 1 0 -1.850137 0.392419 1.954141 35 1 0 -0.146594 -2.087132 -1.711240 36 1 0 -1.792578 -2.665233 -1.377407 37 1 0 -0.401447 -3.472650 -0.632663 38 1 0 -1.066349 1.250174 -1.305896 39 1 0 -2.801644 0.105029 -2.520013 40 1 0 -5.984064 -1.468848 0.929524 41 1 0 -5.197494 -0.270200 -3.123577 42 1 0 -3.552477 2.246637 2.318682 43 1 0 3.084735 -1.344346 3.196732 44 1 0 -2.712111 4.513927 -1.074146 45 1 0 5.076435 -0.781605 2.323147 46 1 0 3.134879 -0.257804 -1.474213 47 1 0 7.216275 -0.107107 1.334340 48 1 0 5.295618 0.422981 -2.482058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430788 0.000000 3 F 8.744295 4.675413 0.000000 4 O 4.596438 4.267140 6.292346 0.000000 5 N 5.057591 3.612146 6.180078 2.931941 0.000000 6 N 2.560016 5.332188 8.711736 3.122501 4.813516 7 N 5.914133 4.733273 6.521626 2.773269 1.349552 8 N 7.137798 4.961406 6.343893 4.780264 2.187897 9 N 9.346088 12.853359 15.787551 9.553417 11.119255 10 C 3.849726 2.893595 5.668569 1.404402 2.473899 11 C 2.830306 3.087690 6.363441 2.390082 3.835002 12 C 3.655496 2.960512 6.377746 2.405311 1.448123 13 C 5.008344 2.369553 4.135248 2.417581 2.906493 14 C 3.917829 4.080995 6.375502 2.818227 5.020751 15 C 1.747025 4.142324 7.832113 3.016323 4.302198 16 C 5.222231 1.350359 3.589072 3.734571 3.464959 17 C 6.249094 3.613366 3.610208 2.745099 3.649794 18 C 2.535378 6.254055 9.968217 4.388149 5.656205 19 C 6.530112 2.332573 2.343213 4.864590 4.502659 20 C 7.395734 4.108258 2.353425 4.133856 4.647238 21 C 5.939471 3.806562 6.069520 4.199985 1.340835 22 C 1.710515 6.002072 10.143411 5.125105 5.860019 23 C 7.489788 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634871 11.128083 5.188980 6.619907 25 C 7.055632 5.362888 6.576554 4.014010 2.087965 26 C 4.698510 8.709070 12.423504 6.536744 7.700587 27 C 4.972799 8.080891 11.081294 4.940158 6.762450 28 C 6.072993 9.988251 13.529881 7.465511 8.732900 29 C 6.289768 9.443619 12.303040 6.109451 7.914548 30 C 6.761450 10.323320 13.480008 7.285798 8.832904 31 C 8.185782 11.714742 14.740414 8.513044 10.075053 32 H 2.767355 2.330124 6.071437 3.302950 4.099165 33 H 3.259169 3.891358 7.434653 2.590902 2.072425 34 H 3.393807 2.307413 6.345002 3.353573 2.058697 35 H 4.382718 4.941351 6.929141 2.531639 5.190598 36 H 4.786386 3.889035 5.438896 3.106071 5.164698 37 H 3.829459 4.586891 7.060184 3.847147 5.932797 38 H 5.193310 4.597695 6.379849 0.976566 2.439096 39 H 6.457761 4.491111 4.495514 2.324046 3.846954 40 H 6.933422 2.569971 2.608191 5.837224 5.205953 41 H 8.351463 5.192148 2.596884 4.754372 5.442437 42 H 5.845076 3.433435 6.097836 4.874723 2.130494 43 H 2.445364 6.812378 11.102850 6.169529 6.683942 44 H 7.990090 6.363833 7.067369 4.607839 3.129200 45 H 4.429051 8.668362 12.652914 7.016163 7.901125 46 H 4.904637 7.477020 10.168065 4.044048 6.158964 47 H 6.771537 10.836649 14.517461 8.493777 9.611575 48 H 7.113904 9.932510 12.430958 6.283649 8.258741 6 7 8 9 10 6 N 0.000000 7 N 5.093525 0.000000 8 N 6.964977 2.252696 0.000000 9 N 7.608518 10.731181 12.731739 0.000000 10 C 3.230831 2.969178 4.488004 10.390367 0.000000 11 C 2.494415 4.447411 5.929783 10.046085 1.559951 12 C 3.586941 2.425691 3.605241 10.451356 1.545800 13 C 4.669366 3.409359 4.386121 11.829481 1.533406 14 C 3.018762 5.376487 7.009872 10.085499 2.550037 15 C 1.298392 4.884405 6.488544 8.867630 2.553567 16 C 5.519494 4.295949 4.659787 12.928737 2.574581 17 C 5.495349 3.689002 4.700552 12.221055 2.546864 18 C 1.376529 5.987997 7.756084 6.861727 4.435747 19 C 6.848958 5.214977 5.202579 14.223803 3.864203 20 C 6.830070 4.713901 5.236735 13.572980 3.841964 21 C 6.059100 2.196953 1.323571 12.313848 3.594821 22 C 2.313956 6.459956 7.932480 7.769753 4.805014 23 C 7.391137 5.364099 5.450263 14.493696 4.329297 24 C 2.453197 6.714616 8.615667 5.392295 5.549442 25 C 6.402980 1.322769 1.352565 11.777764 4.116794 26 C 3.743545 7.843945 9.629528 4.830628 6.819665 27 C 2.828233 6.591395 8.674661 4.831245 5.636098 28 C 4.877459 8.717857 10.572019 3.509213 7.924391 29 C 4.213329 7.605227 9.706502 3.509482 6.927504 30 C 5.069921 8.615058 10.611661 2.590980 7.975982 31 C 6.464217 9.753280 11.757054 1.162659 9.295181 32 H 3.327773 4.959248 6.082551 10.933730 2.142270 33 H 2.972935 2.730924 4.162128 9.479896 2.159789 34 H 4.067528 3.300840 3.916569 11.131406 2.193584 35 H 2.788835 5.287304 7.161558 9.302556 2.828770 36 H 4.057125 5.499134 6.959136 11.051070 2.764467 37 H 3.250589 6.381102 7.969263 10.119913 3.498861 38 H 3.788696 1.921181 4.050943 9.738535 1.932031 39 H 5.268541 3.538227 4.939746 11.520027 2.709102 40 H 7.580952 6.051508 5.757675 15.062944 4.726879 41 H 7.571710 5.289684 5.822834 13.981958 4.712020 42 H 6.410181 3.226026 2.152633 12.918186 4.004051 43 H 3.358003 7.318830 8.674674 7.741328 5.824184 44 H 7.105747 2.102383 2.149514 11.943427 4.950604 45 H 4.108440 8.208602 9.829400 5.631448 7.095621 46 H 2.446331 5.907517 8.069291 5.650480 4.877441 47 H 5.844271 9.638243 11.411366 3.492060 8.893968 48 H 4.841984 7.789029 9.953490 3.492752 7.268707 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901735 3.066681 0.000000 15 C 1.504671 2.906095 3.870914 2.485992 0.000000 16 C 3.155123 3.098674 1.395172 3.813613 4.486532 17 C 3.570322 3.635424 1.396258 3.628592 4.915796 18 C 3.672370 4.449743 5.905517 4.275578 2.218702 19 C 4.435458 4.400198 2.450309 4.832909 5.824537 20 C 4.744225 4.800175 2.441079 4.681955 6.168686 21 C 4.896072 2.530906 3.609253 6.110982 5.431319 22 C 3.910869 4.571906 6.187055 4.756874 2.436332 23 C 5.069544 5.082686 2.795985 5.174683 6.526001 24 C 4.938420 5.578808 7.044897 5.325994 3.582464 25 C 5.634047 3.474952 4.213438 6.560415 6.142879 26 C 6.168991 6.680551 8.326504 6.619044 4.728365 27 C 5.218580 5.877677 7.077780 5.347062 4.120561 28 C 7.360382 7.819767 9.434160 7.689204 5.975578 29 C 6.580941 7.143412 8.347610 6.620797 5.505693 30 C 7.542187 8.027188 9.448584 7.694566 6.305292 31 C 8.916339 9.352481 10.749064 8.998907 7.715451 32 H 1.094343 2.812470 2.633326 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149376 2.579341 34 H 2.762724 1.089948 2.829994 4.230682 3.124384 35 H 2.165248 4.184885 3.537961 1.091002 2.743760 36 H 2.170609 4.234977 2.692157 1.092994 3.440907 37 H 2.162975 4.699319 4.008226 1.093024 2.718730 38 H 3.220037 2.409644 2.727076 3.781444 3.745966 39 H 3.761869 3.869267 2.130343 3.645686 4.943533 40 H 5.145140 5.084882 3.426299 5.607612 6.464634 41 H 5.628968 5.707773 3.426356 5.390952 7.026906 42 H 5.086319 2.870353 3.919104 6.387111 5.615767 43 H 4.944826 5.449425 7.188716 5.797009 3.496177 44 H 6.481073 4.457951 5.010555 7.275152 6.979253 45 H 6.356977 6.822697 8.582454 6.942783 4.859619 46 H 4.565035 5.317309 6.248052 4.563371 3.713114 47 H 8.300168 8.702798 10.410591 8.673579 6.872191 48 H 7.043782 7.601307 8.608230 6.936102 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640085 6.814342 0.000000 19 C 1.384615 2.782718 7.998667 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744982 4.286238 6.826291 4.501578 4.967780 22 C 6.654363 7.289137 1.372954 8.007444 8.555815 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917035 7.797101 1.469654 9.266943 9.165015 25 C 4.877271 4.314792 7.252523 5.542626 5.040538 26 C 9.117325 9.143927 2.509723 10.483682 10.510545 27 C 8.133398 7.594764 2.481071 9.430587 8.962073 28 C 10.316497 10.141559 3.778462 11.674494 11.520285 29 C 9.454418 8.763522 3.760529 10.734633 10.120413 30 C 10.473086 9.976418 4.270775 11.793953 11.348627 31 C 11.819646 11.195301 5.699077 13.125811 12.557439 32 H 2.736675 3.856075 4.305599 3.967525 4.822788 33 H 4.135605 4.487381 3.628621 5.466149 5.742830 34 H 2.891524 4.123830 4.787077 4.167586 5.117536 35 H 4.548218 3.839407 4.089521 5.566470 4.988522 36 H 3.347279 3.002399 5.342221 4.128837 3.842417 37 H 4.527542 4.630488 4.294488 5.489171 5.574009 38 H 4.015341 2.893807 4.928732 5.069053 4.213439 39 H 3.351904 1.084164 6.606272 3.866821 2.148143 40 H 2.152417 3.866103 8.650486 1.083440 3.410881 41 H 3.842238 2.165457 8.917646 3.400446 1.084121 42 H 3.676437 4.781574 7.099535 4.361392 5.342851 43 H 7.572927 8.328522 2.219766 8.915308 9.581923 44 H 5.763144 4.862632 7.956964 6.323497 5.493191 45 H 9.229524 9.525910 2.744184 10.600637 10.868653 46 H 7.383918 6.649312 2.668701 8.633483 8.001667 47 H 11.240648 11.165006 4.653936 12.608540 12.543504 48 H 9.803679 8.856484 4.628107 11.027605 10.178077 21 22 23 24 25 21 C 0.000000 22 C 6.865969 0.000000 23 C 5.039460 8.844954 0.000000 24 C 7.829011 2.537099 9.800632 0.000000 25 C 2.089243 7.654415 5.589856 7.956742 0.000000 26 C 8.833095 3.023295 11.093472 1.402923 9.031426 27 C 8.045842 3.775601 9.771826 1.402355 7.827424 28 C 9.883742 4.406698 12.200164 2.424385 9.869852 29 C 9.184175 4.956927 11.006457 2.425259 8.776399 30 C 10.047730 5.215311 12.165929 2.801316 9.757674 31 C 11.279661 6.619985 13.437218 4.229636 10.841268 32 H 4.931866 4.210357 4.841043 5.685565 6.023747 33 H 3.201144 3.814249 6.125417 4.662366 3.870492 34 H 2.644258 4.596326 5.107549 6.056717 4.134341 35 H 6.394955 4.866511 5.723455 4.890033 6.515559 36 H 6.130147 5.780541 4.312253 6.390230 6.560703 37 H 6.992252 4.638552 5.929340 5.349384 7.579655 38 H 3.676304 5.656468 5.115918 5.626761 3.139002 39 H 4.673872 7.271884 3.372240 7.419845 4.259036 40 H 5.013020 8.508883 2.162160 9.982411 6.291577 41 H 5.752836 9.428319 2.144633 9.837037 5.505674 42 H 1.081205 6.933265 5.137436 8.216946 3.149026 43 H 7.602630 1.080619 9.816346 2.947142 8.460826 44 H 3.135009 8.473706 6.176472 8.520958 1.081465 45 H 8.945430 2.725231 11.329844 2.165018 9.368946 46 H 7.481233 4.041488 8.876015 2.146418 7.163536 47 H 10.712493 5.065774 13.185262 3.407462 10.756804 48 H 9.543812 5.899328 11.167073 3.408624 8.917891 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136969 8.074132 7.515917 8.388941 33 H 5.702757 5.023945 6.817075 6.258319 7.061781 34 H 7.053657 6.554394 8.282874 7.860868 8.644908 35 H 6.244507 4.653909 7.180332 5.843022 7.012789 36 H 7.699224 6.337760 8.754295 7.578868 8.706202 37 H 6.537063 5.503347 7.625869 6.756736 7.725894 38 H 6.923144 5.325962 7.787059 6.401832 7.563877 39 H 8.796044 7.039229 9.685845 8.115610 9.387401 40 H 11.140792 10.253485 12.380325 11.584977 12.589008 41 H 11.208839 9.502352 12.145382 10.582898 11.865025 42 H 9.154340 8.590579 10.284739 9.784662 10.576929 43 H 2.914559 4.322616 4.251001 5.322139 5.296576 44 H 9.593333 8.244696 10.320359 9.074224 10.085564 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382028 3.255958 0.000000 34 H 10.009069 2.600694 1.779371 0.000000 35 H 8.253041 3.058782 4.262094 4.741862 0.000000 36 H 9.983796 2.497251 4.715037 4.522362 1.776205 37 H 9.032192 2.474152 4.856141 4.871244 1.774242 38 H 8.734620 4.031691 2.595468 3.460912 3.485379 39 H 10.537639 4.316169 4.524804 4.583232 3.536803 40 H 13.947537 4.492455 6.144166 4.647957 6.436767 41 H 13.010795 5.802728 6.595949 6.117768 5.550454 42 H 11.854729 4.892616 3.584330 2.543418 6.828021 43 H 6.630578 5.142605 4.653963 5.377114 5.922956 44 H 11.073345 6.955244 4.764855 5.186555 7.110679 45 H 4.579426 6.841235 5.857521 7.035048 6.727608 46 H 4.595302 5.568495 4.590146 6.084964 3.764398 47 H 2.674648 8.952499 7.679124 9.101292 8.210232 48 H 2.674653 8.044135 6.782566 8.410863 6.042557 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982829 4.816679 0.000000 39 H 3.161979 4.703490 2.407630 0.000000 40 H 4.931716 6.133618 6.047652 4.950171 0.000000 41 H 4.514283 6.281911 4.762547 2.499037 4.299195 42 H 6.394121 7.165869 4.506810 5.344456 4.652656 43 H 6.815840 5.598876 6.651067 8.332546 9.348735 44 H 7.244159 8.325833 3.662557 4.640789 7.107318 45 H 8.026549 6.781277 7.418347 9.290126 11.169115 46 H 5.484971 4.852735 4.466838 6.038845 9.507875 47 H 9.749718 8.557200 8.798575 10.735909 13.276565 48 H 7.810239 7.145120 6.522440 8.103590 11.935205 41 42 43 44 45 41 H 0.000000 42 H 6.217615 0.000000 43 H 10.473558 7.597284 0.000000 44 H 5.767596 4.166306 9.282413 0.000000 45 H 11.639672 9.144856 2.246485 10.012278 0.000000 46 H 8.494057 8.085729 4.795916 7.557563 4.296970 47 H 13.190955 11.066846 4.697753 11.212833 2.451857 48 H 10.535533 10.230425 6.345084 9.101746 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760238 0.0623323 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4212503493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 992. 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 5.44D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1628 992. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000469 -0.000002908 -0.000001941 2 9 0.000000308 -0.000002220 -0.000000714 3 9 -0.000000140 0.000001161 -0.000000181 4 8 -0.000000185 0.000001350 0.000000539 5 7 -0.000000007 -0.000001007 0.000002723 6 7 0.000000121 -0.000000158 -0.000001265 7 7 -0.000000272 0.000000281 0.000003463 8 7 -0.000000135 -0.000001075 0.000004836 9 7 -0.000000298 0.000002484 -0.000000025 10 6 -0.000000014 -0.000000011 0.000000108 11 6 0.000000106 -0.000000332 -0.000001555 12 6 0.000000059 -0.000001323 0.000001241 13 6 -0.000000031 0.000000332 -0.000000006 14 6 0.000000044 0.000001007 -0.000002639 15 6 0.000000214 -0.000000996 -0.000001522 16 6 0.000000119 -0.000000821 -0.000000337 17 6 -0.000000228 0.000001755 0.000000321 18 6 0.000000213 -0.000001042 -0.000001359 19 6 0.000000085 -0.000000561 -0.000000447 20 6 -0.000000271 0.000002068 0.000000259 21 6 0.000000012 -0.000001855 0.000003562 22 6 0.000000396 -0.000002568 -0.000001736 23 6 -0.000000079 0.000000905 -0.000000132 24 6 0.000000086 -0.000000323 -0.000001067 25 6 -0.000000300 0.000000144 0.000004733 26 6 0.000000174 -0.000001141 -0.000001187 27 6 -0.000000110 0.000001239 -0.000000692 28 6 0.000000105 -0.000000434 -0.000000841 29 6 -0.000000268 0.000001963 -0.000000472 30 6 -0.000000133 0.000001138 -0.000000513 31 6 -0.000000122 0.000001893 -0.000000309 32 1 0.000000267 -0.000001287 -0.000001986 33 1 0.000000086 -0.000001397 0.000001330 34 1 0.000000248 -0.000002371 0.000000808 35 1 -0.000000097 0.000001918 -0.000002257 36 1 -0.000000014 0.000001430 -0.000002688 37 1 0.000000143 0.000000675 -0.000003799 38 1 -0.000000264 0.000001401 0.000001674 39 1 -0.000000359 0.000002653 0.000000597 40 1 0.000000217 -0.000001475 -0.000000748 41 1 -0.000000408 0.000003193 0.000000506 42 1 0.000000173 -0.000002899 0.000003174 43 1 0.000000499 -0.000003471 -0.000001842 44 1 -0.000000455 0.000001017 0.000005625 45 1 0.000000405 -0.000002320 -0.000001488 46 1 -0.000000184 0.000001866 -0.000000611 47 1 0.000000191 -0.000001055 -0.000000996 48 1 -0.000000368 0.000003176 -0.000000144 ------------------------------------------------------------------- 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 0.000000096 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 51 DE= 2.05D-11 DEPred=-3.25D-12 R=-6.29D+00 Trust test=-6.29D+00 RLast= 3.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00032 0.00196 0.00250 0.00391 0.00472 Eigenvalues --- 0.00574 0.01000 0.01237 0.01411 0.01514 Eigenvalues --- 0.01811 0.01924 0.01961 0.02061 0.02073 Eigenvalues --- 0.02137 0.02151 0.02164 0.02169 0.02192 Eigenvalues --- 0.02194 0.02208 0.02214 0.02220 0.02237 Eigenvalues --- 0.02248 0.02269 0.02277 0.02291 0.02485 Eigenvalues --- 0.02523 0.02604 0.02885 0.03901 0.04700 Eigenvalues --- 0.04887 0.04959 0.05534 0.05609 0.05633 Eigenvalues --- 0.05703 0.05914 0.06389 0.06602 0.07166 Eigenvalues --- 0.07473 0.08212 0.08965 0.09327 0.12349 Eigenvalues --- 0.13927 0.14615 0.15161 0.15974 0.15997 Eigenvalues --- 0.15998 0.16002 0.16009 0.16018 0.16022 Eigenvalues --- 0.16045 0.16110 0.16610 0.16743 0.17246 Eigenvalues --- 0.17810 0.18678 0.19618 0.21072 0.21980 Eigenvalues --- 0.22520 0.22773 0.23307 0.23719 0.24085 Eigenvalues --- 0.24359 0.24594 0.24777 0.24987 0.25051 Eigenvalues --- 0.25168 0.25685 0.25932 0.26677 0.27661 Eigenvalues --- 0.28277 0.29097 0.29491 0.30861 0.31891 Eigenvalues --- 0.32290 0.32963 0.33850 0.34452 0.34487 Eigenvalues --- 0.34537 0.34595 0.34791 0.35157 0.35304 Eigenvalues --- 0.35408 0.35423 0.35455 0.35520 0.35576 Eigenvalues --- 0.35624 0.35691 0.35946 0.36098 0.36266 Eigenvalues --- 0.37306 0.41377 0.41929 0.42603 0.42935 Eigenvalues --- 0.43196 0.44254 0.45292 0.46151 0.46425 Eigenvalues --- 0.46808 0.46917 0.47573 0.47699 0.48132 Eigenvalues --- 0.48878 0.49520 0.50625 0.52042 0.53305 Eigenvalues --- 0.53554 0.55103 0.56737 0.57491 0.61640 Eigenvalues --- 0.62644 0.66065 1.27095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.65008471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.18153794D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 -0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65394 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 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 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-3.13970 -0.00000 0.00000 0.00001 0.00001 -3.13969 D105 3.14133 -0.00000 0.00000 -0.00001 -0.00001 3.14132 D106 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D107 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D108 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D109 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D111 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D112 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D113 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D114 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D115 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D119 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14096 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 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 0.000415 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-1.107838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750569 -1.701831 2.561315 2 9 0 -3.564241 -1.135612 1.728446 3 9 0 -6.998816 -1.092783 -1.443516 4 8 0 -0.864747 0.296231 -1.249985 5 7 0 -2.135479 2.031956 0.742195 6 7 0 1.550915 -1.020056 0.227153 7 7 0 -1.833426 2.739957 -0.366312 8 7 0 -3.515188 3.729901 0.759001 9 7 0 8.659151 0.912087 -1.677924 10 6 0 -1.554875 -0.207075 -0.135196 11 6 0 -0.884137 -1.560283 0.255165 12 6 0 -1.433944 0.798779 1.032336 13 6 0 -3.029925 -0.450658 -0.476123 14 6 0 -0.801624 -2.504743 -0.945147 15 6 0 0.479659 -1.381952 0.865326 16 6 0 -3.962319 -0.898735 0.460025 17 6 0 -3.507822 -0.232484 -1.769782 18 6 0 2.650889 -0.965785 1.052952 19 6 0 -5.297013 -1.122046 0.166967 20 6 0 -4.838953 -0.442717 -2.115093 21 6 0 -3.139700 2.632631 1.396848 22 6 0 2.402108 -1.304671 2.359958 23 6 0 -5.712473 -0.884487 -1.134346 24 6 0 3.947683 -0.566705 0.488200 25 6 0 -2.690688 3.745933 -0.313089 26 6 0 5.110926 -0.519272 1.271022 27 6 0 4.033243 -0.222261 -0.868501 28 6 0 6.322943 -0.140007 0.719952 29 6 0 5.240403 0.158529 -1.431381 30 6 0 6.394682 0.201871 -0.638237 31 6 0 7.642986 0.593407 -1.211418 32 1 0 -1.525479 -2.012171 1.018096 33 1 0 -0.376749 1.029764 1.186520 34 1 0 -1.850099 0.392434 1.954120 35 1 0 -0.146605 -2.087190 -1.711231 36 1 0 -1.792598 -2.665264 -1.377397 37 1 0 -0.401481 -3.472692 -0.632639 38 1 0 -1.066338 1.250124 -1.305942 39 1 0 -2.801654 0.104972 -2.520024 40 1 0 -5.984068 -1.468779 0.929577 41 1 0 -5.197517 -0.270234 -3.123558 42 1 0 -3.552402 2.246688 2.318655 43 1 0 3.084732 -1.344424 3.196728 44 1 0 -2.712057 4.513900 -1.074230 45 1 0 5.076456 -0.781772 2.323118 46 1 0 3.134829 -0.257649 -1.474161 47 1 0 7.216281 -0.107209 1.334325 48 1 0 5.295554 0.423201 -2.481993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430786 0.000000 3 F 8.744288 4.675413 0.000000 4 O 4.596466 4.267140 6.292345 0.000000 5 N 5.057632 3.612137 6.180078 2.931942 0.000000 6 N 2.560016 5.332172 8.711735 3.122495 4.813476 7 N 5.914179 4.733262 6.521620 2.773268 1.349552 8 N 7.137838 4.961395 6.343896 4.780266 2.187897 9 N 9.346089 12.853316 15.787539 9.553379 11.119133 10 C 3.849746 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087695 6.363441 2.390083 3.835002 12 C 3.655533 2.960507 6.377747 2.405312 1.448123 13 C 5.008352 2.369553 4.135248 2.417581 2.906494 14 C 3.917811 4.081014 6.375516 2.818221 5.020750 15 C 1.747024 4.142316 7.832111 3.016333 4.302194 16 C 5.222231 1.350358 3.589072 3.734571 3.464955 17 C 6.249101 3.613366 3.610208 2.745099 3.649800 18 C 2.535378 6.254037 9.968214 4.388155 5.656178 19 C 6.530107 2.332573 2.343213 4.864590 4.502656 20 C 7.395736 4.108258 2.353425 4.133856 4.647244 21 C 5.939506 3.806553 6.069527 4.199987 1.340835 22 C 1.710515 6.002059 10.143406 5.125126 5.860029 23 C 7.489785 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634846 11.128079 5.188972 6.619851 25 C 7.055677 5.362876 6.576549 4.014010 2.087965 26 C 4.698513 8.709055 12.423506 6.536757 7.700573 27 C 4.972798 8.080848 11.081281 4.940109 6.762320 28 C 6.072995 9.988228 13.529880 7.465511 8.732859 29 C 6.289767 9.443573 12.303025 6.109397 7.914405 30 C 6.761451 10.323284 13.479999 7.285770 8.832805 31 C 8.185783 11.714702 14.740403 8.513010 10.074940 32 H 2.767350 2.330130 6.071427 3.302950 4.099169 33 H 3.259221 3.891355 7.434654 2.590901 2.072425 34 H 3.393834 2.307409 6.345005 3.353574 2.058697 35 H 4.382701 4.941368 6.929164 2.531635 5.190596 36 H 4.786371 3.889063 5.438913 3.106057 5.164699 37 H 3.829427 4.586908 7.060193 3.847144 5.932797 38 H 5.193348 4.597691 6.379846 0.976566 2.439097 39 H 6.457773 4.491111 4.495515 2.324046 3.846964 40 H 6.933413 2.569971 2.608191 5.837224 5.205947 41 H 8.351465 5.192149 2.596884 4.754371 5.442444 42 H 5.845105 3.433430 6.097850 4.874727 2.130494 43 H 2.445364 6.812363 11.102843 6.169553 6.683957 44 H 7.990137 6.363820 7.067360 4.607839 3.129200 45 H 4.429057 8.668361 12.652923 7.016200 7.901164 46 H 4.904633 7.476968 10.168046 4.043965 6.158788 47 H 6.771541 10.836633 14.517464 8.493789 9.611559 48 H 7.113902 9.932455 12.430936 6.283572 8.258556 6 7 8 9 10 6 N 0.000000 7 N 5.093493 0.000000 8 N 6.964938 2.252696 0.000000 9 N 7.608516 10.731058 12.731583 0.000000 10 C 3.230816 2.969176 4.488005 10.390325 0.000000 11 C 2.494415 4.447410 5.929783 10.046083 1.559950 12 C 3.586901 2.425691 3.605241 10.451263 1.545800 13 C 4.669358 3.409354 4.386124 11.829450 1.533406 14 C 3.018778 5.376482 7.009874 10.085532 2.550037 15 C 1.298392 4.884406 6.488539 8.867628 2.553568 16 C 5.519483 4.295940 4.659783 12.928704 2.574581 17 C 5.495347 3.689002 4.700562 12.221035 2.546864 18 C 1.376529 5.987981 7.756054 6.861727 4.435740 19 C 6.848952 5.214968 5.202575 14.223777 3.864204 20 C 6.830070 4.713899 5.236746 13.572966 3.841964 21 C 6.059057 2.196953 1.323571 12.313706 3.594823 22 C 2.313956 6.459978 7.932488 7.769755 4.805021 23 C 7.391135 5.364092 5.450266 14.493679 4.329297 24 C 2.453196 6.714569 8.615602 5.392295 5.549424 25 C 6.402946 1.322769 1.352565 11.777619 4.116793 26 C 3.743545 7.843945 9.629511 4.830628 6.819665 27 C 2.828231 6.591262 8.674512 4.831245 5.636048 28 C 4.877457 8.717828 10.571969 3.509213 7.924380 29 C 4.213327 7.605078 9.706331 3.509482 6.927451 30 C 5.069919 8.614962 10.611540 2.590980 7.975947 31 C 6.464215 9.753167 11.756913 1.162659 9.295142 32 H 3.327774 4.959248 6.082554 10.933732 2.142270 33 H 2.972884 2.730926 4.162128 9.479787 2.159789 34 H 4.067486 3.300840 3.916569 11.131313 2.193584 35 H 2.788850 5.287299 7.161560 9.302586 2.828771 36 H 4.057138 5.499125 6.959141 11.051100 2.764465 37 H 3.250618 6.381098 7.969265 10.119978 3.498861 38 H 3.788682 1.921180 4.050944 9.738468 1.932031 39 H 5.268542 3.538233 4.939761 11.520010 2.709102 40 H 7.580944 6.051497 5.757667 15.062916 4.726879 41 H 7.571713 5.289685 5.822848 13.981952 4.712020 42 H 6.410137 3.226026 2.152633 12.918043 4.004055 43 H 3.358003 7.318859 8.674689 7.741332 5.824194 44 H 7.105717 2.102383 2.149514 11.943277 4.950602 45 H 4.108441 8.208659 9.829446 5.631448 7.095642 46 H 2.446327 5.907328 8.069094 5.650481 4.877367 47 H 5.844270 9.638243 11.411347 3.492060 8.893967 48 H 4.841982 7.788827 9.953265 3.492753 7.268637 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523976 2.526598 0.000000 14 C 1.529563 3.901733 3.066688 0.000000 15 C 1.504672 2.906089 3.870913 2.485992 0.000000 16 C 3.155126 3.098673 1.395172 3.813629 4.486528 17 C 3.570319 3.635428 1.396258 3.628594 4.915798 18 C 3.672370 4.449716 5.905512 4.275586 2.218702 19 C 4.435460 4.400197 2.450309 4.832926 5.824533 20 C 4.744223 4.800178 2.441080 4.681961 6.168686 21 C 4.896073 2.530906 3.609258 6.110986 5.431311 22 C 3.910869 4.571912 6.187057 4.756868 2.436331 23 C 5.069544 5.082687 2.795985 5.174695 6.525999 24 C 4.938420 5.578758 7.044885 5.326011 3.582463 25 C 5.634046 3.474952 4.213436 6.560413 6.142879 26 C 6.168991 6.680535 8.326504 6.619044 4.728366 27 C 5.218578 5.877571 7.077745 5.347106 4.120558 28 C 7.360382 7.819731 9.434153 7.689212 5.975578 29 C 6.580938 7.143300 8.347572 6.620841 5.505691 30 C 7.542185 8.027109 9.448560 7.694593 6.305291 31 C 8.916337 9.352393 10.749035 8.998937 7.715450 32 H 1.094343 2.812476 2.633319 2.149631 2.107390 33 H 2.798787 1.093064 3.463434 4.149370 2.579336 34 H 2.762722 1.089948 2.829995 4.230684 3.124370 35 H 2.165248 4.184880 3.537974 1.091002 2.743759 36 H 2.170609 4.234977 2.692165 1.092994 3.440908 37 H 2.162976 4.699318 4.008230 1.093024 2.718732 38 H 3.220037 2.409645 2.727074 3.781438 3.745975 39 H 3.761864 3.869271 2.130343 3.645679 4.943536 40 H 5.145143 5.084880 3.426299 5.607632 6.464629 41 H 5.628964 5.707777 3.426356 5.390954 7.026908 42 H 5.086321 2.870353 3.919113 6.387119 5.615756 43 H 4.944826 5.449435 7.188719 5.797001 3.496176 44 H 6.481072 4.457951 5.010550 7.275148 6.979255 45 H 6.356979 6.822724 8.582470 6.942767 4.859621 46 H 4.565031 5.317165 6.248001 4.563436 3.713110 47 H 8.300168 8.702781 10.410592 8.673579 6.872191 48 H 7.043779 7.601165 8.608179 6.936161 6.136446 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640074 6.814343 0.000000 19 C 1.384615 2.782718 7.998658 0.000000 20 C 2.758201 1.391168 8.149101 2.424687 0.000000 21 C 3.744981 4.286250 6.826257 4.501578 4.967792 22 C 6.654357 7.289143 1.372954 8.007436 8.555818 23 C 2.367544 2.385241 8.645040 1.386527 1.385664 24 C 7.917018 7.797098 1.469654 9.266930 9.165014 25 C 4.877262 4.314796 7.252503 5.542617 5.040541 26 C 9.117318 9.143935 2.509723 10.483676 10.510553 27 C 8.133364 7.594740 2.481071 9.430561 8.962057 28 C 10.316484 10.141561 3.778463 11.674484 11.520288 29 C 9.454381 8.763495 3.760528 10.734604 10.120394 30 C 10.473059 9.976404 4.270775 11.793932 11.348619 31 C 11.819615 11.195284 5.699077 13.125787 12.557427 32 H 2.736672 3.856064 4.305600 3.967519 4.822776 33 H 4.135604 4.487383 3.628588 5.466148 5.742832 34 H 2.891524 4.123834 4.787041 4.167587 5.117540 35 H 4.548236 3.839419 4.089527 5.566492 4.988540 36 H 3.347302 3.002395 5.342228 4.128862 3.842420 37 H 4.527554 4.630485 4.294504 5.489184 5.574009 38 H 4.015338 2.893807 4.928733 5.069050 4.213438 39 H 3.351904 1.084164 6.606278 3.866821 2.148143 40 H 2.152417 3.866103 8.650474 1.083440 3.410881 41 H 3.842238 2.165457 8.917651 3.400447 1.084121 42 H 3.676442 4.781590 7.099494 4.361399 5.342868 43 H 7.572919 8.328529 2.219766 8.915298 9.581926 44 H 5.763134 4.862633 7.956950 6.323485 5.493190 45 H 9.229531 9.525931 2.744186 10.600643 10.868671 46 H 7.383872 6.649273 2.668699 8.633449 8.001640 47 H 11.240641 11.165015 4.653937 12.608535 12.543513 48 H 9.803632 8.856443 4.628106 11.027568 10.178048 21 22 23 24 25 21 C 0.000000 22 C 6.865971 0.000000 23 C 5.039467 8.844951 0.000000 24 C 7.828946 2.537099 9.800626 0.000000 25 C 2.089243 7.654434 5.589851 7.956689 0.000000 26 C 8.833072 3.023298 11.093474 1.402923 9.031421 27 C 8.045702 3.775601 9.771807 1.402355 7.827279 28 C 9.883690 4.406701 12.200161 2.424385 9.869816 29 C 9.184018 4.956927 11.006436 2.425259 8.776233 30 C 10.047616 5.215313 12.165916 2.801316 9.757563 31 C 11.279530 6.619987 13.437202 4.229636 10.841137 32 H 4.931871 4.210355 4.841033 5.685566 6.023747 33 H 3.201143 3.814261 6.125417 4.662304 3.870493 34 H 2.644258 4.596318 5.107552 6.056662 4.134341 35 H 6.394958 4.866504 5.723477 4.890048 6.515558 36 H 6.130155 5.780536 4.312269 6.390244 6.560698 37 H 6.992255 4.638542 5.929347 5.349417 7.579653 38 H 3.676306 5.656494 5.115915 5.626742 3.139003 39 H 4.673887 7.271896 3.372240 7.419847 4.259046 40 H 5.013016 8.508870 2.162160 9.982396 6.291564 41 H 5.752851 9.428325 2.144633 9.837041 5.505681 42 H 1.081205 6.933257 5.137450 8.216875 3.149026 43 H 7.602637 1.080619 9.816342 2.947143 8.460853 44 H 3.135009 8.473731 6.176464 8.520909 1.081465 45 H 8.945465 2.725237 11.329855 2.165019 9.369004 46 H 7.481050 4.041485 8.875988 2.146418 7.163338 47 H 10.712468 5.065778 13.185264 3.407462 10.756799 48 H 9.543610 5.899327 11.167044 3.408624 8.917666 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136972 8.074133 7.515919 8.388943 33 H 5.702739 5.023814 6.817032 6.258183 7.061686 34 H 7.053631 6.554293 8.282831 7.860761 8.644827 35 H 6.244504 4.653954 7.180336 5.843067 7.012813 36 H 7.699224 6.337796 8.754302 7.578906 8.706226 37 H 6.537067 5.503427 7.625888 6.756820 7.725948 38 H 6.923156 5.325880 7.787052 6.401742 7.563826 39 H 8.796058 7.039207 9.685853 8.115584 9.387391 40 H 11.140783 10.253459 12.380311 11.584947 12.588985 41 H 11.208851 9.502343 12.145391 10.582886 11.865023 42 H 9.154307 8.590442 10.284679 9.784509 10.576812 43 H 2.914564 4.322616 4.251006 5.322140 5.296579 44 H 9.593336 8.244551 10.320328 9.074053 10.085453 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146737 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873947 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788795 0.000000 33 H 8.381925 3.255967 0.000000 34 H 10.008980 2.600701 1.779371 0.000000 35 H 8.253069 3.058782 4.262081 4.741859 0.000000 36 H 9.983823 2.497252 4.715033 4.522370 1.776206 37 H 9.032253 2.474151 4.856137 4.871244 1.774243 38 H 8.734560 4.031691 2.595469 3.460913 3.485374 39 H 10.537625 4.316157 4.524807 4.583236 3.536808 40 H 13.947511 4.492452 6.144165 4.647956 6.436791 41 H 13.010790 5.802715 6.595951 6.117773 5.550469 42 H 11.854597 4.892623 3.584328 2.543419 6.828027 43 H 6.630582 5.142603 4.653983 5.377110 5.922947 44 H 11.073211 6.955243 4.764857 5.186556 7.110676 45 H 4.579426 6.841236 5.857556 7.035061 6.727589 46 H 4.595303 5.568497 4.589971 6.084836 3.764470 47 H 2.674648 8.952500 7.679105 9.101266 8.210227 48 H 2.674653 8.044138 6.782398 8.410732 6.042618 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.982816 4.816676 0.000000 39 H 3.161961 4.703481 2.407632 0.000000 40 H 4.931747 6.133634 6.047648 4.950171 0.000000 41 H 4.514280 6.281909 4.762547 2.499037 4.299195 42 H 6.394137 7.165875 4.506813 5.344473 4.652658 43 H 6.815833 5.598862 6.651097 8.332559 9.348720 44 H 7.244150 8.325829 3.662556 4.640797 7.107302 45 H 8.026534 6.781249 7.418396 9.290154 11.169115 46 H 5.485026 4.852850 4.466707 6.038804 9.507842 47 H 9.749717 8.557203 8.798587 10.735924 13.276555 48 H 7.810291 7.145229 6.522313 8.103549 11.935169 41 42 43 44 45 41 H 0.000000 42 H 6.217635 0.000000 43 H 10.473564 7.597279 0.000000 44 H 5.767599 4.166306 9.282446 0.000000 45 H 11.639694 9.144878 2.246494 10.012345 0.000000 46 H 8.494036 8.085556 4.795914 7.557360 4.296970 47 H 13.190969 11.066810 4.697760 11.212836 2.451857 48 H 10.535511 10.230233 6.345085 9.101508 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305208 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760229 0.0623329 0.0596375 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4228749520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2421 761. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000498 -0.000002875 -0.000001845 2 9 0.000000304 -0.000002252 -0.000000676 3 9 -0.000000089 0.000001168 -0.000000182 4 8 -0.000000246 0.000001375 0.000000637 5 7 0.000000038 -0.000001037 0.000002568 6 7 -0.000000002 -0.000000162 -0.000001258 7 7 -0.000000313 0.000000315 0.000003620 8 7 -0.000000150 -0.000001067 0.000004847 9 7 -0.000000285 0.000002463 -0.000000041 10 6 -0.000000009 0.000000142 -0.000000010 11 6 0.000000222 -0.000000462 -0.000001550 12 6 0.000000098 -0.000001269 0.000001218 13 6 -0.000000000 0.000000292 0.000000127 14 6 0.000000024 0.000001032 -0.000002621 15 6 0.000000191 -0.000000952 -0.000001670 16 6 0.000000171 -0.000000777 -0.000000457 17 6 -0.000000287 0.000001771 0.000000260 18 6 0.000000283 -0.000001050 -0.000001316 19 6 0.000000047 -0.000000577 -0.000000490 20 6 -0.000000184 0.000002086 0.000000264 21 6 -0.000000031 -0.000001794 0.000003536 22 6 0.000000406 -0.000002537 -0.000001753 23 6 -0.000000170 0.000000852 -0.000000077 24 6 0.000000086 -0.000000311 -0.000001085 25 6 -0.000000245 0.000000078 0.000004695 26 6 0.000000173 -0.000001132 -0.000001197 27 6 -0.000000118 0.000001209 -0.000000602 28 6 0.000000138 -0.000000372 -0.000001044 29 6 -0.000000140 0.000001977 -0.000000420 30 6 -0.000000106 0.000001112 -0.000000496 31 6 -0.000000261 0.000001869 -0.000000235 32 1 0.000000248 -0.000001283 -0.000001966 33 1 0.000000114 -0.000001426 0.000001333 34 1 0.000000230 -0.000002378 0.000000797 35 1 -0.000000098 0.000001921 -0.000002254 36 1 -0.000000020 0.000001421 -0.000002702 37 1 0.000000152 0.000000658 -0.000003805 38 1 -0.000000272 0.000001346 0.000001703 39 1 -0.000000355 0.000002687 0.000000617 40 1 0.000000226 -0.000001484 -0.000000755 41 1 -0.000000412 0.000003195 0.000000525 42 1 0.000000147 -0.000002950 0.000003181 43 1 0.000000557 -0.000003462 -0.000001851 44 1 -0.000000460 0.000001032 0.000005653 45 1 0.000000287 -0.000002352 -0.000001458 46 1 -0.000000197 0.000001868 -0.000000638 47 1 0.000000173 -0.000001063 -0.000001018 48 1 -0.000000361 0.000003152 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005653 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 0.000000113 RMS 0.000000033 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 52 DE= -4.91D-11 DEPred=-1.11D-11 R= 4.43D+00 Trust test= 4.43D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00201 0.00297 0.00367 0.00474 Eigenvalues --- 0.00560 0.00994 0.01229 0.01410 0.01515 Eigenvalues --- 0.01809 0.01921 0.01965 0.02063 0.02073 Eigenvalues --- 0.02137 0.02152 0.02162 0.02170 0.02192 Eigenvalues --- 0.02195 0.02208 0.02215 0.02220 0.02238 Eigenvalues --- 0.02248 0.02269 0.02276 0.02291 0.02485 Eigenvalues --- 0.02524 0.02589 0.02895 0.03886 0.04693 Eigenvalues --- 0.04850 0.04955 0.05530 0.05602 0.05623 Eigenvalues --- 0.05702 0.05874 0.06403 0.06585 0.07160 Eigenvalues --- 0.07511 0.08179 0.08912 0.09308 0.12245 Eigenvalues --- 0.13345 0.14663 0.15081 0.15940 0.15978 Eigenvalues --- 0.15999 0.16002 0.16003 0.16014 0.16022 Eigenvalues --- 0.16025 0.16110 0.16591 0.16722 0.17076 Eigenvalues --- 0.17848 0.18656 0.19393 0.21058 0.21943 Eigenvalues --- 0.22514 0.22748 0.23127 0.23608 0.24041 Eigenvalues --- 0.24347 0.24605 0.24790 0.24985 0.25040 Eigenvalues --- 0.25123 0.25723 0.25860 0.26548 0.27635 Eigenvalues --- 0.28230 0.28389 0.29360 0.30719 0.31736 Eigenvalues --- 0.32035 0.32916 0.33843 0.34449 0.34479 Eigenvalues --- 0.34539 0.34572 0.34794 0.35102 0.35221 Eigenvalues --- 0.35406 0.35421 0.35459 0.35518 0.35555 Eigenvalues --- 0.35603 0.35655 0.35873 0.36084 0.36260 Eigenvalues --- 0.37352 0.41274 0.41979 0.42648 0.42948 Eigenvalues --- 0.43203 0.44231 0.45246 0.46181 0.46376 Eigenvalues --- 0.46553 0.46927 0.47586 0.47700 0.48081 Eigenvalues --- 0.48887 0.49471 0.50184 0.52028 0.53286 Eigenvalues --- 0.53553 0.55073 0.56733 0.57631 0.61720 Eigenvalues --- 0.62571 0.66170 1.26938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.60626901D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34610 0.65390 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 -0.00000 0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 0.00000 0.00000 -0.00000 0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 -0.00000 0.00000 -0.00000 2.65394 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 -0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 0.00000 -0.00000 0.00000 -0.00000 2.73656 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 0.00000 -0.00000 2.45361 R11 2.60126 0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 -0.00000 0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 -0.00000 0.00000 2.06801 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 0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 -0.00000 0.00000 2.61654 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 2.62016 -0.00000 -0.00000 0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 R36 2.61853 0.00000 0.00000 -0.00000 0.00000 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 2.04207 0.00000 -0.00000 -0.00000 -0.00000 2.04207 R40 2.65114 -0.00000 -0.00000 0.00000 0.00000 2.65114 R41 2.65007 -0.00000 -0.00000 0.00000 -0.00000 2.65007 R42 2.04367 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 -0.00000 -0.00000 0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69914 -0.00000 -0.00000 0.00000 -0.00000 2.69914 A1 1.56373 -0.00000 -0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 0.00000 -0.00000 0.00000 1.86931 A3 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A4 1.91096 -0.00000 0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 -0.00000 -0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 0.00000 -0.00000 0.00000 0.00000 1.79351 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 1.90863 -0.00000 0.00000 -0.00000 0.00000 1.90863 A14 1.92468 0.00000 -0.00000 0.00000 -0.00000 1.92468 A15 1.94170 0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 -0.00000 -0.00000 0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 -0.00000 -0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 -0.00000 0.00000 -0.00000 0.00000 1.90047 A20 1.87278 0.00000 0.00000 -0.00000 0.00000 1.87278 A21 1.94431 0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89321 0.00000 -0.00000 0.00000 -0.00000 1.89321 A23 1.87754 0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 0.00000 0.00000 -0.00000 0.00000 1.89622 A25 1.94583 -0.00000 -0.00000 0.00000 0.00000 1.94583 A26 1.90580 0.00000 -0.00000 0.00000 0.00000 1.90580 A27 2.14683 0.00000 0.00000 0.00000 0.00000 2.14683 A28 2.10647 -0.00000 -0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 -0.00000 -0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 -0.00000 0.00000 -0.00000 0.00000 1.92527 A31 1.93063 0.00000 0.00000 -0.00000 0.00000 1.93063 A32 1.92005 0.00000 0.00000 -0.00000 -0.00000 1.92005 A33 1.89954 -0.00000 0.00000 -0.00000 -0.00000 1.89954 A34 1.89642 -0.00000 -0.00000 0.00000 -0.00000 1.89642 A35 1.89118 -0.00000 -0.00000 0.00000 0.00000 1.89118 A36 1.98258 -0.00000 -0.00000 0.00000 -0.00000 1.98258 A37 2.10891 0.00000 0.00000 -0.00000 0.00000 2.10891 A38 2.19141 -0.00000 -0.00000 0.00000 -0.00000 2.19141 A39 2.08243 0.00000 0.00000 -0.00000 0.00000 2.08243 A40 2.04281 -0.00000 -0.00000 0.00000 -0.00000 2.04281 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 2.05652 -0.00000 0.00000 0.00000 0.00000 2.05652 A44 2.09267 0.00000 -0.00000 -0.00000 -0.00000 2.09267 A45 2.00047 0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07748 0.00000 0.00000 -0.00000 0.00000 2.07748 A47 2.20524 -0.00000 -0.00000 0.00000 -0.00000 2.20524 A48 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 A49 2.11054 -0.00000 -0.00000 0.00000 0.00000 2.11054 A50 2.12402 0.00000 0.00000 -0.00000 -0.00000 2.12402 A51 2.06654 0.00000 0.00000 -0.00000 0.00000 2.06654 A52 2.12154 -0.00000 0.00000 -0.00000 -0.00000 2.12154 A53 2.09510 -0.00000 -0.00000 0.00000 -0.00000 2.09510 A54 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A55 2.14389 -0.00000 -0.00000 -0.00000 -0.00000 2.14389 A56 2.21243 0.00000 0.00000 0.00000 0.00000 2.21243 A57 1.92232 -0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10624 0.00000 -0.00000 -0.00000 -0.00000 2.10624 A59 2.25462 -0.00000 -0.00000 0.00000 0.00000 2.25462 A60 2.06896 0.00000 0.00000 -0.00000 0.00000 2.06896 A61 2.08481 -0.00000 -0.00000 0.00000 0.00000 2.08481 A62 2.12941 -0.00000 -0.00000 -0.00000 -0.00000 2.12941 A63 2.12515 -0.00000 -0.00000 0.00000 -0.00000 2.12514 A64 2.08552 0.00000 0.00000 -0.00000 0.00000 2.08552 A65 2.07252 0.00000 -0.00000 -0.00000 -0.00000 2.07252 A66 2.00197 0.00000 -0.00000 -0.00000 -0.00000 2.00197 A67 2.12297 0.00000 0.00000 -0.00000 0.00000 2.12297 A68 2.15824 -0.00000 -0.00000 0.00000 -0.00000 2.15824 A69 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A70 2.10203 -0.00000 -0.00000 0.00000 -0.00000 2.10203 A71 2.07160 0.00000 0.00000 -0.00000 0.00000 2.07160 A72 2.11038 -0.00000 0.00000 0.00000 0.00000 2.11038 A73 2.07364 0.00000 0.00000 -0.00000 0.00000 2.07364 A74 2.09917 -0.00000 -0.00000 0.00000 -0.00000 2.09917 A75 2.09104 0.00000 -0.00000 0.00000 -0.00000 2.09104 A76 2.09886 0.00000 0.00000 -0.00000 0.00000 2.09886 A77 2.09329 -0.00000 -0.00000 0.00000 -0.00000 2.09329 A78 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A79 2.10002 0.00000 -0.00000 0.00000 0.00000 2.10002 A80 2.09297 -0.00000 -0.00000 0.00000 -0.00000 2.09297 A81 2.09270 -0.00000 -0.00000 0.00000 -0.00000 2.09270 A82 2.09460 0.00000 0.00000 -0.00000 0.00000 2.09460 A83 2.09588 -0.00000 -0.00000 0.00000 0.00000 2.09588 A84 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 A85 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00702 -0.00000 0.00000 -0.00000 0.00000 0.00703 D2 3.12438 -0.00000 0.00000 0.00000 0.00000 3.12438 D3 -0.00388 -0.00000 -0.00000 0.00000 -0.00000 -0.00388 D4 3.14061 0.00000 0.00000 0.00000 0.00001 3.14061 D5 -2.81044 0.00000 0.00000 -0.00000 -0.00000 -2.81044 D6 -0.73040 -0.00000 0.00000 -0.00000 -0.00000 -0.73040 D7 1.39088 0.00000 0.00000 -0.00000 -0.00000 1.39088 D8 3.10531 0.00000 0.00000 0.00000 0.00000 3.10532 D9 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D10 -0.98486 -0.00000 -0.00000 0.00000 -0.00000 -0.98486 D11 1.10143 -0.00000 -0.00000 0.00000 -0.00000 1.10143 D12 -3.12233 -0.00000 -0.00000 0.00000 -0.00000 -3.12233 D13 2.11175 -0.00000 -0.00000 0.00000 -0.00000 2.11175 D14 -2.08514 -0.00000 -0.00000 0.00000 -0.00000 -2.08514 D15 -0.02572 -0.00000 -0.00000 0.00000 -0.00000 -0.02572 D16 -0.00529 -0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D17 -3.13949 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D18 -3.10565 -0.00000 -0.00000 -0.00000 -0.00000 -3.10565 D19 0.04334 -0.00000 -0.00000 -0.00000 -0.00000 0.04334 D20 -0.00805 0.00000 0.00000 -0.00000 -0.00000 -0.00805 D21 -3.12406 0.00000 -0.00000 -0.00000 -0.00000 -3.12406 D22 0.00504 -0.00000 -0.00000 0.00000 0.00000 0.00504 D23 -3.13749 -0.00000 -0.00001 0.00000 -0.00000 -3.13749 D24 0.00514 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-0.00000 -0.00016 D114 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 -0.00000 0.00000 3.14041 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D118 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 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 0.000257 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-9.707819D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750569 -1.701806 2.561313 2 9 0 -3.564244 -1.135634 1.728435 3 9 0 -6.998810 -1.092792 -1.443536 4 8 0 -0.864750 0.296254 -1.249973 5 7 0 -2.135497 2.031954 0.742218 6 7 0 1.550919 -1.020050 0.227147 7 7 0 -1.833444 2.739968 -0.366281 8 7 0 -3.515215 3.729892 0.759035 9 7 0 8.659172 0.912029 -1.677937 10 6 0 -1.554878 -0.207065 -0.135192 11 6 0 -0.884133 -1.560274 0.255160 12 6 0 -1.433956 0.798778 1.032350 13 6 0 -3.029925 -0.450654 -0.476125 14 6 0 -0.801616 -2.504725 -0.945159 15 6 0 0.479662 -1.381940 0.865321 16 6 0 -3.962319 -0.898746 0.460016 17 6 0 -3.507820 -0.232469 -1.769782 18 6 0 2.650892 -0.965773 1.052947 19 6 0 -5.297011 -1.122062 0.166951 20 6 0 -4.838949 -0.442706 -2.115100 21 6 0 -3.139723 2.632618 1.396872 22 6 0 2.402109 -1.304648 2.359956 23 6 0 -5.712470 -0.884492 -1.134360 24 6 0 3.947689 -0.566703 0.488194 25 6 0 -2.690712 3.745939 -0.313052 26 6 0 5.110919 -0.519214 1.271031 27 6 0 4.033265 -0.222327 -0.868523 28 6 0 6.322940 -0.139964 0.719960 29 6 0 5.240429 0.158447 -1.431405 30 6 0 6.394695 0.201844 -0.638246 31 6 0 7.643004 0.593363 -1.211429 32 1 0 -1.525473 -2.012170 1.018088 33 1 0 -0.376763 1.029769 1.186540 34 1 0 -1.850112 0.392424 1.954129 35 1 0 -0.146600 -2.087163 -1.711241 36 1 0 -1.792589 -2.665248 -1.377409 37 1 0 -0.401467 -3.472674 -0.632659 38 1 0 -1.066345 1.250146 -1.305923 39 1 0 -2.801653 0.105000 -2.520019 40 1 0 -5.984066 -1.468807 0.929556 41 1 0 -5.197511 -0.270214 -3.123564 42 1 0 -3.552427 2.246664 2.318675 43 1 0 3.084732 -1.344400 3.196725 44 1 0 -2.712081 4.513913 -1.074186 45 1 0 5.076435 -0.781655 2.323142 46 1 0 3.134861 -0.257757 -1.474195 47 1 0 7.216268 -0.107122 1.334345 48 1 0 5.295593 0.423065 -2.482030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430784 0.000000 3 F 8.744289 4.675412 0.000000 4 O 4.596455 4.267140 6.292345 0.000000 5 N 5.057614 3.612140 6.180078 2.931941 0.000000 6 N 2.560016 5.332178 8.711736 3.122499 4.813491 7 N 5.914160 4.733265 6.521621 2.773268 1.349552 8 N 7.137819 4.961399 6.343897 4.780266 2.187897 9 N 9.346089 12.853334 15.787548 9.553398 11.119185 10 C 3.849737 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087694 6.363441 2.390083 3.835002 12 C 3.655517 2.960509 6.377747 2.405311 1.448123 13 C 5.008348 2.369553 4.135248 2.417581 2.906493 14 C 3.917818 4.081008 6.375512 2.818223 5.020751 15 C 1.747024 4.142319 7.832111 3.016330 4.302195 16 C 5.222229 1.350359 3.589072 3.734571 3.464956 17 C 6.249097 3.613366 3.610208 2.745099 3.649798 18 C 2.535378 6.254043 9.968215 4.388153 5.656187 19 C 6.530107 2.332573 2.343213 4.864590 4.502657 20 C 7.395734 4.108258 2.353425 4.133856 4.647242 21 C 5.939489 3.806557 6.069527 4.199987 1.340835 22 C 1.710515 6.002062 10.143407 5.125118 5.860023 23 C 7.489785 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634855 11.128081 5.188977 6.619872 25 C 7.055658 5.362880 6.576551 4.014011 2.087965 26 C 4.698511 8.709056 12.423502 6.536748 7.700562 27 C 4.972799 8.080871 11.081292 4.940140 6.762389 28 C 6.072994 9.988233 13.529879 7.465508 8.732863 29 C 6.289768 9.443596 12.303037 6.109429 7.914478 30 C 6.761451 10.323299 13.480006 7.285785 8.832846 31 C 8.185782 11.714719 14.740411 8.513027 10.074987 32 H 2.767352 2.330128 6.071431 3.302950 4.099168 33 H 3.259199 3.891357 7.434654 2.590901 2.072425 34 H 3.393820 2.307411 6.345005 3.353574 2.058697 35 H 4.382708 4.941363 6.929157 2.531637 5.190597 36 H 4.786377 3.889055 5.438908 3.106062 5.164699 37 H 3.829440 4.586903 7.060191 3.847145 5.932797 38 H 5.193334 4.597692 6.379846 0.976566 2.439097 39 H 6.457768 4.491111 4.495514 2.324046 3.846961 40 H 6.933414 2.569971 2.608191 5.837224 5.205949 41 H 8.351463 5.192149 2.596884 4.754371 5.442442 42 H 5.845089 3.433433 6.097849 4.874726 2.130494 43 H 2.445364 6.812367 11.102845 6.169545 6.683949 44 H 7.990117 6.363824 7.067362 4.607839 3.129200 45 H 4.429054 8.668351 12.652913 7.016175 7.901120 46 H 4.904635 7.476999 10.168063 4.044019 6.158891 47 H 6.771539 10.836632 14.517459 8.493778 9.611544 48 H 7.113904 9.932485 12.430954 6.283619 8.258656 6 7 8 9 10 6 N 0.000000 7 N 5.093506 0.000000 8 N 6.964953 2.252696 0.000000 9 N 7.608517 10.731113 12.731649 0.000000 10 C 3.230822 2.969176 4.488005 10.390344 0.000000 11 C 2.494415 4.447410 5.929783 10.046085 1.559950 12 C 3.586916 2.425691 3.605241 10.451302 1.545800 13 C 4.669362 3.409355 4.386124 11.829465 1.533406 14 C 3.018772 5.376483 7.009874 10.085519 2.550037 15 C 1.298392 4.884406 6.488540 8.867629 2.553567 16 C 5.519488 4.295942 4.659786 12.928720 2.574581 17 C 5.495348 3.689002 4.700561 12.221048 2.546864 18 C 1.376529 5.987987 7.756064 6.861727 4.435743 19 C 6.848955 5.214970 5.202578 14.223790 3.864204 20 C 6.830071 4.713899 5.236745 13.572976 3.841964 21 C 6.059073 2.196953 1.323571 12.313765 3.594823 22 C 2.313956 6.459969 7.932482 7.769754 4.805018 23 C 7.391136 5.364093 5.450267 14.493690 4.329297 24 C 2.453196 6.714588 8.615626 5.392295 5.549432 25 C 6.402960 1.322769 1.352565 11.777683 4.116794 26 C 3.743545 7.843930 9.629498 4.830628 6.819659 27 C 2.828232 6.591336 8.674591 4.831245 5.636076 28 C 4.877458 8.717828 10.571973 3.509213 7.924381 29 C 4.213328 7.605158 9.706418 3.509482 6.927479 30 C 5.069921 8.615005 10.611590 2.590980 7.975963 31 C 6.464217 9.753217 11.756972 1.162659 9.295160 32 H 3.327774 4.959248 6.082553 10.933731 2.142270 33 H 2.972902 2.730926 4.162128 9.479832 2.159789 34 H 4.067501 3.300840 3.916569 11.131350 2.193584 35 H 2.788844 5.287301 7.161561 9.302574 2.828771 36 H 4.057133 5.499128 6.959141 11.051088 2.764466 37 H 3.250606 6.381100 7.969265 10.119951 3.498861 38 H 3.788689 1.921181 4.050944 9.738501 1.932030 39 H 5.268543 3.538231 4.939758 11.520022 2.709102 40 H 7.580948 6.051500 5.757671 15.062929 4.726879 41 H 7.571712 5.289683 5.822846 13.981960 4.712020 42 H 6.410152 3.226026 2.152633 12.918100 4.004054 43 H 3.358003 7.318848 8.674680 7.741330 5.824190 44 H 7.105730 2.102383 2.149514 11.943345 4.950603 45 H 4.108441 8.208609 9.829392 5.631448 7.095623 46 H 2.446329 5.907442 8.069211 5.650480 4.877412 47 H 5.844271 9.638223 11.411327 3.492060 8.893961 48 H 4.841983 7.788941 9.953388 3.492752 7.268677 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066686 0.000000 15 C 1.504672 2.906090 3.870913 2.485992 0.000000 16 C 3.155125 3.098673 1.395172 3.813624 4.486529 17 C 3.570320 3.635427 1.396258 3.628593 4.915797 18 C 3.672370 4.449725 5.905514 4.275583 2.218702 19 C 4.435459 4.400198 2.450309 4.832921 5.824535 20 C 4.744223 4.800177 2.441080 4.681959 6.168686 21 C 4.896073 2.530906 3.609258 6.110986 5.431313 22 C 3.910869 4.571907 6.187055 4.756871 2.436331 23 C 5.069544 5.082687 2.795985 5.174692 6.525999 24 C 4.938420 5.578776 7.044890 5.326005 3.582464 25 C 5.634046 3.474952 4.213436 6.560414 6.142879 26 C 6.168991 6.680529 8.326500 6.619050 4.728366 27 C 5.218580 5.877626 7.077766 5.347082 4.120560 28 C 7.360382 7.819735 9.434153 7.689214 5.975578 29 C 6.580940 7.143356 8.347594 6.620818 5.505692 30 C 7.542186 8.027141 9.448572 7.694583 6.305292 31 C 8.916339 9.352429 10.749049 8.998925 7.715451 32 H 1.094343 2.812474 2.633321 2.149632 2.107390 33 H 2.798787 1.093064 3.463434 4.149371 2.579337 34 H 2.762723 1.089948 2.829995 4.230683 3.124374 35 H 2.165248 4.184881 3.537971 1.091002 2.743759 36 H 2.170609 4.234977 2.692162 1.092994 3.440907 37 H 2.162975 4.699318 4.008229 1.093024 2.718731 38 H 3.220037 2.409645 2.727074 3.781440 3.745973 39 H 3.761866 3.869270 2.130343 3.645681 4.943535 40 H 5.145143 5.084881 3.426299 5.607626 6.464631 41 H 5.628965 5.707776 3.426356 5.390953 7.026907 42 H 5.086321 2.870353 3.919112 6.387117 5.615758 43 H 4.944826 5.449429 7.188717 5.797005 3.496176 44 H 6.481072 4.457951 5.010552 7.275150 6.979254 45 H 6.356978 6.822691 8.582455 6.942783 4.859620 46 H 4.565033 5.317247 6.248035 4.563397 3.713112 47 H 8.300169 8.702772 10.410586 8.673587 6.872191 48 H 7.043781 7.601240 8.608210 6.936129 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640077 6.814343 0.000000 19 C 1.384615 2.782718 7.998661 0.000000 20 C 2.758201 1.391168 8.149101 2.424687 0.000000 21 C 3.744983 4.286248 6.826267 4.501580 4.967790 22 C 6.654358 7.289140 1.372954 8.007438 8.555816 23 C 2.367544 2.385241 8.645041 1.386527 1.385664 24 C 7.917025 7.797101 1.469654 9.266936 9.165016 25 C 4.877265 4.314795 7.252511 5.542620 5.040540 26 C 9.117316 9.143929 2.509723 10.483675 10.510548 27 C 8.133384 7.594757 2.481071 9.430577 8.962070 28 C 10.316486 10.141559 3.778462 11.674485 11.520286 29 C 9.454402 8.763514 3.760529 10.734621 10.120410 30 C 10.473072 9.976412 4.270775 11.793942 11.348626 31 C 11.819630 11.195295 5.699077 13.125799 12.557436 32 H 2.736673 3.856067 4.305599 3.967521 4.822780 33 H 4.135604 4.487383 3.628598 5.466149 5.742831 34 H 2.891524 4.123833 4.787052 4.167587 5.117539 35 H 4.548231 3.839416 4.089525 5.566485 4.988534 36 H 3.347296 3.002396 5.342226 4.128855 3.842419 37 H 4.527550 4.630486 4.294498 5.489180 5.574009 38 H 4.015339 2.893806 4.928734 5.069050 4.213438 39 H 3.351904 1.084164 6.606276 3.866821 2.148143 40 H 2.152417 3.866103 8.650478 1.083440 3.410881 41 H 3.842238 2.165457 8.917649 3.400447 1.084121 42 H 3.676443 4.781587 7.099506 4.361400 5.342866 43 H 7.572921 8.328525 2.219766 8.915301 9.581924 44 H 5.763137 4.862633 7.956956 6.323488 5.493191 45 H 9.229520 9.525916 2.744185 10.600633 10.868658 46 H 7.383902 6.649302 2.668700 8.633472 8.001662 47 H 11.240638 11.165007 4.653937 12.608532 12.543506 48 H 9.803660 8.856472 4.628107 11.027592 10.178071 21 22 23 24 25 21 C 0.000000 22 C 6.865967 0.000000 23 C 5.039467 8.844951 0.000000 24 C 7.828969 2.537099 9.800629 0.000000 25 C 2.089243 7.654425 5.589853 7.956710 0.000000 26 C 8.833062 3.023296 11.093470 1.402923 9.031406 27 C 8.045775 3.775601 9.771821 1.402355 7.827359 28 C 9.883695 4.406699 12.200161 2.424385 9.869816 29 C 9.184097 4.956927 11.006451 2.425259 8.776321 30 C 10.047661 5.215312 12.165923 2.801316 9.757611 31 C 11.279583 6.619986 13.437212 4.229636 10.841194 32 H 4.931870 4.210356 4.841036 5.685566 6.023747 33 H 3.201143 3.814254 6.125417 4.662327 3.870493 34 H 2.644258 4.596318 5.107551 6.056681 4.134341 35 H 6.394958 4.866507 5.723470 4.890042 6.515559 36 H 6.130154 5.780538 4.312264 6.390239 6.560700 37 H 6.992255 4.638547 5.929345 5.349405 7.579654 38 H 3.676306 5.656484 5.115915 5.626752 3.139003 39 H 4.673884 7.271891 3.372240 7.419848 4.259044 40 H 5.013019 8.508873 2.162160 9.982402 6.291568 41 H 5.752849 9.428322 2.144633 9.837041 5.505679 42 H 1.081205 6.933255 5.137448 8.216899 3.149026 43 H 7.602630 1.080619 9.816342 2.947142 8.460841 44 H 3.135009 8.473720 6.176466 8.520929 1.081465 45 H 8.945417 2.725233 11.329844 2.165019 9.368948 46 H 7.481156 4.041487 8.876009 2.146418 7.163457 47 H 10.712453 5.065775 13.185260 3.407462 10.756777 48 H 9.543719 5.899328 11.167066 3.408624 8.917792 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136970 8.074133 7.515918 8.388943 33 H 5.702731 5.023880 6.817037 6.258249 7.061724 34 H 7.053628 6.554343 8.282838 7.860812 8.644858 35 H 6.244511 4.653930 7.180340 5.843044 7.012804 36 H 7.699229 6.337776 8.754304 7.578886 8.706216 37 H 6.537076 5.503384 7.625889 6.756777 7.725926 38 H 6.923144 5.325929 7.787050 6.401793 7.563852 39 H 8.796050 7.039225 9.685849 8.115604 9.387399 40 H 11.140783 10.253474 12.380314 11.584964 12.588996 41 H 11.208844 9.502354 12.145387 10.582899 11.865028 42 H 9.154300 8.590511 10.284686 9.784583 10.576857 43 H 2.914561 4.322616 4.251003 5.322140 5.296577 44 H 9.593318 8.244633 10.320327 9.074146 10.085503 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788795 0.000000 33 H 8.381966 3.255964 0.000000 34 H 10.009015 2.600699 1.779371 0.000000 35 H 8.253058 3.058782 4.262085 4.741860 0.000000 36 H 9.983813 2.497252 4.715034 4.522368 1.776206 37 H 9.032228 2.474151 4.856138 4.871244 1.774243 38 H 8.734589 4.031691 2.595469 3.460913 3.485376 39 H 10.537635 4.316161 4.524806 4.583235 3.536807 40 H 13.947523 4.492453 6.144166 4.647957 6.436783 41 H 13.010797 5.802719 6.595950 6.117772 5.550464 42 H 11.854649 4.892621 3.584328 2.543418 6.828026 43 H 6.630580 5.142603 4.653974 5.377108 5.922950 44 H 11.073272 6.955244 4.764857 5.186555 7.110678 45 H 4.579426 6.841237 5.857515 7.035033 6.727607 46 H 4.595303 5.568496 4.590068 6.084907 3.764426 47 H 2.674648 8.952501 7.679094 9.101260 8.210237 48 H 2.674653 8.044136 6.782486 8.410799 6.042584 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.982819 4.816677 0.000000 39 H 3.161967 4.703484 2.407630 0.000000 40 H 4.931738 6.133629 6.047649 4.950171 0.000000 41 H 4.514281 6.281910 4.762546 2.499037 4.299195 42 H 6.394134 7.165873 4.506813 5.344469 4.652660 43 H 6.815836 5.598868 6.651087 8.332554 9.348724 44 H 7.244154 8.325831 3.662557 4.640795 7.107307 45 H 8.026549 6.781279 7.418361 9.290136 11.169107 46 H 5.484992 4.852781 4.466790 6.038835 9.507864 47 H 9.749725 8.557216 8.798572 10.735914 13.276554 48 H 7.810262 7.145169 6.522388 8.103579 11.935192 41 42 43 44 45 41 H 0.000000 42 H 6.217632 0.000000 43 H 10.473561 7.597275 0.000000 44 H 5.767598 4.166306 9.282433 0.000000 45 H 11.639679 9.144834 2.246488 10.012286 0.000000 46 H 8.494056 8.085654 4.795915 7.557485 4.296970 47 H 13.190961 11.066798 4.697756 11.212810 2.451857 48 H 10.535531 10.230334 6.345085 9.101643 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760233 0.0623326 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4221251879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3514 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 2.48D-15 for 3347 2802. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000464 -0.000002886 -0.000001958 2 9 0.000000299 -0.000002227 -0.000000739 3 9 -0.000000195 0.000001150 -0.000000210 4 8 -0.000000201 0.000001377 0.000000579 5 7 -0.000000096 -0.000000962 0.000002699 6 7 0.000000005 -0.000000186 -0.000001251 7 7 -0.000000261 0.000000184 0.000003602 8 7 -0.000000171 -0.000001096 0.000004820 9 7 -0.000000365 0.000002462 0.000000003 10 6 -0.000000067 0.000000025 0.000000091 11 6 0.000000175 -0.000000374 -0.000001514 12 6 0.000000082 -0.000001242 0.000001174 13 6 -0.000000101 0.000000282 0.000000033 14 6 0.000000012 0.000001012 -0.000002623 15 6 0.000000200 -0.000000970 -0.000001576 16 6 0.000000218 -0.000000776 -0.000000445 17 6 -0.000000168 0.000001762 0.000000403 18 6 0.000000258 -0.000001037 -0.000001342 19 6 0.000000082 -0.000000564 -0.000000457 20 6 -0.000000249 0.000002079 0.000000222 21 6 0.000000140 -0.000001925 0.000003510 22 6 0.000000400 -0.000002556 -0.000001687 23 6 -0.000000061 0.000000877 -0.000000044 24 6 0.000000096 -0.000000314 -0.000001107 25 6 -0.000000297 0.000000210 0.000004721 26 6 0.000000220 -0.000001137 -0.000001192 27 6 -0.000000122 0.000001239 -0.000000651 28 6 0.000000095 -0.000000440 -0.000000916 29 6 -0.000000244 0.000001984 -0.000000440 30 6 -0.000000174 0.000001100 -0.000000469 31 6 -0.000000024 0.000001926 -0.000000358 32 1 0.000000285 -0.000001284 -0.000001992 33 1 0.000000084 -0.000001406 0.000001341 34 1 0.000000237 -0.000002371 0.000000800 35 1 -0.000000097 0.000001919 -0.000002261 36 1 -0.000000012 0.000001426 -0.000002696 37 1 0.000000147 0.000000664 -0.000003810 38 1 -0.000000250 0.000001389 0.000001669 39 1 -0.000000368 0.000002669 0.000000608 40 1 0.000000224 -0.000001481 -0.000000749 41 1 -0.000000419 0.000003195 0.000000502 42 1 0.000000148 -0.000002898 0.000003156 43 1 0.000000549 -0.000003460 -0.000001845 44 1 -0.000000459 0.000001030 0.000005635 45 1 0.000000338 -0.000002364 -0.000001469 46 1 -0.000000191 0.000001889 -0.000000625 47 1 0.000000197 -0.000001075 -0.000001009 48 1 -0.000000364 0.000003182 -0.000000133 ------------------------------------------------------------------- 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 0.000000136 RMS 0.000000032 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 53 DE= 8.64D-12 DEPred=-9.71D-12 R=-8.90D-01 Trust test=-8.90D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00042 0.00200 0.00236 0.00385 0.00460 Eigenvalues --- 0.00558 0.01002 0.01231 0.01415 0.01516 Eigenvalues --- 0.01811 0.01923 0.01952 0.02063 0.02073 Eigenvalues --- 0.02137 0.02152 0.02162 0.02171 0.02191 Eigenvalues --- 0.02196 0.02207 0.02215 0.02221 0.02238 Eigenvalues --- 0.02249 0.02269 0.02277 0.02291 0.02485 Eigenvalues --- 0.02523 0.02594 0.02909 0.03907 0.04718 Eigenvalues --- 0.04868 0.04959 0.05537 0.05607 0.05668 Eigenvalues --- 0.05705 0.05911 0.06404 0.06595 0.07154 Eigenvalues --- 0.07463 0.08180 0.08897 0.09320 0.12341 Eigenvalues --- 0.13710 0.14454 0.15166 0.15970 0.15986 Eigenvalues --- 0.15997 0.16002 0.16005 0.16019 0.16022 Eigenvalues --- 0.16042 0.16113 0.16594 0.16730 0.17213 Eigenvalues --- 0.17861 0.18715 0.19588 0.21149 0.21936 Eigenvalues --- 0.22514 0.22757 0.23278 0.23685 0.24117 Eigenvalues --- 0.24351 0.24599 0.24750 0.24985 0.25046 Eigenvalues --- 0.25120 0.25705 0.25900 0.26649 0.27657 Eigenvalues --- 0.28323 0.28855 0.29393 0.30805 0.31869 Eigenvalues --- 0.32029 0.32894 0.33808 0.34452 0.34484 Eigenvalues --- 0.34539 0.34610 0.34795 0.35148 0.35305 Eigenvalues --- 0.35408 0.35424 0.35457 0.35519 0.35570 Eigenvalues --- 0.35617 0.35663 0.35908 0.36080 0.36262 Eigenvalues --- 0.37324 0.41403 0.41925 0.42596 0.42971 Eigenvalues --- 0.43211 0.44189 0.45271 0.46216 0.46422 Eigenvalues --- 0.46810 0.46944 0.47588 0.47698 0.48149 Eigenvalues --- 0.48895 0.49514 0.50796 0.52077 0.53318 Eigenvalues --- 0.53526 0.55182 0.56769 0.57440 0.61515 Eigenvalues --- 0.62769 0.65951 1.27203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.86470422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28640 0.71360 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 -0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 0.00000 -0.00000 0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 0.00000 0.00000 2.55181 R4 2.53086 0.00000 0.00000 -0.00000 0.00000 2.53086 R5 2.65394 0.00000 0.00000 -0.00000 -0.00000 2.65394 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 -0.00000 0.00000 0.00000 2.60126 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 -0.00000 0.00000 2.50119 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 2.06801 -0.00000 -0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 -0.00000 0.00000 0.00000 2.61654 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 2.69914 0.00000 0.00000 0.00000 0.00000 2.69914 A1 1.56373 0.00000 0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 0.00000 -0.00000 0.00000 0.00000 1.86931 A3 2.09774 -0.00000 -0.00000 0.00000 -0.00000 2.09774 A4 1.91096 0.00000 0.00000 0.00000 0.00000 1.91096 A5 2.27378 0.00000 0.00000 -0.00000 0.00000 2.27378 A6 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A7 1.79351 0.00000 -0.00000 0.00000 0.00000 1.79351 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 1.90863 -0.00000 -0.00000 0.00000 -0.00000 1.90863 A14 1.92468 -0.00000 0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 -0.00000 -0.00000 0.00000 -0.00000 1.94170 A16 1.96967 0.00000 0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 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 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.386136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701792 2.561323 2 9 0 -3.564247 -1.135632 1.728436 3 9 0 -6.998805 -1.092802 -1.443545 4 8 0 -0.864747 0.296254 -1.249968 5 7 0 -2.135502 2.031958 0.742213 6 7 0 1.550920 -1.020047 0.227153 7 7 0 -1.833443 2.739970 -0.366285 8 7 0 -3.515224 3.729892 0.759018 9 7 0 8.659170 0.912025 -1.677947 10 6 0 -1.554878 -0.207064 -0.135187 11 6 0 -0.884132 -1.560270 0.255170 12 6 0 -1.433961 0.798783 1.032351 13 6 0 -3.029924 -0.450655 -0.476124 14 6 0 -0.801615 -2.504727 -0.945145 15 6 0 0.479663 -1.381933 0.865330 16 6 0 -3.962319 -0.898747 0.460014 17 6 0 -3.507815 -0.232473 -1.769783 18 6 0 2.650894 -0.965769 1.052951 19 6 0 -5.297010 -1.122067 0.166947 20 6 0 -4.838943 -0.442713 -2.115104 21 6 0 -3.139734 2.632620 1.396860 22 6 0 2.402112 -1.304637 2.359962 23 6 0 -5.712465 -0.884500 -1.134366 24 6 0 3.947690 -0.566703 0.488195 25 6 0 -2.690713 3.745939 -0.313063 26 6 0 5.110931 -0.519256 1.271019 27 6 0 4.033255 -0.222287 -0.868513 28 6 0 6.322951 -0.140007 0.719945 29 6 0 5.240419 0.158486 -1.431397 30 6 0 6.394694 0.201842 -0.638250 31 6 0 7.643002 0.593360 -1.211436 32 1 0 -1.525472 -2.012164 1.018100 33 1 0 -0.376768 1.029775 1.186545 34 1 0 -1.850120 0.392431 1.954130 35 1 0 -0.146601 -2.087167 -1.711230 36 1 0 -1.792588 -2.665253 -1.377393 37 1 0 -0.401464 -3.472673 -0.632641 38 1 0 -1.066341 1.250146 -1.305920 39 1 0 -2.801647 0.104996 -2.520019 40 1 0 -5.984066 -1.468812 0.929551 41 1 0 -5.197503 -0.270223 -3.123569 42 1 0 -3.552443 2.246666 2.318660 43 1 0 3.084735 -1.344382 3.196732 44 1 0 -2.712080 4.513912 -1.074199 45 1 0 5.076456 -0.781734 2.323122 46 1 0 3.134843 -0.257685 -1.474175 47 1 0 7.216287 -0.107199 1.334320 48 1 0 5.295573 0.423136 -2.482015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430789 0.000000 3 F 8.744293 4.675413 0.000000 4 O 4.596453 4.267140 6.292346 0.000000 5 N 5.057615 3.612142 6.180079 2.931941 0.000000 6 N 2.560016 5.332180 8.711735 3.122496 4.813495 7 N 5.914158 4.733269 6.521626 2.773268 1.349552 8 N 7.137822 4.961401 6.343894 4.780264 2.187897 9 N 9.346089 12.853336 15.787541 9.553394 11.119189 10 C 3.849737 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087692 6.363441 2.390083 3.835002 12 C 3.655518 2.960510 6.377746 2.405311 1.448123 13 C 5.008350 2.369553 4.135248 2.417581 2.906493 14 C 3.917819 4.081003 6.375507 2.818225 5.020751 15 C 1.747025 4.142320 7.832112 3.016327 4.302196 16 C 5.222233 1.350359 3.589072 3.734571 3.464957 17 C 6.249099 3.613366 3.610208 2.745099 3.649797 18 C 2.535378 6.254047 9.968215 4.388151 5.656192 19 C 6.530112 2.332573 2.343213 4.864590 4.502658 20 C 7.395737 4.108258 2.353425 4.133856 4.647241 21 C 5.939493 3.806557 6.069522 4.199985 1.340835 22 C 1.710515 6.002068 10.143410 5.125116 5.860027 23 C 7.489788 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634859 11.128079 5.188974 6.619879 25 C 7.055657 5.362883 6.576553 4.014009 2.087965 26 C 4.698511 8.709068 12.423506 6.536754 7.700592 27 C 4.972798 8.080865 11.081282 4.940123 6.762369 28 C 6.072994 9.988243 13.529881 7.465513 8.732889 29 C 6.289768 9.443591 12.303026 6.109414 7.914461 30 C 6.761451 10.323301 13.480001 7.285781 8.832851 31 C 8.185782 11.714721 14.740405 8.513023 10.074992 32 H 2.767353 2.330126 6.071433 3.302950 4.099167 33 H 3.259197 3.891357 7.434654 2.590902 2.072425 34 H 3.393825 2.307411 6.345004 3.353573 2.058697 35 H 4.382709 4.941358 6.929150 2.531637 5.190597 36 H 4.786377 3.889047 5.438903 3.106067 5.164699 37 H 3.829440 4.586899 7.060188 3.847146 5.932797 38 H 5.193330 4.597693 6.379849 0.976566 2.439095 39 H 6.457768 4.491111 4.495514 2.324046 3.846959 40 H 6.933419 2.569971 2.608191 5.837224 5.205951 41 H 8.351465 5.192148 2.596884 4.754372 5.442440 42 H 5.845095 3.433431 6.097840 4.874724 2.130494 43 H 2.445364 6.812374 11.102848 6.169541 6.683952 44 H 7.990115 6.363828 7.067367 4.607839 3.129200 45 H 4.429054 8.668370 12.652923 7.016189 7.901169 46 H 4.904634 7.476985 10.168047 4.043987 6.158846 47 H 6.771539 10.836647 14.517465 8.493788 9.611584 48 H 7.113903 9.932475 12.430938 6.283596 8.258622 6 7 8 9 10 6 N 0.000000 7 N 5.093507 0.000000 8 N 6.964956 2.252696 0.000000 9 N 7.608517 10.731111 12.731655 0.000000 10 C 3.230822 2.969177 4.488004 10.390343 0.000000 11 C 2.494415 4.447411 5.929782 10.046084 1.559950 12 C 3.586921 2.425691 3.605241 10.451307 1.545800 13 C 4.669361 3.409358 4.386122 11.829462 1.533406 14 C 3.018770 5.376485 7.009872 10.085516 2.550037 15 C 1.298392 4.884405 6.488541 8.867628 2.553567 16 C 5.519488 4.295946 4.659785 12.928719 2.574581 17 C 5.495346 3.689004 4.700555 12.221041 2.546864 18 C 1.376529 5.987989 7.756071 6.861727 4.435744 19 C 6.848954 5.214975 5.202577 14.223787 3.864204 20 C 6.830068 4.713902 5.236739 13.572968 3.841964 21 C 6.059078 2.196953 1.323571 12.313773 3.594821 22 C 2.313956 6.459968 7.932488 7.769754 4.805019 23 C 7.391135 5.364098 5.450264 14.493684 4.329297 24 C 2.453196 6.714590 8.615634 5.392295 5.549432 25 C 6.402961 1.322769 1.352565 11.777683 4.116794 26 C 3.743544 7.843956 9.629535 4.830628 6.819669 27 C 2.828232 6.591308 8.674567 4.831245 5.636065 28 C 4.877458 8.717851 10.572007 3.509213 7.924389 29 C 4.213328 7.605132 9.706396 3.509482 6.927470 30 C 5.069920 8.615004 10.611596 2.590980 7.975962 31 C 6.464216 9.753216 11.756978 1.162659 9.295159 32 H 3.327773 4.959248 6.082552 10.933731 2.142270 33 H 2.972908 2.730924 4.162129 9.479839 2.159789 34 H 4.067507 3.300840 3.916569 11.131358 2.193584 35 H 2.788844 5.287302 7.161558 9.302573 2.828770 36 H 4.057132 5.499132 6.959138 11.051086 2.764467 37 H 3.250603 6.381101 7.969263 10.119947 3.498861 38 H 3.788687 1.921181 4.050942 9.738495 1.932031 39 H 5.268540 3.538231 4.939751 11.520013 2.709102 40 H 7.580948 6.051505 5.757671 15.062927 4.726879 41 H 7.571709 5.289686 5.822839 13.981949 4.712020 42 H 6.410159 3.226026 2.152633 12.918112 4.004052 43 H 3.358003 7.318846 8.674686 7.741330 5.824190 44 H 7.105729 2.102383 2.149514 11.943342 4.950603 45 H 4.108440 8.208654 9.829453 5.631448 7.095640 46 H 2.446329 5.907387 8.069158 5.650481 4.877390 47 H 5.844270 9.638259 11.411379 3.492060 8.893973 48 H 4.841983 7.788896 9.953345 3.492752 7.268661 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066684 0.000000 15 C 1.504671 2.906092 3.870913 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813620 4.486530 17 C 3.570321 3.635426 1.396258 3.628593 4.915797 18 C 3.672370 4.449731 5.905515 4.275582 2.218702 19 C 4.435459 4.400198 2.450309 4.832916 5.824535 20 C 4.744224 4.800177 2.441080 4.681957 6.168686 21 C 4.896072 2.530906 3.609254 6.110983 5.431315 22 C 3.910869 4.571912 6.187057 4.756870 2.436332 23 C 5.069544 5.082687 2.795985 5.174688 6.526000 24 C 4.938419 5.578783 7.044890 5.326002 3.582463 25 C 5.634046 3.474952 4.213437 6.560414 6.142878 26 C 6.168990 6.680553 8.326507 6.619039 4.728365 27 C 5.218579 5.877612 7.077755 5.347090 4.120559 28 C 7.360381 7.819757 9.434158 7.689204 5.975578 29 C 6.580939 7.143345 8.347584 6.620824 5.505692 30 C 7.542185 8.027147 9.448569 7.694580 6.305291 31 C 8.916338 9.352435 10.749046 8.998923 7.715450 32 H 1.094343 2.812472 2.633323 2.149632 2.107390 33 H 2.798787 1.093064 3.463434 4.149373 2.579338 34 H 2.762723 1.089948 2.829994 4.230683 3.124378 35 H 2.165248 4.184882 3.537966 1.091002 2.743760 36 H 2.170609 4.234977 2.692161 1.092994 3.440907 37 H 2.162976 4.699318 4.008228 1.093024 2.718731 38 H 3.220037 2.409644 2.727075 3.781442 3.745970 39 H 3.761867 3.869269 2.130343 3.645683 4.943534 40 H 5.145141 5.084881 3.426299 5.607620 6.464632 41 H 5.628966 5.707775 3.426356 5.390952 7.026906 42 H 5.086319 2.870353 3.919106 6.387113 5.615762 43 H 4.944826 5.449432 7.188719 5.797004 3.496177 44 H 6.481073 4.457951 5.010553 7.275151 6.979253 45 H 6.356977 6.822730 8.582469 6.942765 4.859620 46 H 4.565033 5.317214 6.248015 4.563417 3.713112 47 H 8.300167 8.702803 10.410596 8.673572 6.872191 48 H 7.043780 7.601217 8.608194 6.936141 6.136447 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640080 6.814342 0.000000 19 C 1.384615 2.782718 7.998663 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744981 4.286242 6.826276 4.501577 4.967784 22 C 6.654362 7.289141 1.372954 8.007441 8.555817 23 C 2.367544 2.385241 8.645041 1.386527 1.385664 24 C 7.917026 7.797098 1.469654 9.266936 9.165013 25 C 4.877268 4.314794 7.252513 5.542623 5.040540 26 C 9.117325 9.143933 2.509723 10.483682 10.510551 27 C 8.133376 7.594744 2.481071 9.430569 8.962058 28 C 10.316493 10.141561 3.778462 11.674491 11.520287 29 C 9.454394 8.763501 3.760529 10.734613 10.120397 30 C 10.473071 9.976407 4.270775 11.793940 11.348619 31 C 11.819629 11.195289 5.699077 13.125797 12.557429 32 H 2.736674 3.856070 4.305599 3.967522 4.822783 33 H 4.135604 4.487382 3.628606 5.466149 5.742831 34 H 2.891524 4.123832 4.787061 4.167586 5.117538 35 H 4.548225 3.839411 4.089524 5.566478 4.988528 36 H 3.347289 3.002398 5.342224 4.128848 3.842418 37 H 4.527547 4.630487 4.294494 5.489177 5.574009 38 H 4.015340 2.893808 4.928731 5.069052 4.213440 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650481 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400446 1.084121 42 H 3.676437 4.781579 7.099518 4.361393 5.342856 43 H 7.572925 8.328526 2.219766 8.915305 9.581925 44 H 5.763141 4.862633 7.956956 6.323493 5.493193 45 H 9.229535 9.525926 2.744185 10.600646 10.868667 46 H 7.383885 6.649280 2.668700 8.633457 8.001643 47 H 11.240650 11.165013 4.653936 12.608542 12.543511 48 H 9.803647 8.856452 4.628107 11.027578 10.178052 21 22 23 24 25 21 C 0.000000 22 C 6.865975 0.000000 23 C 5.039462 8.844954 0.000000 24 C 7.828979 2.537099 9.800628 0.000000 25 C 2.089243 7.654426 5.589855 7.956714 0.000000 26 C 8.833099 3.023296 11.093475 1.402923 9.031437 27 C 8.045756 3.775601 9.771810 1.402355 7.827330 28 C 9.883728 4.406699 12.200163 2.424385 9.869844 29 C 9.184080 4.956927 11.006440 2.425259 8.776294 30 C 10.047670 5.215312 12.165919 2.801316 9.757613 31 C 11.279592 6.619986 13.437207 4.229636 10.841195 32 H 4.931867 4.210356 4.841038 5.685565 6.023747 33 H 3.201144 3.814257 6.125417 4.662335 3.870492 34 H 2.644258 4.596326 5.107550 6.056691 4.134341 35 H 6.394955 4.866507 5.723463 4.890041 6.515558 36 H 6.130150 5.780537 4.312260 6.390237 6.560702 37 H 6.992253 4.638544 5.929343 5.349400 7.579654 38 H 3.676304 5.656481 5.115918 5.626748 3.139002 39 H 4.673877 7.271890 3.372240 7.419844 4.259040 40 H 5.013017 8.508878 2.162160 9.982403 6.291572 41 H 5.752842 9.428322 2.144633 9.837037 5.505678 42 H 1.081205 6.933266 5.137440 8.216912 3.149026 43 H 7.602638 1.080620 9.816346 2.947142 8.460841 44 H 3.135009 8.473720 6.176470 8.520931 1.081465 45 H 8.945476 2.725234 11.329854 2.165018 9.369002 46 H 7.481111 4.041486 8.875992 2.146418 7.163399 47 H 10.712502 5.065776 13.185266 3.407462 10.756821 48 H 9.543684 5.899327 11.167049 3.408624 8.917743 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136971 8.074132 7.515918 8.388942 33 H 5.702760 5.023866 6.817062 6.258238 7.061732 34 H 7.053654 6.554334 8.282861 7.860805 8.644867 35 H 6.244501 4.653939 7.180330 5.843051 7.012802 36 H 7.699219 6.337784 8.754295 7.578893 8.706214 37 H 6.537055 5.503397 7.625871 6.756787 7.725921 38 H 6.923156 5.325905 7.787059 6.401772 7.563847 39 H 8.796053 7.039210 9.685850 8.115589 9.387392 40 H 11.140791 10.253467 12.380320 11.584957 12.588995 41 H 11.208846 9.502340 12.145386 10.582884 11.865020 42 H 9.154339 8.590496 10.284722 9.784572 10.576870 43 H 2.914562 4.322615 4.251004 5.322139 5.296577 44 H 9.593348 8.244600 10.320354 9.074114 10.085501 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381974 3.255961 0.000000 34 H 10.009023 2.600697 1.779371 0.000000 35 H 8.253056 3.058782 4.262088 4.741861 0.000000 36 H 9.983811 2.497251 4.715035 4.522366 1.776206 37 H 9.032223 2.474152 4.856139 4.871244 1.774243 38 H 8.734584 4.031691 2.595468 3.460912 3.485377 39 H 10.537627 4.316164 4.524806 4.583234 3.536804 40 H 13.947522 4.492453 6.144166 4.647956 6.436776 41 H 13.010788 5.802722 6.595950 6.117770 5.550459 42 H 11.854662 4.892617 3.584330 2.543418 6.828022 43 H 6.630580 5.142604 4.653975 5.377116 5.922951 44 H 11.073269 6.955244 4.764856 5.186555 7.110677 45 H 4.579426 6.841234 5.857561 7.035074 6.727590 46 H 4.595303 5.568497 4.590032 6.084881 3.764449 47 H 2.674648 8.952499 7.679130 9.101293 8.210223 48 H 2.674653 8.044137 6.782462 8.410782 6.042598 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982825 4.816678 0.000000 39 H 3.161973 4.703487 2.407632 0.000000 40 H 4.931729 6.133625 6.047651 4.950171 0.000000 41 H 4.514282 6.281910 4.762548 2.499037 4.299195 42 H 6.394127 7.165871 4.506810 5.344461 4.652655 43 H 6.815835 5.598866 6.651082 8.332553 9.348730 44 H 7.244157 8.325831 3.662557 4.640793 7.107312 45 H 8.026532 6.781245 7.418385 9.290145 11.169121 46 H 5.485010 4.852813 4.466745 6.038811 9.507851 47 H 9.749711 8.557189 8.798590 10.735919 13.276564 48 H 7.810274 7.145190 6.522354 8.103557 11.935180 41 42 43 44 45 41 H 0.000000 42 H 6.217621 0.000000 43 H 10.473561 7.597288 0.000000 44 H 5.767599 4.166306 9.282431 0.000000 45 H 11.639686 9.144896 2.246490 10.012339 0.000000 46 H 8.494036 8.085615 4.795914 7.557422 4.296970 47 H 13.190964 11.066850 4.697757 11.212854 2.451857 48 H 10.535511 10.230305 6.345084 9.101588 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760232 0.0623326 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4221581085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2616 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2527 2083. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000428 -0.000002908 -0.000001942 2 9 0.000000309 -0.000002242 -0.000000669 3 9 -0.000000067 0.000001160 -0.000000161 4 8 -0.000000208 0.000001305 0.000000556 5 7 -0.000000047 -0.000001032 0.000002754 6 7 0.000000199 -0.000000184 -0.000001278 7 7 -0.000000177 0.000000326 0.000003351 8 7 -0.000000126 -0.000001209 0.000004901 9 7 -0.000000272 0.000002482 -0.000000053 10 6 0.000000052 0.000000017 0.000000062 11 6 0.000000094 -0.000000361 -0.000001580 12 6 0.000000097 -0.000001333 0.000001245 13 6 0.000000010 0.000000363 -0.000000055 14 6 0.000000054 0.000000993 -0.000002657 15 6 0.000000225 -0.000000994 -0.000001482 16 6 0.000000022 -0.000000846 -0.000000307 17 6 -0.000000260 0.000001761 0.000000274 18 6 0.000000122 -0.000001032 -0.000001409 19 6 0.000000124 -0.000000568 -0.000000430 20 6 -0.000000288 0.000002060 0.000000303 21 6 -0.000000095 -0.000001715 0.000003594 22 6 0.000000426 -0.000002561 -0.000001707 23 6 -0.000000134 0.000000916 -0.000000204 24 6 0.000000128 -0.000000304 -0.000001065 25 6 -0.000000306 0.000000141 0.000004784 26 6 0.000000179 -0.000001128 -0.000001177 27 6 -0.000000109 0.000001235 -0.000000719 28 6 0.000000093 -0.000000426 -0.000000851 29 6 -0.000000233 0.000001942 -0.000000434 30 6 -0.000000094 0.000001153 -0.000000600 31 6 -0.000000233 0.000001860 -0.000000226 32 1 0.000000264 -0.000001284 -0.000001975 33 1 0.000000090 -0.000001386 0.000001334 34 1 0.000000229 -0.000002387 0.000000829 35 1 -0.000000098 0.000001931 -0.000002249 36 1 -0.000000013 0.000001441 -0.000002680 37 1 0.000000135 0.000000688 -0.000003795 38 1 -0.000000276 0.000001420 0.000001677 39 1 -0.000000338 0.000002666 0.000000616 40 1 0.000000217 -0.000001484 -0.000000758 41 1 -0.000000409 0.000003198 0.000000515 42 1 0.000000181 -0.000002899 0.000003124 43 1 0.000000515 -0.000003461 -0.000001849 44 1 -0.000000446 0.000001023 0.000005619 45 1 0.000000379 -0.000002315 -0.000001490 46 1 -0.000000174 0.000001867 -0.000000603 47 1 0.000000199 -0.000001050 -0.000000994 48 1 -0.000000368 0.000003162 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005619 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 0.000000121 RMS 0.000000024 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 54 DE= -2.41D-11 DEPred=-1.39D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00196 0.00285 0.00371 0.00476 Eigenvalues --- 0.00560 0.00999 0.01242 0.01412 0.01512 Eigenvalues --- 0.01811 0.01922 0.01958 0.02062 0.02073 Eigenvalues --- 0.02137 0.02152 0.02166 0.02167 0.02191 Eigenvalues --- 0.02192 0.02207 0.02216 0.02220 0.02238 Eigenvalues --- 0.02249 0.02269 0.02277 0.02291 0.02482 Eigenvalues --- 0.02521 0.02599 0.02912 0.03888 0.04703 Eigenvalues --- 0.04844 0.04954 0.05528 0.05607 0.05674 Eigenvalues --- 0.05700 0.05907 0.06408 0.06600 0.07197 Eigenvalues --- 0.07482 0.08170 0.08963 0.09313 0.12306 Eigenvalues --- 0.13759 0.14687 0.14963 0.15971 0.15986 Eigenvalues --- 0.15998 0.16003 0.16006 0.16018 0.16025 Eigenvalues --- 0.16031 0.16109 0.16598 0.16762 0.17225 Eigenvalues --- 0.17759 0.18629 0.20111 0.20983 0.21957 Eigenvalues --- 0.22518 0.22774 0.23226 0.23680 0.24060 Eigenvalues --- 0.24346 0.24581 0.24794 0.24985 0.25038 Eigenvalues --- 0.25136 0.25729 0.25921 0.26625 0.27597 Eigenvalues --- 0.28331 0.28593 0.29398 0.30560 0.31805 Eigenvalues --- 0.31935 0.32920 0.33819 0.34449 0.34481 Eigenvalues --- 0.34540 0.34594 0.34792 0.35165 0.35307 Eigenvalues --- 0.35407 0.35422 0.35459 0.35521 0.35563 Eigenvalues --- 0.35613 0.35651 0.35899 0.36067 0.36312 Eigenvalues --- 0.37320 0.41411 0.41963 0.42582 0.42862 Eigenvalues --- 0.43229 0.44219 0.45270 0.46137 0.46414 Eigenvalues --- 0.46741 0.46955 0.47591 0.47699 0.48173 Eigenvalues --- 0.48848 0.49525 0.50622 0.51939 0.53318 Eigenvalues --- 0.53560 0.54882 0.56802 0.57556 0.61659 Eigenvalues --- 0.62911 0.66057 1.27467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-8.33667948D-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: 0.62387 0.37613 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 0.00000 -0.00000 0.00000 0.00000 3.23241 R3 2.55181 0.00000 -0.00000 0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65394 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 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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 3.13805 -0.00000 -0.00000 -0.00000 -0.00000 3.13805 D101 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D102 0.00216 -0.00000 -0.00000 -0.00000 -0.00000 0.00215 D103 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 D104 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D105 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D106 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 D107 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D108 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D109 -0.00038 -0.00000 0.00000 -0.00000 0.00000 -0.00038 D110 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D111 3.13963 -0.00000 0.00000 -0.00000 0.00000 3.13963 D112 -0.00113 0.00000 0.00000 -0.00000 0.00000 -0.00113 D113 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D114 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D115 3.14041 -0.00000 -0.00000 -0.00000 -0.00000 3.14041 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14096 0.00000 0.00000 -0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D122 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 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=-3.621387D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701796 2.561319 2 9 0 -3.564246 -1.135633 1.728435 3 9 0 -6.998806 -1.092799 -1.443542 4 8 0 -0.864748 0.296254 -1.249970 5 7 0 -2.135501 2.031957 0.742216 6 7 0 1.550920 -1.020048 0.227151 7 7 0 -1.833444 2.739969 -0.366283 8 7 0 -3.515221 3.729892 0.759026 9 7 0 8.659171 0.912025 -1.677943 10 6 0 -1.554878 -0.207064 -0.135189 11 6 0 -0.884133 -1.560271 0.255166 12 6 0 -1.433959 0.798782 1.032351 13 6 0 -3.029924 -0.450655 -0.476125 14 6 0 -0.801615 -2.504725 -0.945150 15 6 0 0.479662 -1.381935 0.865326 16 6 0 -3.962319 -0.898747 0.460015 17 6 0 -3.507817 -0.232471 -1.769783 18 6 0 2.650893 -0.965770 1.052950 19 6 0 -5.297010 -1.122066 0.166948 20 6 0 -4.838945 -0.442711 -2.115103 21 6 0 -3.139730 2.632619 1.396866 22 6 0 2.402111 -1.304640 2.359960 23 6 0 -5.712467 -0.884497 -1.134364 24 6 0 3.947690 -0.566703 0.488195 25 6 0 -2.690714 3.745939 -0.313058 26 6 0 5.110927 -0.519240 1.271024 27 6 0 4.033259 -0.222303 -0.868517 28 6 0 6.322947 -0.139991 0.719951 29 6 0 5.240423 0.158471 -1.431400 30 6 0 6.394695 0.201842 -0.638249 31 6 0 7.643004 0.593359 -1.211434 32 1 0 -1.525472 -2.012166 1.018095 33 1 0 -0.376766 1.029773 1.186543 34 1 0 -1.850117 0.392428 1.954130 35 1 0 -0.146600 -2.087164 -1.711234 36 1 0 -1.792588 -2.665251 -1.377400 37 1 0 -0.401465 -3.472673 -0.632648 38 1 0 -1.066343 1.250146 -1.305921 39 1 0 -2.801649 0.104997 -2.520019 40 1 0 -5.984066 -1.468811 0.929552 41 1 0 -5.197506 -0.270220 -3.123567 42 1 0 -3.552436 2.246666 2.318667 43 1 0 3.084734 -1.344387 3.196730 44 1 0 -2.712082 4.513913 -1.074193 45 1 0 5.076448 -0.781704 2.323129 46 1 0 3.134850 -0.257712 -1.474183 47 1 0 7.216280 -0.107170 1.334329 48 1 0 5.295581 0.423108 -2.482021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430787 0.000000 3 F 8.744292 4.675413 0.000000 4 O 4.596453 4.267140 6.292345 0.000000 5 N 5.057613 3.612142 6.180079 2.931941 0.000000 6 N 2.560016 5.332179 8.711735 3.122497 4.813494 7 N 5.914158 4.733267 6.521623 2.773268 1.349552 8 N 7.137820 4.961401 6.343897 4.780265 2.187897 9 N 9.346089 12.853336 15.787544 9.553396 11.119189 10 C 3.849737 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087693 6.363441 2.390083 3.835002 12 C 3.655517 2.960509 6.377747 2.405311 1.448123 13 C 5.008349 2.369553 4.135248 2.417581 2.906493 14 C 3.917819 4.081005 6.375509 2.818224 5.020751 15 C 1.747025 4.142320 7.832111 3.016328 4.302196 16 C 5.222231 1.350359 3.589072 3.734571 3.464957 17 C 6.249098 3.613366 3.610208 2.745099 3.649797 18 C 2.535378 6.254046 9.968215 4.388152 5.656190 19 C 6.530110 2.332573 2.343213 4.864590 4.502658 20 C 7.395736 4.108258 2.353425 4.133856 4.647242 21 C 5.939490 3.806558 6.069525 4.199986 1.340835 22 C 1.710515 6.002066 10.143409 5.125117 5.860025 23 C 7.489787 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634858 11.128080 5.188976 6.619877 25 C 7.055657 5.362882 6.576553 4.014010 2.087965 26 C 4.698511 8.709063 12.423505 6.536752 7.700582 27 C 4.972798 8.080868 11.081286 4.940130 6.762378 28 C 6.072994 9.988240 13.529881 7.465512 8.732881 29 C 6.289768 9.443594 12.303031 6.109421 7.914469 30 C 6.761451 10.323301 13.480003 7.285783 8.832851 31 C 8.185782 11.714721 14.740407 8.513025 10.074992 32 H 2.767353 2.330127 6.071432 3.302950 4.099167 33 H 3.259197 3.891357 7.434654 2.590902 2.072425 34 H 3.393822 2.307411 6.345004 3.353574 2.058697 35 H 4.382709 4.941360 6.929152 2.531637 5.190597 36 H 4.786378 3.889050 5.438905 3.106064 5.164699 37 H 3.829441 4.586900 7.060189 3.847146 5.932797 38 H 5.193331 4.597693 6.379848 0.976566 2.439096 39 H 6.457768 4.491111 4.495514 2.324046 3.846960 40 H 6.933417 2.569971 2.608191 5.837224 5.205950 41 H 8.351464 5.192148 2.596884 4.754371 5.442441 42 H 5.845092 3.433433 6.097845 4.874725 2.130494 43 H 2.445364 6.812371 11.102847 6.169542 6.683950 44 H 7.990115 6.363826 7.067365 4.607839 3.129200 45 H 4.429054 8.668363 12.652919 7.016184 7.901151 46 H 4.904635 7.476991 10.168053 4.044000 6.158864 47 H 6.771539 10.836642 14.517463 8.493785 9.611570 48 H 7.113903 9.932480 12.430945 6.283606 8.258637 6 7 8 9 10 6 N 0.000000 7 N 5.093508 0.000000 8 N 6.964956 2.252696 0.000000 9 N 7.608517 10.731114 12.731654 0.000000 10 C 3.230823 2.969177 4.488005 10.390344 0.000000 11 C 2.494415 4.447410 5.929783 10.046084 1.559950 12 C 3.586920 2.425691 3.605241 10.451306 1.545800 13 C 4.669362 3.409357 4.386124 11.829464 1.533406 14 C 3.018771 5.376484 7.009873 10.085517 2.550037 15 C 1.298392 4.884406 6.488541 8.867629 2.553567 16 C 5.519488 4.295944 4.659786 12.928720 2.574581 17 C 5.495347 3.689003 4.700559 12.221044 2.546864 18 C 1.376529 5.987989 7.756068 6.861727 4.435744 19 C 6.848955 5.214973 5.202579 14.223788 3.864204 20 C 6.830069 4.713900 5.236743 13.572972 3.841964 21 C 6.059077 2.196953 1.323571 12.313771 3.594823 22 C 2.313956 6.459968 7.932485 7.769754 4.805018 23 C 7.391136 5.364096 5.450267 14.493687 4.329297 24 C 2.453196 6.714591 8.615632 5.392295 5.549432 25 C 6.402961 1.322769 1.352565 11.777685 4.116794 26 C 3.743545 7.843947 9.629522 4.830628 6.819666 27 C 2.828232 6.591321 8.674577 4.831245 5.636070 28 C 4.877458 8.717844 10.571995 3.509213 7.924386 29 C 4.213328 7.605144 9.706406 3.509482 6.927474 30 C 5.069920 8.615007 10.611595 2.590980 7.975963 31 C 6.464216 9.753219 11.756977 1.162659 9.295160 32 H 3.327774 4.959248 6.082553 10.933731 2.142270 33 H 2.972907 2.730925 4.162128 9.479838 2.159789 34 H 4.067506 3.300840 3.916569 11.131356 2.193584 35 H 2.788843 5.287301 7.161559 9.302573 2.828770 36 H 4.057132 5.499130 6.959140 11.051086 2.764466 37 H 3.250604 6.381100 7.969264 10.119948 3.498861 38 H 3.788688 1.921181 4.050944 9.738499 1.932031 39 H 5.268541 3.538231 4.939755 11.520017 2.709102 40 H 7.580948 6.051503 5.757672 15.062929 4.726879 41 H 7.571710 5.289685 5.822844 13.981954 4.712020 42 H 6.410157 3.226026 2.152633 12.918109 4.004053 43 H 3.358003 7.318846 8.674682 7.741330 5.824190 44 H 7.105730 2.102383 2.149514 11.943346 4.950603 45 H 4.108440 8.208638 9.829430 5.631448 7.095634 46 H 2.446329 5.907409 8.069179 5.650481 4.877399 47 H 5.844271 9.638247 11.411360 3.492060 8.893969 48 H 4.841983 7.788915 9.953363 3.492752 7.268668 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066684 0.000000 15 C 1.504672 2.906092 3.870913 2.485992 0.000000 16 C 3.155125 3.098674 1.395172 3.813621 4.486530 17 C 3.570321 3.635426 1.396258 3.628593 4.915797 18 C 3.672370 4.449729 5.905514 4.275582 2.218702 19 C 4.435459 4.400198 2.450309 4.832917 5.824535 20 C 4.744223 4.800177 2.441080 4.681958 6.168686 21 C 4.896073 2.530906 3.609256 6.110985 5.431315 22 C 3.910869 4.571910 6.187056 4.756870 2.436332 23 C 5.069544 5.082687 2.795985 5.174689 6.526000 24 C 4.938420 5.578781 7.044890 5.326003 3.582464 25 C 5.634046 3.474952 4.213437 6.560414 6.142879 26 C 6.168991 6.680545 8.326505 6.619043 4.728366 27 C 5.218579 5.877618 7.077760 5.347087 4.120560 28 C 7.360382 7.819750 9.434157 7.689208 5.975578 29 C 6.580939 7.143350 8.347588 6.620821 5.505692 30 C 7.542186 8.027146 9.448571 7.694581 6.305291 31 C 8.916338 9.352434 10.749048 8.998923 7.715450 32 H 1.094343 2.812473 2.633322 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149372 2.579338 34 H 2.762723 1.089948 2.829995 4.230683 3.124377 35 H 2.165248 4.184882 3.537968 1.091002 2.743760 36 H 2.170609 4.234977 2.692161 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781441 3.745971 39 H 3.761866 3.869269 2.130343 3.645682 4.943535 40 H 5.145142 5.084881 3.426299 5.607622 6.464631 41 H 5.628966 5.707776 3.426356 5.390952 7.026907 42 H 5.086320 2.870353 3.919110 6.387115 5.615760 43 H 4.944826 5.449431 7.188718 5.797005 3.496177 44 H 6.481073 4.457951 5.010553 7.275151 6.979254 45 H 6.356977 6.822715 8.582464 6.942772 4.859620 46 H 4.565033 5.317227 6.248023 4.563409 3.713112 47 H 8.300168 8.702792 10.410592 8.673577 6.872191 48 H 7.043781 7.601227 8.608201 6.936136 6.136447 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640079 6.814342 0.000000 19 C 1.384615 2.782718 7.998662 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744983 4.286245 6.826273 4.501579 4.967787 22 C 6.654360 7.289140 1.372954 8.007440 8.555816 23 C 2.367544 2.385241 8.645041 1.386527 1.385664 24 C 7.917026 7.797099 1.469654 9.266936 9.165014 25 C 4.877267 4.314795 7.252513 5.542622 5.040541 26 C 9.117322 9.143931 2.509723 10.483679 10.510550 27 C 8.133379 7.594749 2.481071 9.430572 8.962063 28 C 10.316491 10.141561 3.778462 11.674489 11.520287 29 C 9.454398 8.763506 3.760529 10.734617 10.120402 30 C 10.473072 9.976409 4.270775 11.793941 11.348622 31 C 11.819630 11.195291 5.699077 13.125798 12.557432 32 H 2.736673 3.856069 4.305599 3.967522 4.822782 33 H 4.135604 4.487382 3.628603 5.466149 5.742831 34 H 2.891524 4.123832 4.787058 4.167587 5.117539 35 H 4.548227 3.839413 4.089524 5.566481 4.988531 36 H 3.347291 3.002397 5.342225 4.128850 3.842418 37 H 4.527548 4.630487 4.294496 5.489178 5.574009 38 H 4.015339 2.893807 4.928732 5.069051 4.213439 39 H 3.351904 1.084164 6.606275 3.866821 2.148143 40 H 2.152417 3.866103 8.650480 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676441 4.781583 7.099513 4.361397 5.342862 43 H 7.572923 8.328525 2.219766 8.915304 9.581924 44 H 5.763139 4.862633 7.956956 6.323491 5.493192 45 H 9.229529 9.525922 2.744185 10.600641 10.868663 46 H 7.383892 6.649289 2.668700 8.633463 8.001651 47 H 11.240646 11.165011 4.653937 12.608538 12.543510 48 H 9.803652 8.856460 4.628107 11.027584 10.178060 21 22 23 24 25 21 C 0.000000 22 C 6.865971 0.000000 23 C 5.039465 8.844953 0.000000 24 C 7.828976 2.537099 9.800628 0.000000 25 C 2.089243 7.654425 5.589855 7.956713 0.000000 26 C 8.833085 3.023296 11.093473 1.402923 9.031426 27 C 8.045764 3.775601 9.771815 1.402355 7.827342 28 C 9.883716 4.406699 12.200163 2.424385 9.869835 29 C 9.184088 4.956927 11.006444 2.425259 8.776306 30 C 10.047668 5.215312 12.165921 2.801316 9.757614 31 C 11.279590 6.619986 13.437209 4.229636 10.841197 32 H 4.931869 4.210356 4.841037 5.685566 6.023747 33 H 3.201143 3.814256 6.125417 4.662333 3.870492 34 H 2.644258 4.596322 5.107551 6.056688 4.134341 35 H 6.394957 4.866507 5.723466 4.890041 6.515559 36 H 6.130152 5.780538 4.312261 6.390238 6.560701 37 H 6.992254 4.638545 5.929344 5.349401 7.579654 38 H 3.676305 5.656482 5.115916 5.626750 3.139003 39 H 4.673881 7.271890 3.372240 7.419845 4.259042 40 H 5.013019 8.508876 2.162160 9.982403 6.291571 41 H 5.752846 9.428322 2.144633 9.837038 5.505679 42 H 1.081205 6.933261 5.137445 8.216907 3.149026 43 H 7.602634 1.080619 9.816344 2.947142 8.460841 44 H 3.135009 8.473719 6.176469 8.520931 1.081465 45 H 8.945454 2.725234 11.329850 2.165019 9.368982 46 H 7.481129 4.041487 8.875999 2.146418 7.163423 47 H 10.712484 5.065776 13.185264 3.407462 10.756806 48 H 9.543698 5.899327 11.167056 3.408624 8.917764 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136971 8.074132 7.515918 8.388942 33 H 5.702750 5.023872 6.817054 6.258244 7.061730 34 H 7.053645 6.554338 8.282853 7.860809 8.644865 35 H 6.244504 4.653935 7.180333 5.843048 7.012802 36 H 7.699222 6.337780 8.754298 7.578890 8.706215 37 H 6.537063 5.503392 7.625877 6.756782 7.725922 38 H 6.923152 5.325916 7.787057 6.401781 7.563850 39 H 8.796052 7.039216 9.685850 8.115595 9.387395 40 H 11.140788 10.253470 12.380318 11.584960 12.588996 41 H 11.208845 9.502346 12.145387 10.582890 11.865023 42 H 9.154324 8.590502 10.284709 9.784577 10.576866 43 H 2.914561 4.322616 4.251003 5.322139 5.296577 44 H 9.593338 8.244614 10.320345 9.074128 10.085504 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788795 0.000000 33 H 8.381972 3.255962 0.000000 34 H 10.009021 2.600698 1.779371 0.000000 35 H 8.253056 3.058782 4.262087 4.741861 0.000000 36 H 9.983811 2.497252 4.715035 4.522366 1.776206 37 H 9.032224 2.474152 4.856139 4.871244 1.774243 38 H 8.734588 4.031691 2.595469 3.460912 3.485376 39 H 10.537631 4.316162 4.524806 4.583234 3.536805 40 H 13.947523 4.492453 6.144166 4.647957 6.436779 41 H 13.010792 5.802721 6.595950 6.117771 5.550461 42 H 11.854658 4.892619 3.584329 2.543418 6.828024 43 H 6.630580 5.142604 4.653974 5.377112 5.922951 44 H 11.073273 6.955244 4.764856 5.186555 7.110678 45 H 4.579426 6.841235 5.857544 7.035059 6.727596 46 H 4.595303 5.568497 4.590047 6.084892 3.764439 47 H 2.674648 8.952499 7.679117 9.101281 8.210228 48 H 2.674653 8.044137 6.782473 8.410790 6.042592 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982822 4.816677 0.000000 39 H 3.161970 4.703486 2.407631 0.000000 40 H 4.931732 6.133626 6.047650 4.950171 0.000000 41 H 4.514281 6.281910 4.762547 2.499037 4.299195 42 H 6.394130 7.165872 4.506812 5.344466 4.652659 43 H 6.815836 5.598867 6.651084 8.332553 9.348728 44 H 7.244156 8.325831 3.662557 4.640794 7.107310 45 H 8.026539 6.781258 7.418376 9.290142 11.169116 46 H 5.485003 4.852801 4.466763 6.038820 9.507856 47 H 9.749716 8.557198 8.798584 10.735918 13.276560 48 H 7.810269 7.145182 6.522368 8.103566 11.935185 41 42 43 44 45 41 H 0.000000 42 H 6.217627 0.000000 43 H 10.473561 7.597282 0.000000 44 H 5.767599 4.166306 9.282431 0.000000 45 H 11.639684 9.144872 2.246489 10.012320 0.000000 46 H 8.494043 8.085631 4.795915 7.557447 4.296970 47 H 13.190963 11.066830 4.697757 11.212839 2.451857 48 H 10.535519 10.230317 6.345084 9.101611 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760232 0.0623326 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4220932203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1631 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1628 992. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000414 -0.000002918 -0.000001825 2 9 0.000000342 -0.000002248 -0.000000613 3 9 0.000000002 0.000001177 -0.000000144 4 8 -0.000000172 0.000001292 0.000000563 5 7 -0.000000009 -0.000001103 0.000002780 6 7 0.000000274 -0.000000157 -0.000001190 7 7 -0.000000133 0.000000535 0.000003139 8 7 -0.000000039 -0.000001335 0.000004897 9 7 -0.000000301 0.000002467 -0.000000035 10 6 0.000000141 0.000000064 -0.000000018 11 6 0.000000114 -0.000000410 -0.000001623 12 6 0.000000162 -0.000001466 0.000001213 13 6 0.000000131 0.000000388 0.000000037 14 6 0.000000045 0.000001007 -0.000002655 15 6 0.000000276 -0.000000931 -0.000001562 16 6 -0.000000043 -0.000000882 -0.000000216 17 6 -0.000000428 0.000001786 0.000000051 18 6 0.000000119 -0.000001042 -0.000001495 19 6 -0.000000004 -0.000000560 -0.000000550 20 6 -0.000000282 0.000002039 0.000000369 21 6 -0.000000367 -0.000001455 0.000003616 22 6 0.000000450 -0.000002522 -0.000001789 23 6 -0.000000118 0.000000906 -0.000000213 24 6 0.000000118 -0.000000320 -0.000001044 25 6 -0.000000300 0.000000039 0.000004871 26 6 0.000000036 -0.000001164 -0.000001230 27 6 -0.000000130 0.000001218 -0.000000573 28 6 0.000000075 -0.000000485 -0.000000724 29 6 -0.000000374 0.000001963 -0.000000506 30 6 -0.000000156 0.000001135 -0.000000574 31 6 -0.000000012 0.000001936 -0.000000338 32 1 0.000000219 -0.000001297 -0.000001934 33 1 0.000000134 -0.000001386 0.000001331 34 1 0.000000187 -0.000002405 0.000000867 35 1 -0.000000101 0.000001932 -0.000002243 36 1 -0.000000033 0.000001434 -0.000002690 37 1 0.000000138 0.000000685 -0.000003791 38 1 -0.000000303 0.000001422 0.000001731 39 1 -0.000000323 0.000002674 0.000000633 40 1 0.000000245 -0.000001482 -0.000000743 41 1 -0.000000386 0.000003195 0.000000546 42 1 0.000000192 -0.000002938 0.000003141 43 1 0.000000505 -0.000003465 -0.000001849 44 1 -0.000000439 0.000001000 0.000005640 45 1 0.000000395 -0.000002340 -0.000001509 46 1 -0.000000157 0.000001897 -0.000000607 47 1 0.000000244 -0.000001072 -0.000001000 48 1 -0.000000348 0.000003194 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005640 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 0.000000293 RMS 0.000000058 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 55 DE= 3.37D-11 DEPred=-3.62D-12 R=-9.29D+00 Trust test=-9.29D+00 RLast= 3.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00202 0.00296 0.00373 0.00470 Eigenvalues --- 0.00556 0.01000 0.01228 0.01413 0.01518 Eigenvalues --- 0.01809 0.01921 0.01962 0.02066 0.02073 Eigenvalues --- 0.02137 0.02152 0.02164 0.02171 0.02190 Eigenvalues --- 0.02197 0.02207 0.02216 0.02221 0.02238 Eigenvalues --- 0.02249 0.02269 0.02277 0.02291 0.02486 Eigenvalues --- 0.02524 0.02598 0.02905 0.03903 0.04721 Eigenvalues --- 0.04865 0.04960 0.05536 0.05607 0.05674 Eigenvalues --- 0.05706 0.05879 0.06418 0.06599 0.07188 Eigenvalues --- 0.07444 0.08177 0.08902 0.09308 0.12300 Eigenvalues --- 0.13576 0.14499 0.15163 0.15957 0.15975 Eigenvalues --- 0.15997 0.16003 0.16005 0.16016 0.16024 Eigenvalues --- 0.16028 0.16118 0.16607 0.16736 0.17159 Eigenvalues --- 0.17882 0.18663 0.19664 0.21155 0.21924 Eigenvalues --- 0.22510 0.22760 0.23195 0.23637 0.24065 Eigenvalues --- 0.24337 0.24612 0.24785 0.24984 0.25057 Eigenvalues --- 0.25151 0.25736 0.25866 0.26600 0.27717 Eigenvalues --- 0.28363 0.28452 0.29368 0.30779 0.31749 Eigenvalues --- 0.31904 0.32832 0.33754 0.34446 0.34480 Eigenvalues --- 0.34539 0.34606 0.34791 0.35149 0.35259 Eigenvalues --- 0.35407 0.35422 0.35453 0.35519 0.35571 Eigenvalues --- 0.35609 0.35666 0.35890 0.36097 0.36260 Eigenvalues --- 0.37322 0.41339 0.41908 0.42588 0.42963 Eigenvalues --- 0.43240 0.44195 0.45148 0.46273 0.46430 Eigenvalues --- 0.46581 0.46933 0.47581 0.47698 0.48154 Eigenvalues --- 0.48855 0.49574 0.50470 0.51910 0.53249 Eigenvalues --- 0.53686 0.55134 0.56569 0.57488 0.61615 Eigenvalues --- 0.62933 0.65653 1.27283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.12269277D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38627 0.61373 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 -0.00000 0.00000 0.00000 3.23241 R3 2.55181 0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 -0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 0.00000 -0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 -0.00000 0.00000 0.00000 2.55028 R8 2.73656 0.00000 -0.00000 0.00000 0.00000 2.73656 R9 2.53381 0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 -0.00000 0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 -0.00000 0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 -0.00000 0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 -0.00000 0.00000 -0.00000 -0.00000 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 2.04207 -0.00000 0.00000 -0.00000 0.00000 2.04207 R40 2.65114 -0.00000 -0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 -0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 0.00000 -0.00000 0.00000 0.00000 2.64785 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69914 0.00000 -0.00000 0.00000 0.00000 2.69914 A1 1.56373 -0.00000 0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 0.00000 -0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 -0.00000 -0.00000 0.00000 0.00000 1.91096 A5 2.27378 0.00000 0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90863 -0.00000 0.00000 -0.00000 -0.00000 1.90863 A14 1.92468 -0.00000 -0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 -0.00000 0.00000 -0.00000 0.00000 1.94170 A16 1.96967 0.00000 -0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 -0.00000 0.00000 0.00000 0.00000 1.92038 A19 1.90047 0.00000 -0.00000 0.00000 0.00000 1.90047 A20 1.87278 -0.00000 0.00000 0.00000 0.00000 1.87278 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 0.00000 0.00000 -0.00000 -0.00000 1.89321 A23 1.87753 0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 0.00000 0.00000 0.00000 0.00000 1.89622 A25 1.94583 0.00000 -0.00000 -0.00000 -0.00000 1.94583 A26 1.90580 -0.00000 -0.00000 0.00000 0.00000 1.90580 A27 2.14683 -0.00000 -0.00000 0.00000 0.00000 2.14683 A28 2.10647 0.00000 0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 -0.00000 -0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 -0.00000 0.00000 -0.00000 -0.00000 1.92005 A33 1.89954 0.00000 -0.00000 0.00000 0.00000 1.89954 A34 1.89642 0.00000 -0.00000 0.00000 0.00000 1.89642 A35 1.89118 0.00000 -0.00000 0.00000 0.00000 1.89118 A36 1.98258 0.00000 -0.00000 0.00000 0.00000 1.98258 A37 2.10891 -0.00000 0.00000 -0.00000 0.00000 2.10891 A38 2.19141 0.00000 -0.00000 -0.00000 -0.00000 2.19141 A39 2.08243 0.00000 -0.00000 0.00000 0.00000 2.08243 A40 2.04281 0.00000 -0.00000 0.00000 0.00000 2.04281 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 2.05652 -0.00000 0.00000 -0.00000 -0.00000 2.05652 A44 2.09267 0.00000 -0.00000 0.00000 0.00000 2.09267 A45 2.00047 0.00000 -0.00000 0.00000 0.00000 2.00047 A46 2.07748 0.00000 -0.00000 0.00000 -0.00000 2.07748 A47 2.20524 -0.00000 0.00000 -0.00000 -0.00000 2.20524 A48 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 A49 2.11054 -0.00000 -0.00000 -0.00000 -0.00000 2.11054 A50 2.12402 0.00000 0.00000 -0.00000 0.00000 2.12402 A51 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 A52 2.12154 -0.00000 -0.00000 -0.00000 -0.00000 2.12154 A53 2.09510 -0.00000 -0.00000 -0.00000 -0.00000 2.09510 A54 1.92684 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0.00000 0.00000 -0.00000 0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D122 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 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 0.000006 0.000004 NO Predicted change in Energy=-4.347289D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701787 2.561322 2 9 0 -3.564247 -1.135634 1.728435 3 9 0 -6.998804 -1.092804 -1.443546 4 8 0 -0.864748 0.296257 -1.249968 5 7 0 -2.135505 2.031957 0.742216 6 7 0 1.550921 -1.020047 0.227152 7 7 0 -1.833446 2.739972 -0.366282 8 7 0 -3.515228 3.729890 0.759023 9 7 0 8.659174 0.912016 -1.677948 10 6 0 -1.554878 -0.207062 -0.135188 11 6 0 -0.884132 -1.560269 0.255168 12 6 0 -1.433962 0.798783 1.032353 13 6 0 -3.029924 -0.450655 -0.476125 14 6 0 -0.801614 -2.504724 -0.945148 15 6 0 0.479663 -1.381931 0.865328 16 6 0 -3.962319 -0.898748 0.460014 17 6 0 -3.507816 -0.232471 -1.769783 18 6 0 2.650894 -0.965767 1.052951 19 6 0 -5.297010 -1.122068 0.166946 20 6 0 -4.838943 -0.442712 -2.115104 21 6 0 -3.139737 2.632618 1.396864 22 6 0 2.402111 -1.304633 2.359962 23 6 0 -5.712465 -0.884500 -1.134367 24 6 0 3.947691 -0.566702 0.488195 25 6 0 -2.690718 3.745939 -0.313058 26 6 0 5.110930 -0.519250 1.271021 27 6 0 4.033259 -0.222295 -0.868515 28 6 0 6.322951 -0.140003 0.719947 29 6 0 5.240423 0.158476 -1.431400 30 6 0 6.394697 0.201838 -0.638251 31 6 0 7.643006 0.593353 -1.211437 32 1 0 -1.525471 -2.012164 1.018098 33 1 0 -0.376769 1.029776 1.186546 34 1 0 -1.850120 0.392429 1.954131 35 1 0 -0.146599 -2.087163 -1.711232 36 1 0 -1.792587 -2.665250 -1.377397 37 1 0 -0.401462 -3.472671 -0.632645 38 1 0 -1.066343 1.250149 -1.305919 39 1 0 -2.801647 0.104998 -2.520019 40 1 0 -5.984066 -1.468814 0.929549 41 1 0 -5.197503 -0.270222 -3.123569 42 1 0 -3.552446 2.246662 2.318664 43 1 0 3.084734 -1.344377 3.196732 44 1 0 -2.712085 4.513913 -1.074193 45 1 0 5.076453 -0.781720 2.323125 46 1 0 3.134847 -0.257697 -1.474179 47 1 0 7.216286 -0.107190 1.334323 48 1 0 5.295579 0.423119 -2.482019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430788 0.000000 3 F 8.744292 4.675413 0.000000 4 O 4.596451 4.267141 6.292345 0.000000 5 N 5.057611 3.612142 6.180078 2.931941 0.000000 6 N 2.560016 5.332181 8.711735 3.122498 4.813497 7 N 5.914155 4.733268 6.521625 2.773269 1.349552 8 N 7.137818 4.961399 6.343893 4.780264 2.187897 9 N 9.346089 12.853339 15.787543 9.553397 11.119197 10 C 3.849735 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087693 6.363440 2.390083 3.835002 12 C 3.655514 2.960510 6.377746 2.405311 1.448123 13 C 5.008349 2.369553 4.135248 2.417581 2.906493 14 C 3.917820 4.081004 6.375507 2.818225 5.020751 15 C 1.747025 4.142321 7.832112 3.016327 4.302197 16 C 5.222232 1.350359 3.589072 3.734572 3.464957 17 C 6.249098 3.613367 3.610208 2.745099 3.649797 18 C 2.535378 6.254048 9.968215 4.388151 5.656193 19 C 6.530111 2.332573 2.343213 4.864590 4.502658 20 C 7.395736 4.108258 2.353425 4.133856 4.647241 21 C 5.939489 3.806556 6.069521 4.199985 1.340835 22 C 1.710515 6.002068 10.143409 5.125115 5.860025 23 C 7.489787 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634860 11.128080 5.188976 6.619881 25 C 7.055654 5.362882 6.576552 4.014010 2.087965 26 C 4.698511 8.709067 12.423506 6.536754 7.700591 27 C 4.972798 8.080868 11.081284 4.940128 6.762378 28 C 6.072994 9.988243 13.529881 7.465514 8.732891 29 C 6.289768 9.443595 12.303029 6.109419 7.914471 30 C 6.761451 10.323303 13.480003 7.285784 8.832857 31 C 8.185782 11.714724 14.740407 8.513026 10.074999 32 H 2.767353 2.330127 6.071432 3.302950 4.099166 33 H 3.259194 3.891357 7.434654 2.590902 2.072425 34 H 3.393821 2.307411 6.345004 3.353574 2.058697 35 H 4.382710 4.941359 6.929150 2.531638 5.190597 36 H 4.786379 3.889048 5.438903 3.106066 5.164698 37 H 3.829443 4.586899 7.060188 3.847146 5.932797 38 H 5.193328 4.597693 6.379848 0.976566 2.439096 39 H 6.457767 4.491112 4.495514 2.324046 3.846959 40 H 6.933419 2.569971 2.608191 5.837224 5.205950 41 H 8.351464 5.192149 2.596884 4.754371 5.442440 42 H 5.845091 3.433430 6.097839 4.874724 2.130494 43 H 2.445364 6.812373 11.102847 6.169540 6.683949 44 H 7.990112 6.363826 7.067365 4.607839 3.129200 45 H 4.429054 8.668368 12.652921 7.016187 7.901164 46 H 4.904635 7.476990 10.168050 4.043995 6.158859 47 H 6.771539 10.836646 14.517465 8.493788 9.611583 48 H 7.113903 9.932480 12.430942 6.283603 8.258636 6 7 8 9 10 6 N 0.000000 7 N 5.093510 0.000000 8 N 6.964959 2.252696 0.000000 9 N 7.608517 10.731121 12.731665 0.000000 10 C 3.230824 2.969177 4.488004 10.390346 0.000000 11 C 2.494415 4.447411 5.929782 10.046084 1.559950 12 C 3.586923 2.425691 3.605241 10.451312 1.545800 13 C 4.669362 3.409358 4.386121 11.829465 1.533406 14 C 3.018770 5.376485 7.009872 10.085514 2.550037 15 C 1.298392 4.884406 6.488542 8.867629 2.553567 16 C 5.519489 4.295945 4.659784 12.928721 2.574581 17 C 5.495347 3.689004 4.700556 12.221044 2.546864 18 C 1.376529 5.987990 7.756072 6.861727 4.435744 19 C 6.848955 5.214974 5.202576 14.223789 3.864204 20 C 6.830069 4.713902 5.236739 13.572971 3.841964 21 C 6.059081 2.196953 1.323571 12.313782 3.594822 22 C 2.313956 6.459967 7.932486 7.769754 4.805018 23 C 7.391136 5.364097 5.450263 14.493687 4.329297 24 C 2.453196 6.714594 8.615638 5.392295 5.549433 25 C 6.402964 1.322769 1.352565 11.777694 4.116794 26 C 3.743544 7.843956 9.629534 4.830628 6.819668 27 C 2.828232 6.591319 8.674578 4.831245 5.636069 28 C 4.877458 8.717853 10.572009 3.509214 7.924389 29 C 4.213328 7.605144 9.706409 3.509483 6.927474 30 C 5.069920 8.615012 10.611604 2.590980 7.975965 31 C 6.464216 9.753225 11.756988 1.162659 9.295162 32 H 3.327773 4.959248 6.082551 10.933731 2.142270 33 H 2.972911 2.730925 4.162129 9.479845 2.159789 34 H 4.067509 3.300840 3.916569 11.131362 2.193584 35 H 2.788842 5.287303 7.161558 9.302571 2.828770 36 H 4.057131 5.499131 6.959138 11.051084 2.764467 37 H 3.250602 6.381101 7.969263 10.119944 3.498861 38 H 3.788689 1.921181 4.050943 9.738502 1.932030 39 H 5.268541 3.538231 4.939752 11.520016 2.709102 40 H 7.580949 6.051504 5.757670 15.062930 4.726879 41 H 7.571710 5.289686 5.822840 13.981952 4.712020 42 H 6.410161 3.226026 2.152633 12.918120 4.004052 43 H 3.358003 7.318844 8.674683 7.741330 5.824189 44 H 7.105733 2.102383 2.149514 11.943354 4.950603 45 H 4.108440 8.208649 9.829447 5.631448 7.095638 46 H 2.446329 5.907402 8.069173 5.650481 4.877395 47 H 5.844270 9.638259 11.411378 3.492060 8.893973 48 H 4.841983 7.788912 9.953362 3.492752 7.268666 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066684 0.000000 15 C 1.504672 2.906092 3.870914 2.485992 0.000000 16 C 3.155125 3.098674 1.395172 3.813620 4.486530 17 C 3.570321 3.635426 1.396258 3.628593 4.915797 18 C 3.672370 4.449731 5.905515 4.275581 2.218702 19 C 4.435459 4.400198 2.450309 4.832916 5.824536 20 C 4.744224 4.800177 2.441080 4.681957 6.168686 21 C 4.896072 2.530906 3.609254 6.110983 5.431316 22 C 3.910869 4.571910 6.187056 4.756871 2.436331 23 C 5.069544 5.082687 2.795985 5.174688 6.526000 24 C 4.938419 5.578785 7.044891 5.326001 3.582463 25 C 5.634046 3.474952 4.213436 6.560414 6.142879 26 C 6.168990 6.680552 8.326507 6.619039 4.728365 27 C 5.218579 5.877618 7.077758 5.347087 4.120559 28 C 7.360381 7.819757 9.434159 7.689204 5.975578 29 C 6.580939 7.143352 8.347587 6.620821 5.505692 30 C 7.542186 8.027151 9.448571 7.694579 6.305291 31 C 8.916338 9.352440 10.749049 8.998921 7.715450 32 H 1.094343 2.812472 2.633323 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149373 2.579339 34 H 2.762723 1.089948 2.829994 4.230683 3.124378 35 H 2.165248 4.184882 3.537967 1.091002 2.743760 36 H 2.170609 4.234977 2.692160 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093024 2.718731 38 H 3.220037 2.409644 2.727075 3.781442 3.745970 39 H 3.761867 3.869269 2.130343 3.645683 4.943534 40 H 5.145142 5.084881 3.426299 5.607621 6.464632 41 H 5.628966 5.707775 3.426356 5.390952 7.026906 42 H 5.086319 2.870353 3.919106 6.387113 5.615762 43 H 4.944826 5.449430 7.188718 5.797005 3.496176 44 H 6.481073 4.457951 5.010553 7.275151 6.979254 45 H 6.356977 6.822725 8.582467 6.942767 4.859619 46 H 4.565033 5.317224 6.248020 4.563412 3.713112 47 H 8.300168 8.702801 10.410596 8.673573 6.872191 48 H 7.043781 7.601227 8.608199 6.936137 6.136447 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640080 6.814342 0.000000 19 C 1.384615 2.782718 7.998663 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744980 4.286242 6.826277 4.501576 4.967784 22 C 6.654361 7.289140 1.372954 8.007441 8.555816 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917027 7.797099 1.469654 9.266937 9.165014 25 C 4.877266 4.314794 7.252515 5.542621 5.040540 26 C 9.117324 9.143933 2.509723 10.483682 10.510551 27 C 8.133379 7.594747 2.481071 9.430572 8.962061 28 C 10.316494 10.141562 3.778462 11.674491 11.520288 29 C 9.454397 8.763505 3.760529 10.734616 10.120400 30 C 10.473073 9.976409 4.270775 11.793942 11.348621 31 C 11.819631 11.195291 5.699077 13.125799 12.557432 32 H 2.736674 3.856070 4.305599 3.967522 4.822782 33 H 4.135604 4.487383 3.628606 5.466149 5.742831 34 H 2.891524 4.123832 4.787061 4.167586 5.117538 35 H 4.548226 3.839412 4.089524 5.566479 4.988529 36 H 3.347289 3.002397 5.342224 4.128848 3.842418 37 H 4.527547 4.630487 4.294494 5.489177 5.574009 38 H 4.015340 2.893807 4.928732 5.069051 4.213439 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650481 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400446 1.084121 42 H 3.676436 4.781579 7.099518 4.361392 5.342856 43 H 7.572924 8.328525 2.219766 8.915305 9.581924 44 H 5.763140 4.862633 7.956958 6.323492 5.493192 45 H 9.229533 9.525924 2.744185 10.600645 10.868665 46 H 7.383890 6.649285 2.668699 8.633461 8.001647 47 H 11.240649 11.165013 4.653937 12.608541 12.543511 48 H 9.803651 8.856457 4.628107 11.027582 10.178056 21 22 23 24 25 21 C 0.000000 22 C 6.865973 0.000000 23 C 5.039462 8.844953 0.000000 24 C 7.828982 2.537099 9.800628 0.000000 25 C 2.089243 7.654425 5.589854 7.956718 0.000000 26 C 8.833097 3.023296 11.093475 1.402923 9.031437 27 C 8.045765 3.775601 9.771813 1.402355 7.827342 28 C 9.883729 4.406699 12.200164 2.424385 9.869846 29 C 9.184091 4.956927 11.006443 2.425259 8.776307 30 C 10.047677 5.215311 12.165921 2.801316 9.757621 31 C 11.279600 6.619986 13.437209 4.229637 10.841205 32 H 4.931867 4.210356 4.841038 5.685565 6.023746 33 H 3.201145 3.814256 6.125417 4.662338 3.870492 34 H 2.644258 4.596324 5.107550 6.056692 4.134341 35 H 6.394956 4.866508 5.723463 4.890040 6.515559 36 H 6.130150 5.780538 4.312259 6.390237 6.560701 37 H 6.992253 4.638546 5.929343 5.349399 7.579654 38 H 3.676305 5.656480 5.115917 5.626751 3.139002 39 H 4.673878 7.271889 3.372240 7.419845 4.259041 40 H 5.013016 8.508878 2.162160 9.982404 6.291571 41 H 5.752842 9.428322 2.144633 9.837037 5.505678 42 H 1.081205 6.933264 5.137439 8.216915 3.149026 43 H 7.602635 1.080619 9.816345 2.947142 8.460839 44 H 3.135009 8.473718 6.176469 8.520935 1.081465 45 H 8.945470 2.725234 11.329853 2.165018 9.368997 46 H 7.481124 4.041486 8.875996 2.146418 7.163415 47 H 10.712500 5.065775 13.185266 3.407462 10.756821 48 H 9.543698 5.899327 11.167053 3.408624 8.917761 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716435 3.716605 2.451652 2.451511 1.428321 32 H 6.806951 6.136971 8.074132 7.515918 8.388942 33 H 5.702759 5.023873 6.817063 6.258246 7.061736 34 H 7.053653 6.554339 8.282861 7.860811 8.644870 35 H 6.244501 4.653936 7.180330 5.843048 7.012800 36 H 7.699219 6.337781 8.754295 7.578890 8.706213 37 H 6.537056 5.503392 7.625871 6.756782 7.725919 38 H 6.923156 5.325913 7.787061 6.401780 7.563852 39 H 8.796053 7.039213 9.685850 8.115592 9.387394 40 H 11.140790 10.253469 12.380320 11.584960 12.588997 41 H 11.208846 9.502343 12.145387 10.582887 11.865022 42 H 9.154338 8.590505 10.284723 9.784581 10.576876 43 H 2.914561 4.322615 4.251003 5.322139 5.296577 44 H 9.593348 8.244613 10.320356 9.074129 10.085511 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381979 3.255962 0.000000 34 H 10.009027 2.600696 1.779371 0.000000 35 H 8.253054 3.058782 4.262089 4.741861 0.000000 36 H 9.983809 2.497252 4.715035 4.522365 1.776206 37 H 9.032220 2.474152 4.856139 4.871244 1.774243 38 H 8.734590 4.031691 2.595468 3.460912 3.485377 39 H 10.537630 4.316163 4.524806 4.583234 3.536804 40 H 13.947524 4.492454 6.144166 4.647957 6.436777 41 H 13.010790 5.802722 6.595950 6.117770 5.550459 42 H 11.854669 4.892617 3.584330 2.543418 6.828022 43 H 6.630580 5.142604 4.653972 5.377113 5.922952 44 H 11.073281 6.955243 4.764856 5.186556 7.110678 45 H 4.579426 6.841234 5.857556 7.035069 6.727592 46 H 4.595303 5.568497 4.590043 6.084889 3.764443 47 H 2.674648 8.952499 7.679129 9.101291 8.210224 48 H 2.674653 8.044137 6.782473 8.410790 6.042593 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.982824 4.816678 0.000000 39 H 3.161972 4.703486 2.407631 0.000000 40 H 4.931729 6.133625 6.047650 4.950171 0.000000 41 H 4.514281 6.281910 4.762548 2.499037 4.299195 42 H 6.394126 7.165870 4.506811 5.344462 4.652653 43 H 6.815836 5.598868 6.651081 8.332552 9.348729 44 H 7.244156 8.325831 3.662557 4.640794 7.107311 45 H 8.026534 6.781249 7.418382 9.290144 11.169119 46 H 5.485006 4.852805 4.466757 6.038816 9.507854 47 H 9.749712 8.557191 8.798590 10.735919 13.276564 48 H 7.810270 7.145183 6.522365 8.103562 11.935183 41 42 43 44 45 41 H 0.000000 42 H 6.217622 0.000000 43 H 10.473561 7.597284 0.000000 44 H 5.767599 4.166306 9.282429 0.000000 45 H 11.639685 9.144890 2.246489 10.012334 0.000000 46 H 8.494039 8.085627 4.795914 7.557439 4.296969 47 H 13.190964 11.066848 4.697756 11.212854 2.451857 48 H 10.535515 10.230318 6.345084 9.101608 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760234 0.0623326 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4220564464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 45. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1622 717. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 45. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1628 992. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000497 -0.000002877 -0.000002015 2 9 0.000000287 -0.000002218 -0.000000766 3 9 -0.000000205 0.000001149 -0.000000205 4 8 -0.000000204 0.000001374 0.000000583 5 7 -0.000000031 -0.000001039 0.000002758 6 7 -0.000000006 -0.000000184 -0.000001296 7 7 -0.000000314 0.000000159 0.000003681 8 7 -0.000000205 -0.000001013 0.000004816 9 7 -0.000000284 0.000002477 -0.000000036 10 6 -0.000000088 -0.000000003 0.000000145 11 6 0.000000129 -0.000000347 -0.000001520 12 6 0.000000056 -0.000001223 0.000001223 13 6 -0.000000143 0.000000278 -0.000000005 14 6 0.000000033 0.000001003 -0.000002635 15 6 0.000000149 -0.000000996 -0.000001527 16 6 0.000000202 -0.000000778 -0.000000472 17 6 -0.000000120 0.000001754 0.000000482 18 6 0.000000236 -0.000001062 -0.000001297 19 6 0.000000166 -0.000000564 -0.000000392 20 6 -0.000000258 0.000002084 0.000000211 21 6 0.000000216 -0.000001979 0.000003441 22 6 0.000000389 -0.000002571 -0.000001652 23 6 -0.000000092 0.000000880 -0.000000077 24 6 0.000000098 -0.000000316 -0.000001095 25 6 -0.000000315 0.000000244 0.000004678 26 6 0.000000301 -0.000001112 -0.000001170 27 6 -0.000000085 0.000001260 -0.000000763 28 6 0.000000129 -0.000000387 -0.000001024 29 6 -0.000000109 0.000001970 -0.000000386 30 6 -0.000000075 0.000001138 -0.000000513 31 6 -0.000000347 0.000001831 -0.000000201 32 1 0.000000303 -0.000001278 -0.000002009 33 1 0.000000060 -0.000001402 0.000001339 34 1 0.000000267 -0.000002352 0.000000765 35 1 -0.000000096 0.000001916 -0.000002267 36 1 0.000000000 0.000001431 -0.000002691 37 1 0.000000145 0.000000669 -0.000003811 38 1 -0.000000240 0.000001392 0.000001643 39 1 -0.000000370 0.000002665 0.000000601 40 1 0.000000208 -0.000001484 -0.000000756 41 1 -0.000000428 0.000003201 0.000000482 42 1 0.000000157 -0.000002899 0.000003167 43 1 0.000000523 -0.000003464 -0.000001845 44 1 -0.000000460 0.000001040 0.000005626 45 1 0.000000369 -0.000002326 -0.000001458 46 1 -0.000000209 0.000001861 -0.000000622 47 1 0.000000148 -0.000001058 -0.000001007 48 1 -0.000000383 0.000003156 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005626 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 0.000000152 RMS 0.000000034 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 56 DE= -4.46D-11 DEPred=-4.35D-12 R= 1.03D+01 Trust test= 1.03D+01 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00033 0.00184 0.00272 0.00379 0.00469 Eigenvalues --- 0.00561 0.01006 0.01243 0.01417 0.01513 Eigenvalues --- 0.01811 0.01924 0.01958 0.02063 0.02073 Eigenvalues --- 0.02137 0.02153 0.02165 0.02170 0.02192 Eigenvalues --- 0.02194 0.02207 0.02216 0.02220 0.02238 Eigenvalues --- 0.02249 0.02269 0.02277 0.02292 0.02483 Eigenvalues --- 0.02522 0.02615 0.02915 0.03909 0.04699 Eigenvalues --- 0.04865 0.04957 0.05528 0.05609 0.05682 Eigenvalues --- 0.05702 0.05908 0.06405 0.06614 0.07191 Eigenvalues --- 0.07473 0.08204 0.08969 0.09341 0.12342 Eigenvalues --- 0.13953 0.14790 0.15095 0.15972 0.15995 Eigenvalues --- 0.16000 0.16003 0.16009 0.16021 0.16025 Eigenvalues --- 0.16040 0.16111 0.16612 0.16786 0.17336 Eigenvalues --- 0.17805 0.18642 0.19913 0.21009 0.21987 Eigenvalues --- 0.22522 0.22780 0.23309 0.23752 0.24155 Eigenvalues --- 0.24372 0.24575 0.24771 0.24986 0.25039 Eigenvalues --- 0.25164 0.25744 0.25955 0.26727 0.27622 Eigenvalues --- 0.28365 0.29177 0.29473 0.30689 0.31932 Eigenvalues --- 0.32151 0.32946 0.33795 0.34451 0.34485 Eigenvalues --- 0.34539 0.34598 0.34791 0.35166 0.35361 Eigenvalues --- 0.35411 0.35429 0.35462 0.35522 0.35574 Eigenvalues --- 0.35624 0.35681 0.35935 0.36074 0.36286 Eigenvalues --- 0.37335 0.41384 0.42021 0.42694 0.42954 Eigenvalues --- 0.43259 0.44237 0.45288 0.46195 0.46409 Eigenvalues --- 0.46840 0.46999 0.47593 0.47707 0.48232 Eigenvalues --- 0.48860 0.49587 0.50937 0.52083 0.53446 Eigenvalues --- 0.53632 0.54946 0.56792 0.57492 0.61588 Eigenvalues --- 0.63057 0.65920 1.27487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-8.40791026D-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: 0.73472 0.26528 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65393 R6 1.84544 -0.00000 -0.00000 0.00000 0.00000 1.84544 R7 2.55028 -0.00000 -0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 0.00000 2.45361 R11 2.60126 0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 -0.00000 -0.00000 2.61654 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 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3.14041 -0.00000 -0.00000 -0.00000 -0.00000 3.14041 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14125 0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 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 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.705063D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701791 2.561322 2 9 0 -3.564247 -1.135634 1.728435 3 9 0 -6.998805 -1.092802 -1.443545 4 8 0 -0.864748 0.296256 -1.249968 5 7 0 -2.135503 2.031957 0.742216 6 7 0 1.550921 -1.020047 0.227152 7 7 0 -1.833445 2.739971 -0.366283 8 7 0 -3.515225 3.729891 0.759023 9 7 0 8.659172 0.912020 -1.677946 10 6 0 -1.554878 -0.207063 -0.135188 11 6 0 -0.884132 -1.560270 0.255168 12 6 0 -1.433961 0.798783 1.032352 13 6 0 -3.029924 -0.450655 -0.476125 14 6 0 -0.801614 -2.504724 -0.945148 15 6 0 0.479663 -1.381932 0.865328 16 6 0 -3.962319 -0.898748 0.460014 17 6 0 -3.507816 -0.232471 -1.769783 18 6 0 2.650894 -0.965768 1.052950 19 6 0 -5.297010 -1.122068 0.166947 20 6 0 -4.838944 -0.442712 -2.115104 21 6 0 -3.139734 2.632619 1.396864 22 6 0 2.402111 -1.304635 2.359961 23 6 0 -5.712466 -0.884499 -1.134366 24 6 0 3.947691 -0.566703 0.488195 25 6 0 -2.690716 3.745939 -0.313059 26 6 0 5.110929 -0.519247 1.271021 27 6 0 4.033259 -0.222297 -0.868516 28 6 0 6.322950 -0.139999 0.719948 29 6 0 5.240422 0.158475 -1.431400 30 6 0 6.394696 0.201839 -0.638250 31 6 0 7.643004 0.593356 -1.211436 32 1 0 -1.525471 -2.012164 1.018097 33 1 0 -0.376768 1.029775 1.186545 34 1 0 -1.850120 0.392429 1.954131 35 1 0 -0.146600 -2.087163 -1.711232 36 1 0 -1.792587 -2.665251 -1.377397 37 1 0 -0.401463 -3.472672 -0.632646 38 1 0 -1.066343 1.250148 -1.305919 39 1 0 -2.801648 0.104998 -2.520019 40 1 0 -5.984066 -1.468813 0.929550 41 1 0 -5.197504 -0.270221 -3.123569 42 1 0 -3.552442 2.246664 2.318665 43 1 0 3.084734 -1.344381 3.196731 44 1 0 -2.712083 4.513913 -1.074194 45 1 0 5.076452 -0.781716 2.323126 46 1 0 3.134848 -0.257701 -1.474180 47 1 0 7.216284 -0.107184 1.334325 48 1 0 5.295579 0.423117 -2.482019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430788 0.000000 3 F 8.744292 4.675413 0.000000 4 O 4.596452 4.267141 6.292346 0.000000 5 N 5.057612 3.612142 6.180079 2.931941 0.000000 6 N 2.560016 5.332180 8.711735 3.122497 4.813496 7 N 5.914156 4.733268 6.521624 2.773269 1.349552 8 N 7.137819 4.961401 6.343895 4.780265 2.187897 9 N 9.346089 12.853338 15.787543 9.553396 11.119194 10 C 3.849736 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087693 6.363440 2.390083 3.835002 12 C 3.655515 2.960510 6.377746 2.405311 1.448123 13 C 5.008349 2.369553 4.135248 2.417581 2.906493 14 C 3.917820 4.081004 6.375508 2.818225 5.020751 15 C 1.747025 4.142321 7.832112 3.016327 4.302196 16 C 5.222232 1.350359 3.589072 3.734572 3.464957 17 C 6.249098 3.613366 3.610208 2.745099 3.649797 18 C 2.535378 6.254047 9.968215 4.388151 5.656192 19 C 6.530110 2.332573 2.343213 4.864590 4.502658 20 C 7.395736 4.108258 2.353425 4.133856 4.647241 21 C 5.939490 3.806557 6.069523 4.199985 1.340835 22 C 1.710515 6.002067 10.143410 5.125115 5.860025 23 C 7.489787 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634859 11.128080 5.188976 6.619880 25 C 7.055655 5.362882 6.576552 4.014010 2.087965 26 C 4.698511 8.709066 12.423506 6.536753 7.700588 27 C 4.972798 8.080868 11.081284 4.940128 6.762377 28 C 6.072994 9.988242 13.529881 7.465513 8.732887 29 C 6.289768 9.443594 12.303029 6.109419 7.914469 30 C 6.761451 10.323303 13.480002 7.285783 8.832855 31 C 8.185782 11.714723 14.740407 8.513025 10.074996 32 H 2.767353 2.330127 6.071432 3.302950 4.099167 33 H 3.259195 3.891357 7.434654 2.590902 2.072425 34 H 3.393822 2.307411 6.345004 3.353574 2.058697 35 H 4.382710 4.941359 6.929151 2.531637 5.190597 36 H 4.786378 3.889048 5.438903 3.106066 5.164699 37 H 3.829442 4.586899 7.060188 3.847146 5.932797 38 H 5.193329 4.597693 6.379848 0.976566 2.439096 39 H 6.457767 4.491111 4.495514 2.324046 3.846959 40 H 6.933419 2.569971 2.608191 5.837224 5.205951 41 H 8.351464 5.192148 2.596884 4.754371 5.442440 42 H 5.845092 3.433432 6.097842 4.874724 2.130494 43 H 2.445364 6.812372 11.102848 6.169541 6.683950 44 H 7.990114 6.363827 7.067366 4.607839 3.129200 45 H 4.429054 8.668367 12.652921 7.016187 7.901160 46 H 4.904635 7.476990 10.168050 4.043996 6.158859 47 H 6.771539 10.836645 14.517464 8.493787 9.611579 48 H 7.113903 9.932479 12.430942 6.283603 8.258635 6 7 8 9 10 6 N 0.000000 7 N 5.093509 0.000000 8 N 6.964958 2.252696 0.000000 9 N 7.608517 10.731118 12.731660 0.000000 10 C 3.230823 2.969177 4.488004 10.390345 0.000000 11 C 2.494415 4.447411 5.929782 10.046084 1.559950 12 C 3.586922 2.425691 3.605241 10.451310 1.545800 13 C 4.669362 3.409357 4.386122 11.829464 1.533406 14 C 3.018770 5.376485 7.009873 10.085515 2.550037 15 C 1.298392 4.884405 6.488541 8.867629 2.553567 16 C 5.519489 4.295945 4.659785 12.928720 2.574581 17 C 5.495347 3.689003 4.700556 12.221043 2.546864 18 C 1.376529 5.987989 7.756071 6.861727 4.435744 19 C 6.848955 5.214974 5.202577 14.223789 3.864204 20 C 6.830069 4.713901 5.236740 13.572971 3.841964 21 C 6.059079 2.196953 1.323571 12.313778 3.594822 22 C 2.313956 6.459967 7.932486 7.769754 4.805018 23 C 7.391136 5.364097 5.450264 14.493686 4.329297 24 C 2.453196 6.714592 8.615636 5.392295 5.549433 25 C 6.402963 1.322769 1.352565 11.777690 4.116794 26 C 3.743545 7.843953 9.629530 4.830628 6.819668 27 C 2.828232 6.591318 8.674576 4.831245 5.636069 28 C 4.877458 8.717850 10.572004 3.509213 7.924388 29 C 4.213328 7.605142 9.706406 3.509482 6.927474 30 C 5.069920 8.615009 10.611600 2.590980 7.975964 31 C 6.464216 9.753222 11.756983 1.162659 9.295161 32 H 3.327773 4.959248 6.082552 10.933731 2.142270 33 H 2.972910 2.730925 4.162129 9.479842 2.159789 34 H 4.067508 3.300840 3.916569 11.131360 2.193584 35 H 2.788843 5.287302 7.161558 9.302571 2.828770 36 H 4.057132 5.499131 6.959138 11.051085 2.764467 37 H 3.250603 6.381101 7.969264 10.119945 3.498861 38 H 3.788688 1.921181 4.050943 9.738500 1.932031 39 H 5.268541 3.538231 4.939753 11.520016 2.709102 40 H 7.580948 6.051504 5.757671 15.062929 4.726879 41 H 7.571710 5.289685 5.822841 13.981952 4.712020 42 H 6.410160 3.226026 2.152633 12.918116 4.004052 43 H 3.358003 7.318845 8.674683 7.741330 5.824189 44 H 7.105731 2.102383 2.149514 11.943350 4.950603 45 H 4.108440 8.208646 9.829442 5.631448 7.095637 46 H 2.446329 5.907402 8.069173 5.650481 4.877396 47 H 5.844271 9.638255 11.411372 3.492060 8.893972 48 H 4.841983 7.788911 9.953360 3.492752 7.268666 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066684 0.000000 15 C 1.504672 2.906092 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813620 4.486530 17 C 3.570321 3.635426 1.396258 3.628593 4.915797 18 C 3.672370 4.449730 5.905515 4.275582 2.218702 19 C 4.435459 4.400198 2.450309 4.832916 5.824536 20 C 4.744224 4.800177 2.441080 4.681957 6.168686 21 C 4.896072 2.530906 3.609255 6.110984 5.431315 22 C 3.910869 4.571910 6.187057 4.756871 2.436332 23 C 5.069544 5.082687 2.795985 5.174688 6.526000 24 C 4.938420 5.578784 7.044890 5.326002 3.582464 25 C 5.634046 3.474952 4.213437 6.560414 6.142879 26 C 6.168991 6.680550 8.326507 6.619040 4.728365 27 C 5.218579 5.877618 7.077758 5.347087 4.120560 28 C 7.360382 7.819755 9.434158 7.689205 5.975578 29 C 6.580939 7.143350 8.347587 6.620821 5.505692 30 C 7.542186 8.027149 9.448571 7.694579 6.305291 31 C 8.916338 9.352437 10.749048 8.998922 7.715450 32 H 1.094343 2.812472 2.633323 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149373 2.579338 34 H 2.762723 1.089948 2.829994 4.230683 3.124378 35 H 2.165248 4.184882 3.537967 1.091002 2.743760 36 H 2.170609 4.234977 2.692161 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781442 3.745970 39 H 3.761867 3.869269 2.130343 3.645683 4.943534 40 H 5.145142 5.084881 3.426299 5.607621 6.464632 41 H 5.628966 5.707775 3.426356 5.390952 7.026907 42 H 5.086320 2.870353 3.919107 6.387114 5.615761 43 H 4.944826 5.449431 7.188718 5.797005 3.496177 44 H 6.481073 4.457951 5.010553 7.275151 6.979254 45 H 6.356977 6.822723 8.582466 6.942768 4.859620 46 H 4.565033 5.317224 6.248020 4.563411 3.713112 47 H 8.300168 8.702799 10.410595 8.673574 6.872191 48 H 7.043781 7.601226 8.608199 6.936137 6.136447 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640080 6.814342 0.000000 19 C 1.384615 2.782718 7.998663 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744981 4.286243 6.826276 4.501578 4.967785 22 C 6.654361 7.289140 1.372954 8.007441 8.555816 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917026 7.797099 1.469654 9.266937 9.165014 25 C 4.877267 4.314794 7.252514 5.542622 5.040540 26 C 9.117324 9.143932 2.509723 10.483681 10.510550 27 C 8.133379 7.594748 2.481071 9.430572 8.962061 28 C 10.316493 10.141561 3.778462 11.674491 11.520287 29 C 9.454397 8.763505 3.760529 10.734616 10.120400 30 C 10.473073 9.976409 4.270775 11.793942 11.348621 31 C 11.819630 11.195291 5.699077 13.125799 12.557431 32 H 2.736674 3.856070 4.305599 3.967522 4.822782 33 H 4.135604 4.487382 3.628605 5.466149 5.742831 34 H 2.891524 4.123832 4.787060 4.167587 5.117538 35 H 4.548226 3.839412 4.089524 5.566479 4.988529 36 H 3.347290 3.002397 5.342224 4.128848 3.842418 37 H 4.527548 4.630487 4.294495 5.489177 5.574009 38 H 4.015340 2.893807 4.928732 5.069052 4.213439 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650481 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400446 1.084121 42 H 3.676438 4.781580 7.099517 4.361394 5.342858 43 H 7.572924 8.328525 2.219766 8.915305 9.581924 44 H 5.763140 4.862633 7.956957 6.323492 5.493192 45 H 9.229532 9.525924 2.744185 10.600644 10.868665 46 H 7.383890 6.649286 2.668699 8.633461 8.001647 47 H 11.240648 11.165013 4.653937 12.608540 12.543511 48 H 9.803651 8.856458 4.628107 11.027582 10.178057 21 22 23 24 25 21 C 0.000000 22 C 6.865972 0.000000 23 C 5.039463 8.844953 0.000000 24 C 7.828980 2.537099 9.800628 0.000000 25 C 2.089243 7.654425 5.589854 7.956716 0.000000 26 C 8.833094 3.023296 11.093474 1.402923 9.031433 27 C 8.045764 3.775601 9.771813 1.402355 7.827340 28 C 9.883725 4.406699 12.200163 2.424385 9.869842 29 C 9.184089 4.956927 11.006443 2.425259 8.776305 30 C 10.047673 5.215312 12.165921 2.801316 9.757618 31 C 11.279596 6.619986 13.437209 4.229636 10.841201 32 H 4.931868 4.210356 4.841038 5.685566 6.023747 33 H 3.201144 3.814256 6.125417 4.662336 3.870493 34 H 2.644258 4.596324 5.107551 6.056691 4.134341 35 H 6.394956 4.866507 5.723464 4.890040 6.515558 36 H 6.130151 5.780538 4.312260 6.390237 6.560701 37 H 6.992253 4.638545 5.929343 5.349399 7.579654 38 H 3.676305 5.656480 5.115917 5.626750 3.139002 39 H 4.673878 7.271889 3.372240 7.419845 4.259041 40 H 5.013018 8.508878 2.162160 9.982404 6.291571 41 H 5.752843 9.428322 2.144633 9.837038 5.505678 42 H 1.081205 6.933264 5.137441 8.216912 3.149026 43 H 7.602635 1.080619 9.816345 2.947142 8.460840 44 H 3.135009 8.473719 6.176469 8.520933 1.081465 45 H 8.945466 2.725234 11.329852 2.165018 9.368993 46 H 7.481124 4.041486 8.875996 2.146418 7.163416 47 H 10.712495 5.065776 13.185266 3.407462 10.756816 48 H 9.543697 5.899327 11.167054 3.408624 8.917760 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136971 8.074132 7.515918 8.388942 33 H 5.702756 5.023872 6.817060 6.258245 7.061734 34 H 7.053651 6.554339 8.282859 7.860810 8.644868 35 H 6.244502 4.653935 7.180331 5.843048 7.012801 36 H 7.699220 6.337781 8.754296 7.578890 8.706214 37 H 6.537058 5.503392 7.625873 6.756782 7.725920 38 H 6.923155 5.325913 7.787059 6.401779 7.563850 39 H 8.796052 7.039214 9.685850 8.115592 9.387394 40 H 11.140790 10.253469 12.380320 11.584960 12.588996 41 H 11.208846 9.502343 12.145387 10.582888 11.865022 42 H 9.154334 8.590503 10.284718 9.784579 10.576872 43 H 2.914562 4.322615 4.251003 5.322139 5.296577 44 H 9.593344 8.244612 10.320352 9.074127 10.085507 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381977 3.255962 0.000000 34 H 10.009025 2.600697 1.779371 0.000000 35 H 8.253055 3.058782 4.262088 4.741861 0.000000 36 H 9.983810 2.497252 4.715035 4.522366 1.776206 37 H 9.032222 2.474152 4.856139 4.871244 1.774243 38 H 8.734588 4.031691 2.595469 3.460912 3.485377 39 H 10.537630 4.316163 4.524806 4.583234 3.536805 40 H 13.947524 4.492454 6.144166 4.647957 6.436777 41 H 13.010790 5.802722 6.595950 6.117770 5.550460 42 H 11.854665 4.892618 3.584330 2.543418 6.828023 43 H 6.630580 5.142604 4.653973 5.377113 5.922951 44 H 11.073276 6.955244 4.764856 5.186556 7.110677 45 H 4.579426 6.841235 5.857553 7.035067 6.727593 46 H 4.595303 5.568497 4.590043 6.084889 3.764442 47 H 2.674648 8.952499 7.679125 9.101288 8.210225 48 H 2.674653 8.044137 6.782472 8.410789 6.042593 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.982824 4.816678 0.000000 39 H 3.161971 4.703486 2.407631 0.000000 40 H 4.931730 6.133625 6.047650 4.950171 0.000000 41 H 4.514281 6.281910 4.762547 2.499037 4.299195 42 H 6.394128 7.165871 4.506811 5.344463 4.652656 43 H 6.815836 5.598868 6.651082 8.332552 9.348729 44 H 7.244156 8.325831 3.662557 4.640793 7.107311 45 H 8.026536 6.781252 7.418380 9.290143 11.169119 46 H 5.485005 4.852804 4.466757 6.038817 9.507855 47 H 9.749713 8.557193 8.798588 10.735918 13.276563 48 H 7.810270 7.145183 6.522365 8.103563 11.935183 41 42 43 44 45 41 H 0.000000 42 H 6.217623 0.000000 43 H 10.473561 7.597284 0.000000 44 H 5.767598 4.166306 9.282430 0.000000 45 H 11.639685 9.144885 2.246490 10.012330 0.000000 46 H 8.494040 8.085627 4.795914 7.557439 4.296970 47 H 13.190964 11.066842 4.697757 11.212849 2.451857 48 H 10.535516 10.230316 6.345084 9.101607 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760233 0.0623326 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4220753708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2296 1782. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1628 992. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 1 cycles NFock= 1 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 0.000000456 -0.000002856 -0.000001928 2 9 0.000000301 -0.000002236 -0.000000706 3 9 -0.000000130 0.000001141 -0.000000198 4 8 -0.000000193 0.000001361 0.000000556 5 7 -0.000000036 -0.000000999 0.000002714 6 7 0.000000101 -0.000000248 -0.000001296 7 7 -0.000000176 0.000000328 0.000003553 8 7 -0.000000198 -0.000001147 0.000004799 9 7 -0.000000258 0.000002438 -0.000000060 10 6 -0.000000017 0.000000026 0.000000098 11 6 0.000000138 -0.000000372 -0.000001547 12 6 0.000000078 -0.000001269 0.000001210 13 6 -0.000000050 0.000000325 0.000000012 14 6 0.000000034 0.000001004 -0.000002639 15 6 0.000000203 -0.000000965 -0.000001531 16 6 0.000000126 -0.000000799 -0.000000391 17 6 -0.000000218 0.000001773 0.000000344 18 6 0.000000206 -0.000001045 -0.000001345 19 6 0.000000106 -0.000000578 -0.000000450 20 6 -0.000000264 0.000002071 0.000000253 21 6 0.000000008 -0.000001890 0.000003515 22 6 0.000000395 -0.000002531 -0.000001702 23 6 -0.000000094 0.000000893 -0.000000103 24 6 0.000000086 -0.000000305 -0.000001083 25 6 -0.000000299 0.000000168 0.000004766 26 6 0.000000243 -0.000001155 -0.000001183 27 6 -0.000000109 0.000001297 -0.000000713 28 6 0.000000130 -0.000000445 -0.000001002 29 6 -0.000000156 0.000001996 -0.000000384 30 6 -0.000000054 0.000001143 -0.000000546 31 6 -0.000000348 0.000001859 -0.000000189 32 1 0.000000277 -0.000001286 -0.000001988 33 1 0.000000082 -0.000001401 0.000001337 34 1 0.000000242 -0.000002376 0.000000798 35 1 -0.000000098 0.000001924 -0.000002258 36 1 -0.000000013 0.000001428 -0.000002691 37 1 0.000000145 0.000000673 -0.000003804 38 1 -0.000000269 0.000001393 0.000001686 39 1 -0.000000357 0.000002676 0.000000606 40 1 0.000000221 -0.000001489 -0.000000756 41 1 -0.000000413 0.000003198 0.000000504 42 1 0.000000147 -0.000002917 0.000003160 43 1 0.000000522 -0.000003455 -0.000001846 44 1 -0.000000449 0.000001022 0.000005640 45 1 0.000000365 -0.000002356 -0.000001474 46 1 -0.000000201 0.000001896 -0.000000608 47 1 0.000000171 -0.000001094 -0.000001006 48 1 -0.000000386 0.000003180 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005640 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 0.000000263 RMS 0.000000058 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 57 Trust test= 0.00D+00 RLast= 6.64D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00146 0.00342 0.00362 0.00474 Eigenvalues --- 0.00553 0.00994 0.01216 0.01431 0.01520 Eigenvalues --- 0.01804 0.01920 0.01942 0.02067 0.02073 Eigenvalues --- 0.02138 0.02152 0.02162 0.02171 0.02189 Eigenvalues --- 0.02199 0.02207 0.02216 0.02226 0.02239 Eigenvalues --- 0.02247 0.02269 0.02277 0.02289 0.02480 Eigenvalues --- 0.02522 0.02592 0.02877 0.03910 0.04724 Eigenvalues --- 0.04868 0.04963 0.05536 0.05603 0.05667 Eigenvalues --- 0.05717 0.05920 0.06455 0.06597 0.07121 Eigenvalues --- 0.07498 0.08116 0.08944 0.09333 0.12266 Eigenvalues --- 0.13590 0.14175 0.15094 0.15973 0.15995 Eigenvalues --- 0.15998 0.16002 0.16008 0.16015 0.16023 Eigenvalues --- 0.16034 0.16118 0.16616 0.16731 0.17038 Eigenvalues --- 0.17934 0.18686 0.19182 0.21419 0.21969 Eigenvalues --- 0.22523 0.22708 0.23245 0.23656 0.24201 Eigenvalues --- 0.24355 0.24588 0.24856 0.24987 0.25059 Eigenvalues --- 0.25095 0.25790 0.25982 0.26667 0.27714 Eigenvalues --- 0.28273 0.29295 0.29689 0.30832 0.31828 Eigenvalues --- 0.32031 0.32753 0.33774 0.34450 0.34485 Eigenvalues --- 0.34539 0.34619 0.34785 0.35151 0.35300 Eigenvalues --- 0.35408 0.35440 0.35453 0.35521 0.35593 Eigenvalues --- 0.35648 0.35673 0.35909 0.36144 0.36239 Eigenvalues --- 0.37324 0.41304 0.41977 0.42560 0.43000 Eigenvalues --- 0.43254 0.44081 0.45270 0.46332 0.46373 Eigenvalues --- 0.46759 0.46904 0.47581 0.47694 0.48137 Eigenvalues --- 0.48880 0.49728 0.50389 0.51979 0.53340 Eigenvalues --- 0.53667 0.55141 0.56732 0.57526 0.61535 Eigenvalues --- 0.62904 0.65988 1.27042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-9.06460947D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19343 0.80657 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 -0.00000 0.00000 3.30140 R2 3.23241 0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 -0.00000 0.00000 -0.00000 0.00000 2.55181 R4 2.53086 0.00000 -0.00000 0.00000 -0.00000 2.53086 R5 2.65393 0.00000 -0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 0.00000 0.00000 2.60126 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50119 0.00000 -0.00000 0.00000 -0.00000 2.50119 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 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 0.00000 -0.00000 -0.00000 2.61654 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 2.62016 -0.00000 -0.00000 0.00000 0.00000 2.62016 R35 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61853 0.00000 -0.00000 0.00000 0.00000 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 2.04207 0.00000 -0.00000 0.00000 0.00000 2.04207 R40 2.65114 0.00000 -0.00000 0.00000 0.00000 2.65114 R41 2.65007 0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04367 -0.00000 -0.00000 0.00000 0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69914 -0.00000 0.00000 -0.00000 -0.00000 2.69914 A1 1.56373 -0.00000 -0.00000 0.00000 0.00000 1.56373 A2 1.86931 -0.00000 -0.00000 0.00000 0.00000 1.86931 A3 2.09774 0.00000 -0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 0.00000 0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 -0.00000 -0.00000 0.00000 0.00000 2.27378 A6 1.95565 0.00000 -0.00000 0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 -0.00000 0.00000 0.00000 1.79351 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 1.90863 -0.00000 -0.00000 0.00000 0.00000 1.90864 A14 1.92468 -0.00000 -0.00000 0.00000 -0.00000 1.92468 A15 1.94170 -0.00000 0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 0.00000 -0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 -0.00000 0.00000 0.00000 1.85529 A18 1.92038 -0.00000 0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A20 1.87278 0.00000 0.00000 0.00000 0.00000 1.87278 A21 1.94431 -0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89321 0.00000 0.00000 -0.00000 -0.00000 1.89321 A23 1.87753 0.00000 -0.00000 0.00000 0.00000 1.87753 A24 1.89622 0.00000 0.00000 0.00000 0.00000 1.89622 A25 1.94583 -0.00000 -0.00000 -0.00000 -0.00000 1.94583 A26 1.90580 -0.00000 0.00000 -0.00000 -0.00000 1.90580 A27 2.14683 -0.00000 0.00000 0.00000 0.00000 2.14683 A28 2.10647 0.00000 -0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 0.00000 0.00000 0.00000 0.00000 2.02988 A30 1.92527 0.00000 -0.00000 0.00000 0.00000 1.92527 A31 1.93063 0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 -0.00000 -0.00000 0.00000 0.00000 1.92005 A33 1.89954 0.00000 0.00000 -0.00000 0.00000 1.89954 A34 1.89642 0.00000 0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 -0.00000 0.00000 0.00000 0.00000 1.89118 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10891 0.00000 -0.00000 0.00000 0.00000 2.10891 A38 2.19141 -0.00000 -0.00000 -0.00000 -0.00000 2.19141 A39 2.08243 0.00000 0.00000 -0.00000 0.00000 2.08243 A40 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 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 2.05652 0.00000 -0.00000 -0.00000 -0.00000 2.05652 A44 2.09267 -0.00000 0.00000 0.00000 0.00000 2.09267 A45 2.00047 -0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A47 2.20524 0.00000 -0.00000 -0.00000 -0.00000 2.20524 A48 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11054 0.00000 -0.00000 0.00000 0.00000 2.11054 A50 2.12402 0.00000 0.00000 -0.00000 -0.00000 2.12402 A51 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 A52 2.12154 0.00000 -0.00000 0.00000 0.00000 2.12154 A53 2.09510 0.00000 -0.00000 -0.00000 -0.00000 2.09510 A54 1.92684 -0.00000 -0.00000 0.00000 0.00000 1.92684 A55 2.14389 0.00000 0.00000 -0.00000 -0.00000 2.14389 A56 2.21243 -0.00000 0.00000 -0.00000 -0.00000 2.21243 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A59 2.25462 0.00000 -0.00000 -0.00000 -0.00000 2.25462 A60 2.06896 0.00000 -0.00000 0.00000 0.00000 2.06896 A61 2.08481 -0.00000 -0.00000 0.00000 0.00000 2.08481 A62 2.12941 -0.00000 0.00000 -0.00000 -0.00000 2.12941 A63 2.12514 0.00000 -0.00000 -0.00000 -0.00000 2.12514 A64 2.08552 -0.00000 0.00000 0.00000 0.00000 2.08552 A65 2.07252 -0.00000 0.00000 0.00000 0.00000 2.07252 A66 2.00197 -0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12297 -0.00000 -0.00000 0.00000 0.00000 2.12297 A68 2.15824 0.00000 -0.00000 0.00000 0.00000 2.15824 A69 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A70 2.10203 0.00000 -0.00000 -0.00000 -0.00000 2.10203 A71 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A72 2.11038 -0.00000 -0.00000 -0.00000 -0.00000 2.11038 A73 2.07364 -0.00000 0.00000 0.00000 0.00000 2.07364 A74 2.09917 0.00000 -0.00000 0.00000 0.00000 2.09917 A75 2.09104 0.00000 -0.00000 -0.00000 -0.00000 2.09104 A76 2.09886 -0.00000 0.00000 0.00000 0.00000 2.09886 A77 2.09329 0.00000 -0.00000 0.00000 -0.00000 2.09329 A78 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A79 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09297 0.00000 -0.00000 0.00000 -0.00000 2.09297 A81 2.09270 0.00000 -0.00000 0.00000 0.00000 2.09270 A82 2.09460 0.00000 0.00000 -0.00000 -0.00000 2.09460 A83 2.09588 -0.00000 0.00000 -0.00000 -0.00000 2.09588 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00702 -0.00000 -0.00000 0.00000 0.00000 0.00702 D2 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D3 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14061 0.00000 -0.00000 0.00000 0.00000 3.14061 D5 -2.81044 -0.00000 0.00000 0.00000 0.00000 -2.81044 D6 -0.73040 0.00000 0.00000 0.00000 0.00000 -0.73040 D7 1.39089 0.00000 0.00000 0.00000 0.00000 1.39089 D8 3.10531 -0.00000 -0.00000 0.00000 0.00000 3.10532 D9 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D10 -0.98487 -0.00000 -0.00000 -0.00000 -0.00000 -0.98487 D11 1.10143 -0.00000 -0.00000 -0.00000 -0.00000 1.10143 D12 -3.12233 -0.00000 -0.00000 -0.00000 -0.00000 -3.12233 D13 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11174 D14 -2.08515 -0.00000 -0.00000 0.00000 -0.00000 -2.08515 D15 -0.02572 -0.00000 -0.00000 -0.00000 -0.00000 -0.02572 D16 -0.00529 0.00000 -0.00000 0.00000 0.00000 -0.00529 D17 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D18 -3.10565 0.00000 0.00000 -0.00000 -0.00000 -3.10565 D19 0.04334 0.00000 0.00000 -0.00000 -0.00000 0.04334 D20 -0.00805 0.00000 0.00000 0.00000 0.00000 -0.00805 D21 -3.12406 0.00000 -0.00000 0.00000 0.00000 -3.12406 D22 0.00504 -0.00000 -0.00000 -0.00000 -0.00000 0.00504 D23 -3.13749 -0.00000 -0.00000 -0.00000 -0.00000 -3.13749 D24 0.00514 -0.00000 -0.00000 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-3.13861 D78 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 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 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D86 3.13871 -0.00000 0.00000 -0.00000 -0.00000 3.13871 D87 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D88 -0.00187 0.00000 0.00000 0.00000 0.00000 -0.00187 D89 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11781 D90 0.02404 0.00000 0.00000 -0.00000 0.00000 0.02404 D91 0.02273 0.00000 0.00000 -0.00000 0.00000 0.02273 D92 -3.11860 0.00000 0.00000 -0.00000 0.00000 -3.11860 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 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 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 3.13805 -0.00000 -0.00000 0.00000 0.00000 3.13805 D101 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D102 0.00216 -0.00000 0.00000 -0.00000 -0.00000 0.00215 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D105 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D106 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D107 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D108 -3.14060 0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D109 -0.00038 0.00000 -0.00000 0.00000 -0.00000 -0.00038 D110 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D111 3.13963 -0.00000 -0.00000 -0.00000 -0.00000 3.13963 D112 -0.00113 -0.00000 -0.00000 0.00000 -0.00000 -0.00113 D113 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D114 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 0.00000 -0.00000 0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 0.00000 -0.00000 3.14097 D120 -0.00049 0.00000 -0.00000 0.00000 0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 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 0.000014 0.000004 NO Predicted change in Energy=-7.278312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701766 2.561327 2 9 0 -3.564251 -1.135645 1.728430 3 9 0 -6.998798 -1.092814 -1.443562 4 8 0 -0.864747 0.296267 -1.249959 5 7 0 -2.135517 2.031958 0.742225 6 7 0 1.550923 -1.020043 0.227152 7 7 0 -1.833455 2.739977 -0.366269 8 7 0 -3.515245 3.729887 0.759032 9 7 0 8.659182 0.911985 -1.677960 10 6 0 -1.554880 -0.207057 -0.135183 11 6 0 -0.884130 -1.560263 0.255171 12 6 0 -1.433971 0.798786 1.032361 13 6 0 -3.029923 -0.450654 -0.476125 14 6 0 -0.801609 -2.504715 -0.945146 15 6 0 0.479665 -1.381922 0.865331 16 6 0 -3.962320 -0.898755 0.460008 17 6 0 -3.507812 -0.232467 -1.769784 18 6 0 2.650897 -0.965758 1.052951 19 6 0 -5.297009 -1.122079 0.166936 20 6 0 -4.838938 -0.442711 -2.115111 21 6 0 -3.139753 2.632614 1.396871 22 6 0 2.402113 -1.304615 2.359964 23 6 0 -5.712461 -0.884507 -1.134378 24 6 0 3.947694 -0.566701 0.488192 25 6 0 -2.690730 3.745942 -0.313045 26 6 0 5.110933 -0.519244 1.271019 27 6 0 4.033264 -0.222305 -0.868521 28 6 0 6.322955 -0.140005 0.719943 29 6 0 5.240429 0.158458 -1.431407 30 6 0 6.394703 0.201823 -0.638258 31 6 0 7.643013 0.593329 -1.211447 32 1 0 -1.525467 -2.012160 1.018100 33 1 0 -0.376780 1.029781 1.186559 34 1 0 -1.850132 0.392428 1.954136 35 1 0 -0.146596 -2.087151 -1.711230 36 1 0 -1.792582 -2.665244 -1.377395 37 1 0 -0.401454 -3.472662 -0.632645 38 1 0 -1.066345 1.250159 -1.305908 39 1 0 -2.801642 0.105009 -2.520016 40 1 0 -5.984066 -1.468831 0.929535 41 1 0 -5.197495 -0.270218 -3.123576 42 1 0 -3.552465 2.246654 2.318668 43 1 0 3.084736 -1.344354 3.196735 44 1 0 -2.712096 4.513919 -1.074178 45 1 0 5.076454 -0.781705 2.323125 46 1 0 3.134853 -0.257711 -1.474185 47 1 0 7.216290 -0.107189 1.334319 48 1 0 5.295587 0.423091 -2.482029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430791 0.000000 3 F 8.744296 4.675412 0.000000 4 O 4.596444 4.267141 6.292345 0.000000 5 N 5.057602 3.612144 6.180079 2.931941 0.000000 6 N 2.560016 5.332186 8.711735 3.122498 4.813507 7 N 5.914144 4.733271 6.521627 2.773269 1.349552 8 N 7.137809 4.961404 6.343895 4.780264 2.187897 9 N 9.346088 12.853350 15.787543 9.553404 11.119225 10 C 3.849731 2.893596 5.668569 1.404402 2.473899 11 C 2.830306 3.087692 6.363441 2.390083 3.835002 12 C 3.655506 2.960511 6.377746 2.405311 1.448123 13 C 5.008348 2.369553 4.135248 2.417581 2.906493 14 C 3.917824 4.080999 6.375503 2.818226 5.020751 15 C 1.747025 4.142324 7.832112 3.016324 4.302198 16 C 5.222234 1.350359 3.589072 3.734572 3.464958 17 C 6.249096 3.613366 3.610208 2.745099 3.649796 18 C 2.535378 6.254054 9.968216 4.388149 5.656201 19 C 6.530114 2.332573 2.343213 4.864590 4.502659 20 C 7.395736 4.108258 2.353425 4.133856 4.647240 21 C 5.939482 3.806560 6.069522 4.199985 1.340835 22 C 1.710515 6.002073 10.143412 5.125109 5.860024 23 C 7.489790 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634868 11.128080 5.188977 6.619896 25 C 7.055644 5.362886 6.576555 4.014010 2.087965 26 C 4.698510 8.709075 12.423507 6.536753 7.700603 27 C 4.972799 8.080877 11.081284 4.940134 6.762400 28 C 6.072993 9.988252 13.529882 7.465515 8.732907 29 C 6.289768 9.443604 12.303029 6.109427 7.914497 30 C 6.761450 10.323313 13.480003 7.285789 8.832880 31 C 8.185782 11.714734 14.740407 8.513032 10.075025 32 H 2.767354 2.330126 6.071436 3.302950 4.099166 33 H 3.259182 3.891358 7.434654 2.590902 2.072425 34 H 3.393816 2.307413 6.345003 3.353573 2.058697 35 H 4.382713 4.941355 6.929143 2.531639 5.190598 36 H 4.786382 3.889040 5.438897 3.106069 5.164698 37 H 3.829451 4.586895 7.060185 3.847147 5.932797 38 H 5.193319 4.597695 6.379849 0.976566 2.439096 39 H 6.457764 4.491111 4.495515 2.324045 3.846957 40 H 6.933423 2.569971 2.608191 5.837224 5.205952 41 H 8.351464 5.192149 2.596884 4.754371 5.442439 42 H 5.845087 3.433433 6.097839 4.874723 2.130494 43 H 2.445365 6.812379 11.102851 6.169534 6.683947 44 H 7.990101 6.363831 7.067369 4.607839 3.129200 45 H 4.429053 8.668375 12.652922 7.016183 7.901169 46 H 4.904635 7.476998 10.168049 4.044004 6.158884 47 H 6.771538 10.836656 14.517466 8.493788 9.611598 48 H 7.113904 9.932490 12.430941 6.283614 8.258667 6 7 8 9 10 6 N 0.000000 7 N 5.093517 0.000000 8 N 6.964969 2.252696 0.000000 9 N 7.608517 10.731148 12.731700 0.000000 10 C 3.230827 2.969178 4.488004 10.390355 0.000000 11 C 2.494415 4.447411 5.929783 10.046084 1.559951 12 C 3.586933 2.425691 3.605241 10.451334 1.545800 13 C 4.669364 3.409359 4.386122 11.829471 1.533406 14 C 3.018765 5.376486 7.009872 10.085506 2.550037 15 C 1.298392 4.884405 6.488543 8.867629 2.553567 16 C 5.519492 4.295948 4.659787 12.928728 2.574581 17 C 5.495347 3.689004 4.700555 12.221045 2.546863 18 C 1.376529 5.987994 7.756080 6.861727 4.435746 19 C 6.848957 5.214977 5.202579 14.223794 3.864204 20 C 6.830068 4.713902 5.236739 13.572971 3.841964 21 C 6.059091 2.196953 1.323571 12.313814 3.594822 22 C 2.313956 6.459962 7.932485 7.769753 4.805016 23 C 7.391136 5.364099 5.450265 14.493688 4.329297 24 C 2.453196 6.714605 8.615653 5.392295 5.549438 25 C 6.402972 1.322769 1.352565 11.777725 4.116794 26 C 3.743545 7.843963 9.629548 4.830628 6.819672 27 C 2.828232 6.591340 8.674603 4.831245 5.636077 28 C 4.877458 8.717866 10.572028 3.509213 7.924394 29 C 4.213329 7.605170 9.706439 3.509482 6.927483 30 C 5.069920 8.615033 10.611631 2.590980 7.975972 31 C 6.464216 9.753250 11.757019 1.162659 9.295170 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972924 2.730924 4.162128 9.479871 2.159789 34 H 4.067520 3.300840 3.916569 11.131385 2.193584 35 H 2.788838 5.287303 7.161558 9.302562 2.828770 36 H 4.057128 5.499133 6.959137 11.051076 2.764467 37 H 3.250595 6.381102 7.969263 10.119928 3.498861 38 H 3.788691 1.921181 4.050943 9.738514 1.932031 39 H 5.268539 3.538230 4.939749 11.520016 2.709102 40 H 7.580951 6.051507 5.757674 15.062936 4.726879 41 H 7.571708 5.289686 5.822838 13.981949 4.712020 42 H 6.410173 3.226026 2.152633 12.918154 4.004051 43 H 3.358003 7.318836 8.674680 7.741329 5.824187 44 H 7.105739 2.102383 2.149514 11.943385 4.950604 45 H 4.108440 8.208650 9.829453 5.631448 7.095638 46 H 2.446330 5.907427 8.069200 5.650480 4.877406 47 H 5.844271 9.638270 11.411395 3.492060 8.893977 48 H 4.841984 7.788944 9.953398 3.492752 7.268678 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901735 3.066682 0.000000 15 C 1.504671 2.906094 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813616 4.486532 17 C 3.570321 3.635425 1.396258 3.628592 4.915796 18 C 3.672370 4.449739 5.905516 4.275579 2.218702 19 C 4.435459 4.400198 2.450309 4.832911 5.824537 20 C 4.744224 4.800176 2.441080 4.681955 6.168686 21 C 4.896073 2.530906 3.609254 6.110983 5.431318 22 C 3.910870 4.571910 6.187057 4.756872 2.436332 23 C 5.069544 5.082687 2.795985 5.174684 6.526000 24 C 4.938419 5.578798 7.044894 5.325997 3.582464 25 C 5.634046 3.474952 4.213438 6.560415 6.142879 26 C 6.168990 6.680563 8.326509 6.619036 4.728365 27 C 5.218579 5.877638 7.077763 5.347080 4.120560 28 C 7.360381 7.819772 9.434162 7.689199 5.975578 29 C 6.580940 7.143374 8.347593 6.620813 5.505693 30 C 7.542186 8.027170 9.448576 7.694572 6.305292 31 C 8.916338 9.352461 10.749054 8.998913 7.715451 32 H 1.094343 2.812471 2.633325 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149375 2.579340 34 H 2.762723 1.089948 2.829994 4.230683 3.124382 35 H 2.165248 4.184884 3.537963 1.091002 2.743760 36 H 2.170609 4.234977 2.692158 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718731 38 H 3.220037 2.409644 2.727076 3.781443 3.745967 39 H 3.761867 3.869268 2.130343 3.645684 4.943532 40 H 5.145141 5.084882 3.426299 5.607615 6.464634 41 H 5.628967 5.707775 3.426356 5.390951 7.026906 42 H 5.086319 2.870353 3.919105 6.387112 5.615765 43 H 4.944827 5.449429 7.188718 5.797007 3.496177 44 H 6.481073 4.457951 5.010555 7.275152 6.979253 45 H 6.356976 6.822731 8.582468 6.942765 4.859619 46 H 4.565034 5.317246 6.248025 4.563403 3.713113 47 H 8.300167 8.702814 10.410599 8.673569 6.872191 48 H 7.043781 7.601252 8.608206 6.936127 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640083 6.814341 0.000000 19 C 1.384615 2.782718 7.998666 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744982 4.286241 6.826286 4.501578 4.967783 22 C 6.654364 7.289138 1.372954 8.007445 8.555816 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917031 7.797099 1.469654 9.266940 9.165013 25 C 4.877270 4.314794 7.252520 5.542625 5.040540 26 C 9.117329 9.143932 2.509723 10.483685 10.510550 27 C 8.133384 7.594748 2.481071 9.430575 8.962060 28 C 10.316499 10.141562 3.778462 11.674496 11.520287 29 C 9.454404 8.763506 3.760529 10.734620 10.120400 30 C 10.473079 9.976410 4.270775 11.793947 11.348621 31 C 11.819638 11.195293 5.699077 13.125804 12.557431 32 H 2.736675 3.856073 4.305599 3.967525 4.822786 33 H 4.135605 4.487382 3.628616 5.466149 5.742831 34 H 2.891524 4.123831 4.787072 4.167587 5.117537 35 H 4.548221 3.839408 4.089521 5.566473 4.988524 36 H 3.347283 3.002397 5.342222 4.128841 3.842416 37 H 4.527544 4.630487 4.294490 5.489173 5.574008 38 H 4.015341 2.893807 4.928731 5.069053 4.213440 39 H 3.351904 1.084164 6.606271 3.866821 2.148143 40 H 2.152417 3.866103 8.650485 1.083440 3.410881 41 H 3.842238 2.165457 8.917645 3.400446 1.084121 42 H 3.676438 4.781577 7.099530 4.361393 5.342854 43 H 7.572928 8.328523 2.219766 8.915309 9.581924 44 H 5.763143 4.862634 7.956961 6.323496 5.493194 45 H 9.229537 9.525922 2.744184 10.600648 10.868664 46 H 7.383895 6.649287 2.668700 8.633464 8.001647 47 H 11.240655 11.165013 4.653936 12.608546 12.543510 48 H 9.803658 8.856460 4.628107 11.027586 10.178057 21 22 23 24 25 21 C 0.000000 22 C 6.865974 0.000000 23 C 5.039462 8.844955 0.000000 24 C 7.828999 2.537099 9.800630 0.000000 25 C 2.089243 7.654421 5.589857 7.956730 0.000000 26 C 8.833112 3.023295 11.093476 1.402923 9.031446 27 C 8.045790 3.775601 9.771814 1.402355 7.827364 28 C 9.883749 4.406698 12.200165 2.424385 9.869862 29 C 9.184120 4.956926 11.006444 2.425259 8.776335 30 C 10.047704 5.215311 12.165923 2.801316 9.757645 31 C 11.279630 6.619985 13.437211 4.229636 10.841233 32 H 4.931867 4.210357 4.841041 5.685565 6.023747 33 H 3.201144 3.814254 6.125418 4.662354 3.870492 34 H 2.644258 4.596328 5.107550 6.056707 4.134341 35 H 6.394956 4.866508 5.723457 4.890035 6.515559 36 H 6.130148 5.780539 4.312254 6.390232 6.560702 37 H 6.992253 4.638548 5.929340 5.349390 7.579654 38 H 3.676304 5.656473 5.115918 5.626754 3.139002 39 H 4.673875 7.271885 3.372240 7.419842 4.259039 40 H 5.013020 8.508883 2.162160 9.982409 6.291575 41 H 5.752840 9.428321 2.144633 9.837035 5.505678 42 H 1.081205 6.933268 5.137439 8.216933 3.149026 43 H 7.602635 1.080620 9.816347 2.947142 8.460832 44 H 3.135009 8.473712 6.176472 8.520945 1.081465 45 H 8.945478 2.725233 11.329854 2.165018 9.368999 46 H 7.481151 4.041487 8.875996 2.146418 7.163442 47 H 10.712519 5.065775 13.185268 3.407462 10.756834 48 H 9.543732 5.899327 11.167055 3.408624 8.917796 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806950 6.136971 8.074131 7.515918 8.388941 33 H 5.702772 5.023899 6.817080 6.258274 7.061760 34 H 7.053667 6.554360 8.282878 7.860833 8.644891 35 H 6.244498 4.653927 7.180325 5.843039 7.012793 36 H 7.699216 6.337774 8.754290 7.578882 8.706206 37 H 6.537050 5.503379 7.625862 6.756767 7.725906 38 H 6.923157 5.325924 7.787065 6.401794 7.563861 39 H 8.796049 7.039213 9.685848 8.115592 9.387393 40 H 11.140796 10.253474 12.380326 11.584965 12.589002 41 H 11.208843 9.502340 12.145384 10.582885 11.865019 42 H 9.154355 8.590530 10.284745 9.784611 10.576904 43 H 2.914560 4.322615 4.251002 5.322138 5.296576 44 H 9.593355 8.244634 10.320370 9.074157 10.085534 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382004 3.255959 0.000000 34 H 10.009049 2.600695 1.779371 0.000000 35 H 8.253046 3.058782 4.262092 4.741862 0.000000 36 H 9.983801 2.497252 4.715036 4.522363 1.776206 37 H 9.032206 2.474152 4.856141 4.871244 1.774243 38 H 8.734602 4.031691 2.595468 3.460912 3.485378 39 H 10.537630 4.316166 4.524805 4.583233 3.536802 40 H 13.947530 4.492455 6.144167 4.647957 6.436770 41 H 13.010787 5.802726 6.595950 6.117769 5.550454 42 H 11.854700 4.892616 3.584330 2.543419 6.828022 43 H 6.630578 5.142605 4.653968 5.377117 5.922953 44 H 11.073308 6.955244 4.764855 5.186556 7.110679 45 H 4.579426 6.841233 5.857562 7.035079 6.727590 46 H 4.595303 5.568497 4.590072 6.084911 3.764432 47 H 2.674648 8.952498 7.679143 9.101307 8.210220 48 H 2.674653 8.044137 6.782504 8.410814 6.042583 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982827 4.816679 0.000000 39 H 3.161975 4.703488 2.407631 0.000000 40 H 4.931721 6.133620 6.047652 4.950171 0.000000 41 H 4.514281 6.281909 4.762548 2.499037 4.299195 42 H 6.394123 7.165869 4.506810 5.344459 4.652656 43 H 6.815838 5.598872 6.651072 8.332547 9.348736 44 H 7.244158 8.325832 3.662557 4.640792 7.107316 45 H 8.026532 6.781246 7.418378 9.290139 11.169125 46 H 5.484998 4.852790 4.466772 6.038817 9.507858 47 H 9.749708 8.557183 8.798593 10.735916 13.276570 48 H 7.810261 7.145166 6.522383 8.103564 11.935188 41 42 43 44 45 41 H 0.000000 42 H 6.217619 0.000000 43 H 10.473559 7.597288 0.000000 44 H 5.767599 4.166306 9.282420 0.000000 45 H 11.639682 9.144901 2.246488 10.012333 0.000000 46 H 8.494037 8.085653 4.795915 7.557465 4.296970 47 H 13.190961 11.066869 4.697755 11.212865 2.451858 48 H 10.535513 10.230352 6.345084 9.101643 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760234 0.0623325 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4216443311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3489. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3514 230. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 2 cycles NFock= 2 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 0.000000466 -0.000002929 -0.000001870 2 9 0.000000350 -0.000002233 -0.000000630 3 9 -0.000000095 0.000001175 -0.000000173 4 8 -0.000000147 0.000001333 0.000000513 5 7 -0.000000075 -0.000001007 0.000002831 6 7 0.000000170 -0.000000158 -0.000001240 7 7 -0.000000167 0.000000368 0.000003268 8 7 -0.000000039 -0.000001218 0.000004844 9 7 -0.000000214 0.000002513 -0.000000052 10 6 0.000000024 -0.000000021 0.000000107 11 6 0.000000089 -0.000000316 -0.000001598 12 6 0.000000095 -0.000001428 0.000001208 13 6 0.000000059 0.000000358 0.000000066 14 6 0.000000043 0.000001029 -0.000002621 15 6 0.000000278 -0.000000963 -0.000001562 16 6 0.000000035 -0.000000826 -0.000000370 17 6 -0.000000292 0.000001767 0.000000213 18 6 0.000000183 -0.000001031 -0.000001402 19 6 -0.000000001 -0.000000553 -0.000000547 20 6 -0.000000298 0.000002056 0.000000285 21 6 -0.000000131 -0.000001715 0.000003592 22 6 0.000000379 -0.000002572 -0.000001762 23 6 -0.000000048 0.000000888 -0.000000065 24 6 0.000000044 -0.000000327 -0.000001099 25 6 -0.000000374 0.000000163 0.000004799 26 6 0.000000192 -0.000001135 -0.000001187 27 6 -0.000000091 0.000001234 -0.000000683 28 6 0.000000134 -0.000000384 -0.000001029 29 6 -0.000000130 0.000001969 -0.000000381 30 6 0.000000013 0.000001180 -0.000000556 31 6 -0.000000475 0.000001785 -0.000000174 32 1 0.000000240 -0.000001305 -0.000001966 33 1 0.000000102 -0.000001395 0.000001323 34 1 0.000000228 -0.000002373 0.000000834 35 1 -0.000000100 0.000001918 -0.000002251 36 1 -0.000000029 0.000001423 -0.000002696 37 1 0.000000147 0.000000672 -0.000003798 38 1 -0.000000290 0.000001416 0.000001699 39 1 -0.000000355 0.000002660 0.000000590 40 1 0.000000247 -0.000001469 -0.000000749 41 1 -0.000000392 0.000003196 0.000000519 42 1 0.000000195 -0.000002903 0.000003154 43 1 0.000000486 -0.000003480 -0.000001835 44 1 -0.000000440 0.000000994 0.000005632 45 1 0.000000411 -0.000002328 -0.000001473 46 1 -0.000000191 0.000001870 -0.000000603 47 1 0.000000158 -0.000001069 -0.000000986 48 1 -0.000000394 0.000003173 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005632 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 0.000000204 RMS 0.000000039 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 58 DE= 3.27D-11 DEPred=-7.28D-12 R=-4.50D+00 Trust test=-4.50D+00 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00210 0.00245 0.00377 0.00462 Eigenvalues --- 0.00571 0.00990 0.01235 0.01417 0.01511 Eigenvalues --- 0.01812 0.01927 0.01969 0.02045 0.02073 Eigenvalues --- 0.02136 0.02149 0.02160 0.02168 0.02191 Eigenvalues --- 0.02200 0.02207 0.02217 0.02220 0.02238 Eigenvalues --- 0.02249 0.02268 0.02277 0.02292 0.02474 Eigenvalues --- 0.02519 0.02659 0.02891 0.03871 0.04715 Eigenvalues --- 0.04881 0.04962 0.05528 0.05608 0.05681 Eigenvalues --- 0.05698 0.05916 0.06416 0.06622 0.07209 Eigenvalues --- 0.07494 0.08201 0.08926 0.09299 0.12273 Eigenvalues --- 0.13801 0.14068 0.14814 0.15975 0.15997 Eigenvalues --- 0.16000 0.16002 0.16010 0.16017 0.16024 Eigenvalues --- 0.16043 0.16109 0.16587 0.16806 0.17234 Eigenvalues --- 0.17722 0.18633 0.19721 0.20851 0.21907 Eigenvalues --- 0.22507 0.22803 0.23266 0.23764 0.24073 Eigenvalues --- 0.24369 0.24570 0.24773 0.24991 0.25026 Eigenvalues --- 0.25213 0.25646 0.25900 0.26688 0.27338 Eigenvalues --- 0.28117 0.28720 0.29451 0.30782 0.31827 Eigenvalues --- 0.32165 0.32993 0.33774 0.34453 0.34490 Eigenvalues --- 0.34540 0.34610 0.34786 0.35172 0.35358 Eigenvalues --- 0.35410 0.35448 0.35464 0.35525 0.35579 Eigenvalues --- 0.35627 0.35681 0.35951 0.36053 0.36252 Eigenvalues --- 0.37284 0.41288 0.42010 0.42522 0.42945 Eigenvalues --- 0.43258 0.44285 0.45234 0.46067 0.46343 Eigenvalues --- 0.46634 0.46875 0.47590 0.47691 0.48150 Eigenvalues --- 0.48815 0.49526 0.50294 0.51909 0.53208 Eigenvalues --- 0.53596 0.54847 0.56699 0.57526 0.61524 Eigenvalues --- 0.62972 0.66067 1.27317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.51696595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.78859039D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65394 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 -0.00000 0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 0.00000 -0.00000 -0.00000 2.50119 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 2.89046 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 0.00000 0.00000 -0.00000 -0.00000 2.61654 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 2.62016 -0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61853 -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 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 -0.00000 0.00000 0.00000 0.00000 2.64785 R50 2.05005 -0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69914 -0.00000 0.00000 -0.00000 -0.00000 2.69913 A1 1.56373 -0.00000 0.00000 0.00000 0.00000 1.56373 A2 1.86931 -0.00000 0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 -0.00000 0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 0.00000 0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 0.00000 0.00000 0.00000 0.00000 2.27378 A6 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90864 0.00000 0.00000 -0.00000 -0.00000 1.90863 A14 1.92468 -0.00000 0.00000 0.00000 0.00000 1.92468 A15 1.94170 -0.00000 0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 -0.00000 0.00000 0.00000 0.00000 1.96967 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A19 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89321 0.00000 0.00000 0.00000 0.00000 1.89321 A23 1.87753 -0.00000 0.00000 0.00000 0.00000 1.87754 A24 1.89622 -0.00000 0.00000 -0.00000 -0.00000 1.89622 A25 1.94583 0.00000 0.00000 -0.00000 -0.00000 1.94583 A26 1.90580 -0.00000 0.00000 0.00000 0.00000 1.90580 A27 2.14683 -0.00000 0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 0.00000 0.00000 0.00000 0.00000 2.10647 A29 2.02988 -0.00000 0.00000 0.00000 0.00000 2.02988 A30 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 -0.00000 0.00000 -0.00000 -0.00000 1.92005 A33 1.89954 -0.00000 0.00000 0.00000 0.00000 1.89954 A34 1.89642 -0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10891 -0.00000 0.00000 -0.00000 -0.00000 2.10891 A38 2.19141 0.00000 0.00000 0.00000 0.00000 2.19141 A39 2.08243 -0.00000 0.00000 0.00000 0.00000 2.08243 A40 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2.10624 A59 2.25462 0.00000 0.00000 -0.00000 -0.00000 2.25462 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08481 -0.00000 0.00000 0.00000 0.00000 2.08481 A62 2.12941 0.00000 0.00000 0.00000 0.00000 2.12941 A63 2.12514 0.00000 0.00000 0.00000 0.00000 2.12515 A64 2.08552 -0.00000 0.00000 -0.00000 -0.00000 2.08552 A65 2.07252 -0.00000 0.00000 0.00000 0.00000 2.07252 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15824 0.00000 0.00000 0.00000 0.00000 2.15824 A69 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A70 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A71 2.07160 -0.00000 0.00000 -0.00000 -0.00000 2.07160 A72 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A73 2.07364 -0.00000 0.00000 -0.00000 -0.00000 2.07364 A74 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A75 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A76 2.09886 -0.00000 0.00000 -0.00000 -0.00000 2.09886 A77 2.09329 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 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 0.000554 0.000006 NO RMS Displacement 0.000088 0.000004 NO Predicted change in Energy=-1.779876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750569 -1.701850 2.561322 2 9 0 -3.564240 -1.135588 1.728458 3 9 0 -6.998820 -1.092780 -1.443499 4 8 0 -0.864745 0.296205 -1.249995 5 7 0 -2.135463 2.031959 0.742168 6 7 0 1.550911 -1.020061 0.227163 7 7 0 -1.833408 2.739946 -0.366348 8 7 0 -3.515160 3.729913 0.758957 9 7 0 8.659127 0.912146 -1.677915 10 6 0 -1.554872 -0.207085 -0.135200 11 6 0 -0.884140 -1.560292 0.255176 12 6 0 -1.433933 0.798781 1.032321 13 6 0 -3.029924 -0.450665 -0.476121 14 6 0 -0.801631 -2.504764 -0.945127 15 6 0 0.479656 -1.381961 0.865336 16 6 0 -3.962319 -0.898725 0.460035 17 6 0 -3.507822 -0.232504 -1.769781 18 6 0 2.650886 -0.965796 1.052959 19 6 0 -5.297014 -1.122032 0.166982 20 6 0 -4.838955 -0.442734 -2.115088 21 6 0 -3.139678 2.632648 1.396816 22 6 0 2.402109 -1.304689 2.359964 23 6 0 -5.712476 -0.884488 -1.134334 24 6 0 3.947678 -0.566707 0.488207 25 6 0 -2.690664 3.745928 -0.313134 26 6 0 5.110939 -0.519356 1.271006 27 6 0 4.033215 -0.222168 -0.868472 28 6 0 6.322952 -0.140076 0.719937 29 6 0 5.240370 0.158637 -1.431351 30 6 0 6.394667 0.201900 -0.638228 31 6 0 7.642966 0.593451 -1.211408 32 1 0 -1.525485 -2.012170 1.018111 33 1 0 -0.376737 1.029763 1.186501 34 1 0 -1.850090 0.392449 1.954110 35 1 0 -0.146608 -2.087222 -1.711214 36 1 0 -1.792605 -2.665283 -1.377377 37 1 0 -0.401494 -3.472713 -0.632609 38 1 0 -1.066330 1.250098 -1.305963 39 1 0 -2.801654 0.104939 -2.520029 40 1 0 -5.984070 -1.468751 0.929597 41 1 0 -5.197519 -0.270262 -3.123554 42 1 0 -3.552380 2.246719 2.318629 43 1 0 3.084733 -1.344440 3.196733 44 1 0 -2.712029 4.513887 -1.074284 45 1 0 5.076488 -0.781939 2.323083 46 1 0 3.134786 -0.257494 -1.474114 47 1 0 7.216305 -0.107343 1.334292 48 1 0 5.295503 0.423385 -2.481945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430790 0.000000 3 F 8.744289 4.675412 0.000000 4 O 4.596477 4.267141 6.292345 0.000000 5 N 5.057651 3.612136 6.180079 2.931942 0.000000 6 N 2.560016 5.332167 8.711733 3.122490 4.813461 7 N 5.914198 4.733261 6.521620 2.773267 1.349552 8 N 7.137858 4.961395 6.343900 4.780266 2.187897 9 N 9.346089 12.853299 15.787526 9.553357 11.119080 10 C 3.849755 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087696 6.363440 2.390083 3.835001 12 C 3.655551 2.960506 6.377747 2.405312 1.448123 13 C 5.008358 2.369553 4.135247 2.417581 2.906494 14 C 3.917803 4.081018 6.375518 2.818219 5.020750 15 C 1.747024 4.142315 7.832110 3.016335 4.302193 16 C 5.222235 1.350358 3.589072 3.734572 3.464954 17 C 6.249106 3.613367 3.610208 2.745099 3.649802 18 C 2.535378 6.254033 9.968213 4.388155 5.656171 19 C 6.530109 2.332573 2.343213 4.864590 4.502656 20 C 7.395740 4.108258 2.353425 4.133856 4.647245 21 C 5.939526 3.806553 6.069529 4.199988 1.340835 22 C 1.710516 6.002059 10.143407 5.125134 5.860037 23 C 7.489787 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634838 11.128075 5.188966 6.619831 25 C 7.055697 5.362875 6.576552 4.014010 2.087965 26 C 4.698514 8.709061 12.423511 6.536772 7.700599 27 C 4.972796 8.080823 11.081264 4.940069 6.762236 28 C 6.072996 9.988229 13.529882 7.465518 8.732870 29 C 6.289766 9.443547 12.303007 6.109357 7.914318 30 C 6.761451 10.323270 13.479991 7.285754 8.832764 31 C 8.185782 11.714686 14.740392 8.512989 10.074892 32 H 2.767349 2.330131 6.071425 3.302950 4.099170 33 H 3.259242 3.891354 7.434654 2.590902 2.072426 34 H 3.393851 2.307407 6.345004 3.353574 2.058697 35 H 4.382693 4.941372 6.929170 2.531634 5.190596 36 H 4.786365 3.889070 5.438917 3.106052 5.164698 37 H 3.829413 4.586911 7.060193 3.847143 5.932796 38 H 5.193363 4.597691 6.379846 0.976566 2.439096 39 H 6.457778 4.491111 4.495515 2.324045 3.846966 40 H 6.933414 2.569971 2.608190 5.837224 5.205947 41 H 8.351468 5.192149 2.596884 4.754371 5.442446 42 H 5.845124 3.433430 6.097853 4.874728 2.130495 43 H 2.445365 6.812364 11.102844 6.169561 6.683967 44 H 7.990157 6.363819 7.067362 4.607838 3.129200 45 H 4.429059 8.668381 12.652937 7.016233 7.901237 46 H 4.904630 7.476929 10.168019 4.043891 6.158655 47 H 6.771542 10.836642 14.517471 8.493806 9.611596 48 H 7.113901 9.932419 12.430910 6.283512 8.258431 6 7 8 9 10 6 N 0.000000 7 N 5.093479 0.000000 8 N 6.964922 2.252696 0.000000 9 N 7.608513 10.730999 12.731513 0.000000 10 C 3.230809 2.969175 4.488006 10.390304 0.000000 11 C 2.494415 4.447409 5.929783 10.046080 1.559950 12 C 3.586888 2.425691 3.605242 10.451224 1.545800 13 C 4.669354 3.409355 4.386126 11.829432 1.533407 14 C 3.018784 5.376480 7.009875 10.085543 2.550037 15 C 1.298392 4.884406 6.488538 8.867626 2.553568 16 C 5.519479 4.295940 4.659784 12.928688 2.574582 17 C 5.495344 3.689004 4.700566 12.221019 2.546864 18 C 1.376528 5.987975 7.756046 6.861726 4.435738 19 C 6.848949 5.214968 5.202577 14.223762 3.864204 20 C 6.830068 4.713901 5.236750 13.572952 3.841964 21 C 6.059043 2.196953 1.323571 12.313646 3.594824 22 C 2.313956 6.459988 7.932497 7.769755 4.805026 23 C 7.391132 5.364093 5.450269 14.493665 4.329297 24 C 2.453195 6.714549 8.615579 5.392295 5.549416 25 C 6.402931 1.322769 1.352565 11.777550 4.116794 26 C 3.743543 7.843974 9.629542 4.830628 6.819675 27 C 2.828230 6.591169 8.674413 4.831245 5.636012 28 C 4.877456 8.717840 10.571981 3.509213 7.924384 29 C 4.213325 7.604980 9.706224 3.509482 6.927415 30 C 5.069917 8.614917 10.611488 2.590980 7.975931 31 C 6.464213 9.753114 11.756850 1.162659 9.295123 32 H 3.327775 4.959249 6.082555 10.933731 2.142270 33 H 2.972866 2.730926 4.162128 9.479744 2.159789 34 H 4.067473 3.300840 3.916569 11.131277 2.193584 35 H 2.788854 5.287297 7.161561 9.302595 2.828771 36 H 4.057142 5.499122 6.959141 11.051109 2.764464 37 H 3.250630 6.381097 7.969265 10.120005 3.498860 38 H 3.788674 1.921179 4.050944 9.738433 1.932030 39 H 5.268539 3.538235 4.939765 11.519992 2.709102 40 H 7.580941 6.051496 5.757668 15.062901 4.726880 41 H 7.571711 5.289687 5.822854 13.981938 4.712020 42 H 6.410122 3.226026 2.152632 12.917986 4.004056 43 H 3.358002 7.318871 8.674699 7.741333 5.824199 44 H 7.105702 2.102383 2.149514 11.943203 4.950602 45 H 4.108440 8.208737 9.829533 5.631448 7.095671 46 H 2.446326 5.907177 8.068941 5.650481 4.877307 47 H 5.844269 9.638284 11.411393 3.492060 8.893981 48 H 4.841980 7.788683 9.953109 3.492752 7.268586 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523976 2.526598 0.000000 14 C 1.529563 3.901733 3.066689 0.000000 15 C 1.504672 2.906087 3.870913 2.485992 0.000000 16 C 3.155126 3.098672 1.395172 3.813632 4.486527 17 C 3.570319 3.635428 1.396258 3.628594 4.915798 18 C 3.672370 4.449709 5.905510 4.275587 2.218702 19 C 4.435460 4.400197 2.450309 4.832929 5.824532 20 C 4.744222 4.800179 2.441080 4.681961 6.168686 21 C 4.896074 2.530907 3.609260 6.110988 5.431310 22 C 3.910869 4.571919 6.187060 4.756864 2.436331 23 C 5.069544 5.082688 2.795985 5.174698 6.525998 24 C 4.938419 5.578741 7.044879 5.326016 3.582463 25 C 5.634046 3.474952 4.213437 6.560413 6.142879 26 C 6.168990 6.680555 8.326513 6.619031 4.728366 27 C 5.218577 5.877505 7.077717 5.347135 4.120557 28 C 7.360380 7.819738 9.434156 7.689204 5.975577 29 C 6.580936 7.143234 8.347543 6.620869 5.505689 30 C 7.542183 8.027078 9.448546 7.694603 6.305289 31 C 8.916335 9.352357 10.749019 8.998948 7.715448 32 H 1.094343 2.812477 2.633318 2.149632 2.107390 33 H 2.798787 1.093064 3.463435 4.149368 2.579334 34 H 2.762722 1.089948 2.829995 4.230684 3.124368 35 H 2.165248 4.184878 3.537978 1.091002 2.743758 36 H 2.170609 4.234977 2.692165 1.092994 3.440908 37 H 2.162976 4.699317 4.008230 1.093023 2.718733 38 H 3.220037 2.409645 2.727074 3.781437 3.745977 39 H 3.761863 3.869272 2.130343 3.645677 4.943536 40 H 5.145144 5.084880 3.426299 5.607637 6.464628 41 H 5.628964 5.707778 3.426356 5.390954 7.026908 42 H 5.086323 2.870354 3.919116 6.387122 5.615754 43 H 4.944826 5.449443 7.188722 5.796998 3.496177 44 H 6.481071 4.457951 5.010551 7.275147 6.979255 45 H 6.356977 6.822780 8.582493 6.942737 4.859621 46 H 4.565029 5.317060 6.247956 4.563489 3.713107 47 H 8.300166 8.702808 10.410603 8.673561 6.872191 48 H 7.043777 7.601072 8.608137 6.936203 6.136444 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640071 6.814343 0.000000 19 C 1.384615 2.782718 7.998656 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286253 6.826248 4.501580 4.967795 22 C 6.654358 7.289146 1.372954 8.007436 8.555820 23 C 2.367544 2.385241 8.645038 1.386527 1.385664 24 C 7.917012 7.797094 1.469654 9.266925 9.165011 25 C 4.877263 4.314799 7.252496 5.542618 5.040544 26 C 9.117325 9.143944 2.509724 10.483682 10.510561 27 C 8.133340 7.594715 2.481070 9.430541 8.962037 28 C 10.316486 10.141565 3.778463 11.674485 11.520292 29 C 9.454356 8.763469 3.760528 10.734582 10.120373 30 C 10.473047 9.976392 4.270775 11.793921 11.348609 31 C 11.819600 11.195269 5.699076 13.125774 12.557415 32 H 2.736671 3.856061 4.305600 3.967518 4.822774 33 H 4.135604 4.487384 3.628579 5.466148 5.742833 34 H 2.891523 4.123834 4.787033 4.167586 5.117540 35 H 4.548241 3.839423 4.089526 5.566498 4.988544 36 H 3.347308 3.002392 5.342229 4.128868 3.842419 37 H 4.527555 4.630484 4.294508 5.489186 5.574008 38 H 4.015338 2.893807 4.928732 5.069049 4.213439 39 H 3.351904 1.084164 6.606278 3.866821 2.148143 40 H 2.152417 3.866103 8.650472 1.083440 3.410881 41 H 3.842238 2.165457 8.917651 3.400447 1.084121 42 H 3.676444 4.781593 7.099485 4.361401 5.342872 43 H 7.572921 8.328532 2.219766 8.915299 9.581928 44 H 5.763135 4.862636 7.956943 6.323486 5.493194 45 H 9.229551 9.525953 2.744186 10.600659 10.868690 46 H 7.383834 6.649232 2.668697 8.633416 8.001606 47 H 11.240651 11.165027 4.653937 12.608543 12.543524 48 H 9.803596 8.856404 4.628106 11.027536 10.178015 21 22 23 24 25 21 C 0.000000 22 C 6.865979 0.000000 23 C 5.039470 8.844952 0.000000 24 C 7.828924 2.537100 9.800622 0.000000 25 C 2.089242 7.654444 5.589854 7.956666 0.000000 26 C 8.833099 3.023300 11.093480 1.402923 9.031454 27 C 8.045613 3.775600 9.771788 1.402355 7.827179 28 C 9.883700 4.406702 12.200163 2.424384 9.869829 29 C 9.183924 4.956927 11.006415 2.425259 8.776125 30 C 10.047570 5.215313 12.165906 2.801316 9.757512 31 C 11.279475 6.619987 13.437190 4.229636 10.841075 32 H 4.931873 4.210355 4.841031 5.685567 6.023748 33 H 3.201143 3.814270 6.125418 4.662284 3.870493 34 H 2.644259 4.596323 5.107551 6.056646 4.134341 35 H 6.394959 4.866498 5.723482 4.890050 6.515557 36 H 6.130157 5.780533 4.312272 6.390248 6.560697 37 H 6.992256 4.638536 5.929348 5.349429 7.579653 38 H 3.676306 5.656503 5.115915 5.626731 3.139002 39 H 4.673890 7.271900 3.372240 7.419843 4.259050 40 H 5.013017 8.508870 2.162160 9.982391 6.291565 41 H 5.752856 9.428327 2.144633 9.837038 5.505685 42 H 1.081205 6.933264 5.137453 8.216854 3.149025 43 H 7.602646 1.080620 9.816343 2.947144 8.460864 44 H 3.135009 8.473741 6.176466 8.520886 1.081465 45 H 8.945544 2.725240 11.329871 2.165019 9.369090 46 H 7.480913 4.041483 8.875957 2.146417 7.163178 47 H 10.712508 5.065780 13.185273 3.407462 10.756846 48 H 9.543475 5.899326 11.167014 3.408624 8.917505 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428320 32 H 6.806950 6.136973 8.074131 7.515920 8.388943 33 H 5.702762 5.023735 6.817040 6.258107 7.061650 34 H 7.053648 6.554235 8.282836 7.860702 8.644798 35 H 6.244489 4.653983 7.180326 5.843094 7.012821 36 H 7.699211 6.337821 8.754294 7.578930 8.706233 37 H 6.537047 5.503482 7.625879 6.756873 7.725970 38 H 6.923178 5.325817 7.787062 6.401678 7.563799 39 H 8.796068 7.039181 9.685857 8.115556 9.387379 40 H 11.140787 10.253439 12.380312 11.584927 12.588974 41 H 11.208859 9.502324 12.145395 10.582866 11.865014 42 H 9.154332 8.590359 10.284687 9.784421 10.576769 43 H 2.914567 4.322615 4.251008 5.322140 5.296580 44 H 9.593370 8.244446 10.320343 9.073938 10.085399 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146737 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873947 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788795 0.000000 33 H 8.381884 3.255968 0.000000 34 H 10.008947 2.600703 1.779371 0.000000 35 H 8.253077 3.058782 4.262078 4.741858 0.000000 36 H 9.983832 2.497253 4.715031 4.522371 1.776206 37 H 9.032278 2.474150 4.856136 4.871244 1.774243 38 H 8.734527 4.031691 2.595470 3.460913 3.485373 39 H 10.537610 4.316154 4.524808 4.583236 3.536809 40 H 13.947498 4.492452 6.144165 4.647955 6.436797 41 H 13.010779 5.802712 6.595952 6.117773 5.550474 42 H 11.854545 4.892626 3.584328 2.543420 6.828028 43 H 6.630582 5.142603 4.653992 5.377116 5.922941 44 H 11.073145 6.955244 4.764857 5.186556 7.110675 45 H 4.579425 6.841232 5.857622 7.035112 6.727558 46 H 4.595303 5.568500 4.589847 6.084746 3.764528 47 H 2.674648 8.952498 7.679136 9.101290 8.210207 48 H 2.674653 8.044140 6.782293 8.410650 6.042661 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.982811 4.816675 0.000000 39 H 3.161955 4.703478 2.407633 0.000000 40 H 4.931754 6.133637 6.047647 4.950171 0.000000 41 H 4.514277 6.281907 4.762548 2.499038 4.299194 42 H 6.394141 7.165877 4.506813 5.344476 4.652660 43 H 6.815830 5.598856 6.651107 8.332564 9.348719 44 H 7.244148 8.325828 3.662555 4.640801 7.107303 45 H 8.026507 6.781200 7.418447 9.290177 11.169130 46 H 5.485069 4.852941 4.466597 6.038759 9.507813 47 H 9.749700 8.557177 8.798615 10.735937 13.276562 48 H 7.810327 7.145306 6.522217 8.103506 11.935140 41 42 43 44 45 41 H 0.000000 42 H 6.217639 0.000000 43 H 10.473567 7.597287 0.000000 44 H 5.767603 4.166306 9.282458 0.000000 45 H 11.639712 9.144953 2.246499 10.012436 0.000000 46 H 8.494006 8.085430 4.795911 7.557194 4.296970 47 H 13.190980 11.066847 4.697763 11.212886 2.451857 48 H 10.535480 10.230108 6.345084 9.101334 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479520 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760222 0.0623332 0.0596375 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4235701282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= -0.000000 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3060 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2057 106. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000583 -0.000002853 -0.000001788 2 9 0.000000300 -0.000002242 -0.000000689 3 9 -0.000000152 0.000001162 -0.000000217 4 8 -0.000000263 0.000001448 0.000000669 5 7 0.000000086 -0.000000964 0.000002549 6 7 -0.000000069 -0.000000157 -0.000001237 7 7 -0.000000388 0.000000329 0.000003743 8 7 -0.000000198 -0.000000983 0.000004875 9 7 -0.000000321 0.000002443 -0.000000003 10 6 -0.000000103 0.000000105 -0.000000036 11 6 0.000000213 -0.000000439 -0.000001562 12 6 0.000000075 -0.000001333 0.000001245 13 6 0.000000017 0.000000265 0.000000271 14 6 0.000000014 0.000001074 -0.000002565 15 6 0.000000171 -0.000000968 -0.000001786 16 6 0.000000289 -0.000000732 -0.000000559 17 6 -0.000000269 0.000001775 0.000000285 18 6 0.000000430 -0.000001043 -0.000001272 19 6 -0.000000032 -0.000000590 -0.000000537 20 6 -0.000000132 0.000002114 0.000000210 21 6 -0.000000002 -0.000001926 0.000003532 22 6 0.000000340 -0.000002552 -0.000001815 23 6 -0.000000139 0.000000827 0.000000044 24 6 0.000000021 -0.000000319 -0.000001093 25 6 -0.000000172 0.000000054 0.000004552 26 6 0.000000088 -0.000001152 -0.000001194 27 6 -0.000000143 0.000001178 -0.000000479 28 6 0.000000149 -0.000000386 -0.000000934 29 6 -0.000000259 0.000001976 -0.000000567 30 6 -0.000000205 0.000001064 -0.000000386 31 6 0.000000040 0.000001981 -0.000000425 32 1 0.000000235 -0.000001282 -0.000001976 33 1 0.000000109 -0.000001428 0.000001325 34 1 0.000000247 -0.000002367 0.000000808 35 1 -0.000000097 0.000001906 -0.000002273 36 1 -0.000000016 0.000001404 -0.000002712 37 1 0.000000169 0.000000648 -0.000003816 38 1 -0.000000244 0.000001315 0.000001675 39 1 -0.000000397 0.000002686 0.000000593 40 1 0.000000238 -0.000001483 -0.000000744 41 1 -0.000000405 0.000003199 0.000000526 42 1 0.000000164 -0.000002968 0.000003198 43 1 0.000000528 -0.000003470 -0.000001835 44 1 -0.000000471 0.000001056 0.000005654 45 1 0.000000315 -0.000002329 -0.000001470 46 1 -0.000000191 0.000001866 -0.000000658 47 1 0.000000187 -0.000001057 -0.000001010 48 1 -0.000000343 0.000003152 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005654 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 0.000000268 RMS 0.000000050 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 59 DE= 4.27D-11 DEPred=-1.78D-11 R=-2.40D+00 Trust test=-2.40D+00 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00051 0.00191 0.00278 0.00370 0.00461 Eigenvalues --- 0.00558 0.01003 0.01209 0.01414 0.01516 Eigenvalues --- 0.01811 0.01920 0.01967 0.02067 0.02073 Eigenvalues --- 0.02137 0.02155 0.02166 0.02171 0.02195 Eigenvalues --- 0.02200 0.02208 0.02216 0.02222 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02293 0.02482 Eigenvalues --- 0.02523 0.02646 0.02912 0.03897 0.04687 Eigenvalues --- 0.04866 0.04959 0.05522 0.05600 0.05685 Eigenvalues --- 0.05702 0.05870 0.06428 0.06622 0.07216 Eigenvalues --- 0.07516 0.08184 0.08891 0.09307 0.12287 Eigenvalues --- 0.13573 0.14258 0.15092 0.15964 0.15978 Eigenvalues --- 0.15998 0.16002 0.16003 0.16015 0.16024 Eigenvalues --- 0.16026 0.16106 0.16574 0.16786 0.17196 Eigenvalues --- 0.17861 0.18554 0.19759 0.21004 0.21859 Eigenvalues --- 0.22507 0.22735 0.23217 0.23686 0.24093 Eigenvalues --- 0.24372 0.24570 0.24783 0.24986 0.25041 Eigenvalues --- 0.25110 0.25769 0.25877 0.26648 0.27616 Eigenvalues --- 0.28285 0.28433 0.29380 0.30669 0.31802 Eigenvalues --- 0.32009 0.32814 0.33803 0.34450 0.34486 Eigenvalues --- 0.34542 0.34587 0.34789 0.35160 0.35357 Eigenvalues --- 0.35410 0.35437 0.35459 0.35521 0.35566 Eigenvalues --- 0.35612 0.35654 0.35912 0.36085 0.36242 Eigenvalues --- 0.37385 0.41292 0.41928 0.42556 0.42981 Eigenvalues --- 0.43217 0.44277 0.45179 0.46212 0.46280 Eigenvalues --- 0.46592 0.46882 0.47591 0.47692 0.48196 Eigenvalues --- 0.48873 0.49552 0.50005 0.52002 0.53246 Eigenvalues --- 0.53707 0.54888 0.56765 0.57505 0.61551 Eigenvalues --- 0.62978 0.66017 1.27230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.47395740D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32153 0.67847 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 0.00000 -0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 -0.00000 0.00000 -0.00000 2.65394 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 -0.00000 0.00000 -0.00000 2.55028 R8 2.73656 0.00000 -0.00000 0.00000 0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 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 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06801 0.00000 -0.00000 0.00000 0.00000 2.06801 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 0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 -0.00016 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 -0.00000 0.00000 3.14041 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D118 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 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 0.000349 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.193311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701825 2.561317 2 9 0 -3.564243 -1.135612 1.728445 3 9 0 -6.998814 -1.092786 -1.443521 4 8 0 -0.864747 0.296234 -1.249982 5 7 0 -2.135483 2.031957 0.742197 6 7 0 1.550916 -1.020054 0.227154 7 7 0 -1.833428 2.739960 -0.366308 8 7 0 -3.515195 3.729898 0.759001 9 7 0 8.659153 0.912077 -1.677928 10 6 0 -1.554875 -0.207073 -0.135195 11 6 0 -0.884136 -1.560281 0.255167 12 6 0 -1.433946 0.798780 1.032338 13 6 0 -3.029924 -0.450658 -0.476123 14 6 0 -0.801622 -2.504741 -0.945145 15 6 0 0.479659 -1.381948 0.865327 16 6 0 -3.962319 -0.898736 0.460024 17 6 0 -3.507820 -0.232484 -1.769782 18 6 0 2.650890 -0.965782 1.052952 19 6 0 -5.297012 -1.122048 0.166964 20 6 0 -4.838951 -0.442718 -2.115095 21 6 0 -3.139706 2.632629 1.396848 22 6 0 2.402109 -1.304666 2.359959 23 6 0 -5.712472 -0.884490 -1.134349 24 6 0 3.947684 -0.566705 0.488199 25 6 0 -2.690693 3.745933 -0.313086 26 6 0 5.110928 -0.519274 1.271020 27 6 0 4.033244 -0.222260 -0.868502 28 6 0 6.322946 -0.140012 0.719950 29 6 0 5.240405 0.158527 -1.431382 30 6 0 6.394683 0.201867 -0.638239 31 6 0 7.642988 0.593399 -1.211421 32 1 0 -1.525478 -2.012169 1.018098 33 1 0 -0.376751 1.029767 1.186523 34 1 0 -1.850101 0.392435 1.954121 35 1 0 -0.146604 -2.087187 -1.711230 36 1 0 -1.792596 -2.665263 -1.377395 37 1 0 -0.401477 -3.472689 -0.632637 38 1 0 -1.066339 1.250127 -1.305939 39 1 0 -2.801653 0.104974 -2.520024 40 1 0 -5.984068 -1.468782 0.929573 41 1 0 -5.197513 -0.270235 -3.123560 42 1 0 -3.552410 2.246684 2.318654 43 1 0 3.084733 -1.344418 3.196728 44 1 0 -2.712061 4.513902 -1.074227 45 1 0 5.076458 -0.781775 2.323117 46 1 0 3.134829 -0.257645 -1.474161 47 1 0 7.216284 -0.107216 1.334322 48 1 0 5.295555 0.423200 -2.481994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430788 0.000000 3 F 8.744290 4.675412 0.000000 4 O 4.596465 4.267141 6.292345 0.000000 5 N 5.057630 3.612137 6.180079 2.931941 0.000000 6 N 2.560016 5.332174 8.711735 3.122495 4.813479 7 N 5.914177 4.733263 6.521621 2.773268 1.349552 8 N 7.137837 4.961393 6.343894 4.780265 2.187897 9 N 9.346089 12.853319 15.787538 9.553381 11.119142 10 C 3.849745 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087695 6.363440 2.390083 3.835002 12 C 3.655531 2.960507 6.377747 2.405311 1.448123 13 C 5.008353 2.369553 4.135248 2.417581 2.906493 14 C 3.917812 4.081013 6.375514 2.818222 5.020751 15 C 1.747024 4.142318 7.832111 3.016332 4.302194 16 C 5.222232 1.350359 3.589072 3.734571 3.464954 17 C 6.249101 3.613367 3.610208 2.745099 3.649800 18 C 2.535378 6.254039 9.968214 4.388154 5.656180 19 C 6.530108 2.332573 2.343213 4.864590 4.502656 20 C 7.395737 4.108258 2.353425 4.133856 4.647244 21 C 5.939505 3.806551 6.069524 4.199986 1.340835 22 C 1.710515 6.002062 10.143407 5.125125 5.860029 23 C 7.489786 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634848 11.128078 5.188973 6.619855 25 C 7.055676 5.362875 6.576549 4.014010 2.087965 26 C 4.698512 8.709058 12.423506 6.536758 7.700578 27 C 4.972798 8.080851 11.081280 4.940110 6.762325 28 C 6.072995 9.988232 13.529880 7.465512 8.732866 29 C 6.289767 9.443576 12.303024 6.109398 7.914411 30 C 6.761451 10.323287 13.479999 7.285772 8.832812 31 C 8.185782 11.714705 14.740402 8.513011 10.074948 32 H 2.767351 2.330130 6.071428 3.302950 4.099168 33 H 3.259218 3.891356 7.434654 2.590901 2.072426 34 H 3.393833 2.307409 6.345005 3.353574 2.058697 35 H 4.382702 4.941367 6.929161 2.531635 5.190596 36 H 4.786372 3.889062 5.438912 3.106059 5.164699 37 H 3.829428 4.586908 7.060192 3.847144 5.932796 38 H 5.193346 4.597691 6.379846 0.976566 2.439096 39 H 6.457772 4.491112 4.495514 2.324046 3.846964 40 H 6.933415 2.569971 2.608191 5.837224 5.205947 41 H 8.351465 5.192149 2.596884 4.754371 5.442444 42 H 5.845104 3.433426 6.097846 4.874726 2.130494 43 H 2.445364 6.812366 11.102844 6.169552 6.683957 44 H 7.990135 6.363819 7.067360 4.607839 3.129200 45 H 4.429056 8.668364 12.652923 7.016200 7.901170 46 H 4.904633 7.476969 10.168044 4.043965 6.158791 47 H 6.771540 10.836636 14.517464 8.493790 9.611567 48 H 7.113902 9.932457 12.430935 6.283574 8.258561 6 7 8 9 10 6 N 0.000000 7 N 5.093495 0.000000 8 N 6.964940 2.252696 0.000000 9 N 7.608516 10.731066 12.731595 0.000000 10 C 3.230816 2.969176 4.488004 10.390327 0.000000 11 C 2.494415 4.447410 5.929782 10.046083 1.559950 12 C 3.586904 2.425691 3.605242 10.451269 1.545800 13 C 4.669358 3.409355 4.386122 11.829451 1.533406 14 C 3.018777 5.376483 7.009873 10.085529 2.550037 15 C 1.298392 4.884407 6.488539 8.867628 2.553568 16 C 5.519484 4.295941 4.659781 12.928706 2.574581 17 C 5.495346 3.689004 4.700560 12.221035 2.546864 18 C 1.376529 5.987983 7.756058 6.861726 4.435741 19 C 6.848952 5.214969 5.202573 14.223778 3.864204 20 C 6.830069 4.713901 5.236744 13.572966 3.841964 21 C 6.059060 2.196953 1.323571 12.313717 3.594822 22 C 2.313956 6.459978 7.932490 7.769754 4.805021 23 C 7.391134 5.364094 5.450264 14.493679 4.329297 24 C 2.453196 6.714572 8.615608 5.392295 5.549425 25 C 6.402948 1.322769 1.352565 11.777629 4.116793 26 C 3.743544 7.843949 9.629519 4.830628 6.819666 27 C 2.828231 6.591266 8.674518 4.831245 5.636049 28 C 4.877457 8.717834 10.571979 3.509213 7.924382 29 C 4.213327 7.605083 9.706338 3.509482 6.927452 30 C 5.069919 8.614969 10.611549 2.590980 7.975949 31 C 6.464215 9.753174 11.756923 1.162659 9.295144 32 H 3.327774 4.959248 6.082552 10.933731 2.142270 33 H 2.972887 2.730926 4.162129 9.479794 2.159789 34 H 4.067488 3.300840 3.916569 11.131318 2.193584 35 H 2.788849 5.287300 7.161559 9.302584 2.828771 36 H 4.057137 5.499127 6.959140 11.051097 2.764466 37 H 3.250615 6.381099 7.969264 10.119972 3.498861 38 H 3.788683 1.921181 4.050944 9.738473 1.932030 39 H 5.268541 3.538234 4.939760 11.520009 2.709102 40 H 7.580945 6.051498 5.757664 15.062917 4.726879 41 H 7.571711 5.289686 5.822846 13.981950 4.712020 42 H 6.410139 3.226026 2.152633 12.918054 4.004053 43 H 3.358003 7.318858 8.674690 7.741331 5.824194 44 H 7.105719 2.102383 2.149514 11.943288 4.950602 45 H 4.108440 8.208663 9.829454 5.631448 7.095643 46 H 2.446328 5.907331 8.069098 5.650481 4.877367 47 H 5.844270 9.638249 11.411358 3.492060 8.893969 48 H 4.841982 7.788832 9.953272 3.492752 7.268638 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523976 2.526598 0.000000 14 C 1.529563 3.901733 3.066687 0.000000 15 C 1.504672 2.906089 3.870913 2.485992 0.000000 16 C 3.155126 3.098673 1.395172 3.813628 4.486529 17 C 3.570319 3.635428 1.396258 3.628593 4.915797 18 C 3.672370 4.449718 5.905512 4.275585 2.218702 19 C 4.435460 4.400197 2.450309 4.832924 5.824534 20 C 4.744222 4.800178 2.441080 4.681960 6.168686 21 C 4.896072 2.530906 3.609256 6.110985 5.431312 22 C 3.910869 4.571912 6.187057 4.756868 2.436331 23 C 5.069544 5.082688 2.795985 5.174694 6.525999 24 C 4.938419 5.578761 7.044885 5.326009 3.582463 25 C 5.634046 3.474952 4.213435 6.560413 6.142879 26 C 6.168991 6.680540 8.326505 6.619042 4.728366 27 C 5.218578 5.877574 7.077745 5.347105 4.120559 28 C 7.360381 7.819736 9.434154 7.689210 5.975578 29 C 6.580938 7.143304 8.347572 6.620839 5.505691 30 C 7.542185 8.027114 9.448561 7.694591 6.305291 31 C 8.916337 9.352399 10.749036 8.998935 7.715449 32 H 1.094343 2.812475 2.633320 2.149632 2.107390 33 H 2.798787 1.093064 3.463434 4.149370 2.579336 34 H 2.762722 1.089948 2.829995 4.230684 3.124371 35 H 2.165248 4.184880 3.537973 1.091002 2.743759 36 H 2.170609 4.234978 2.692165 1.092994 3.440907 37 H 2.162975 4.699318 4.008230 1.093024 2.718731 38 H 3.220037 2.409645 2.727074 3.781439 3.745975 39 H 3.761864 3.869271 2.130343 3.645679 4.943535 40 H 5.145143 5.084880 3.426299 5.607631 6.464630 41 H 5.628964 5.707777 3.426356 5.390953 7.026907 42 H 5.086319 2.870353 3.919110 6.387117 5.615756 43 H 4.944826 5.449435 7.188719 5.797001 3.496176 44 H 6.481072 4.457951 5.010550 7.275149 6.979255 45 H 6.356978 6.822728 8.582471 6.942764 4.859621 46 H 4.565032 5.317168 6.248001 4.563436 3.713110 47 H 8.300167 8.702787 10.410593 8.673576 6.872191 48 H 7.043779 7.601169 8.608179 6.936160 6.136446 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640075 6.814343 0.000000 19 C 1.384615 2.782718 7.998659 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744979 4.286248 6.826260 4.501576 4.967790 22 C 6.654358 7.289143 1.372954 8.007437 8.555818 23 C 2.367544 2.385241 8.645040 1.386527 1.385664 24 C 7.917019 7.797098 1.469654 9.266931 9.165013 25 C 4.877262 4.314796 7.252506 5.542616 5.040540 26 C 9.117320 9.143935 2.509723 10.483678 10.510553 27 C 8.133365 7.594739 2.481071 9.430562 8.962056 28 C 10.316486 10.141561 3.778462 11.674485 11.520288 29 C 9.454382 8.763495 3.760528 10.734605 10.120393 30 C 10.473061 9.976403 4.270775 11.793933 11.348618 31 C 11.819617 11.195284 5.699077 13.125788 12.557427 32 H 2.736672 3.856065 4.305600 3.967520 4.822777 33 H 4.135604 4.487383 3.628590 5.466149 5.742832 34 H 2.891524 4.123834 4.787044 4.167587 5.117541 35 H 4.548235 3.839417 4.089526 5.566490 4.988537 36 H 3.347301 3.002395 5.342227 4.128861 3.842419 37 H 4.527554 4.630486 4.294501 5.489184 5.574009 38 H 4.015338 2.893806 4.928733 5.069049 4.213438 39 H 3.351904 1.084164 6.606277 3.866821 2.148143 40 H 2.152417 3.866103 8.650476 1.083440 3.410881 41 H 3.842238 2.165457 8.917650 3.400446 1.084121 42 H 3.676438 4.781587 7.099498 4.361395 5.342865 43 H 7.572921 8.328528 2.219766 8.915300 9.581926 44 H 5.763134 4.862633 7.956952 6.323485 5.493191 45 H 9.229533 9.525931 2.744186 10.600644 10.868671 46 H 7.383873 6.649272 2.668699 8.633449 8.001638 47 H 11.240644 11.165015 4.653937 12.608537 12.543513 48 H 9.803633 8.856443 4.628106 11.027568 10.178047 21 22 23 24 25 21 C 0.000000 22 C 6.865973 0.000000 23 C 5.039465 8.844951 0.000000 24 C 7.828951 2.537099 9.800626 0.000000 25 C 2.089243 7.654434 5.589851 7.956693 0.000000 26 C 8.833079 3.023297 11.093474 1.402923 9.031428 27 C 8.045708 3.775601 9.771807 1.402355 7.827284 28 C 9.883699 4.406700 12.200162 2.424385 9.869824 29 C 9.184025 4.956927 11.006435 2.425259 8.776240 30 C 10.047625 5.215312 12.165916 2.801316 9.757571 31 C 11.279540 6.619986 13.437202 4.229636 10.841146 32 H 4.931869 4.210356 4.841034 5.685566 6.023746 33 H 3.201144 3.814262 6.125418 4.662308 3.870493 34 H 2.644258 4.596319 5.107552 6.056665 4.134341 35 H 6.394957 4.866504 5.723474 4.890047 6.515558 36 H 6.130154 5.780536 4.312268 6.390243 6.560699 37 H 6.992254 4.638541 5.929347 5.349414 7.579653 38 H 3.676306 5.656492 5.115915 5.626743 3.139002 39 H 4.673885 7.271895 3.372240 7.419845 4.259046 40 H 5.013014 8.508872 2.162160 9.982397 6.291564 41 H 5.752849 9.428324 2.144633 9.837039 5.505681 42 H 1.081205 6.933260 5.137446 8.216881 3.149026 43 H 7.602639 1.080620 9.816343 2.947143 8.460853 44 H 3.135009 8.473730 6.176464 8.520913 1.081465 45 H 8.945473 2.725236 11.329855 2.165019 9.369010 46 H 7.481054 4.041485 8.875987 2.146418 7.163341 47 H 10.712478 5.065777 13.185265 3.407462 10.756808 48 H 9.543617 5.899327 11.167043 3.408624 8.917672 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136972 8.074132 7.515919 8.388943 33 H 5.702744 5.023819 6.817038 6.258189 7.061692 34 H 7.053635 6.554297 8.282836 7.860765 8.644832 35 H 6.244503 4.653953 7.180334 5.843066 7.012812 36 H 7.699222 6.337795 8.754300 7.578905 8.706224 37 H 6.537063 5.503424 7.625883 6.756816 7.725943 38 H 6.923158 5.325882 7.787055 6.401745 7.563830 39 H 8.796058 7.039206 9.685852 8.115583 9.387390 40 H 11.140785 10.253459 12.380313 11.584948 12.588987 41 H 11.208850 9.502341 12.145390 10.582884 11.865021 42 H 9.154315 8.590448 10.284688 9.784516 10.576822 43 H 2.914564 4.322616 4.251005 5.322140 5.296578 44 H 9.593342 8.244556 10.320336 9.074060 10.085461 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146737 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788795 0.000000 33 H 8.381931 3.255966 0.000000 34 H 10.008986 2.600700 1.779371 0.000000 35 H 8.253066 3.058782 4.262082 4.741859 0.000000 36 H 9.983821 2.497252 4.715033 4.522369 1.776206 37 H 9.032248 2.474151 4.856137 4.871244 1.774243 38 H 8.734563 4.031691 2.595469 3.460912 3.485375 39 H 10.537624 4.316158 4.524807 4.583236 3.536806 40 H 13.947512 4.492453 6.144166 4.647957 6.436789 41 H 13.010789 5.802716 6.595951 6.117773 5.550466 42 H 11.854607 4.892620 3.584330 2.543418 6.828024 43 H 6.630581 5.142603 4.653982 5.377111 5.922947 44 H 11.073221 6.955243 4.764857 5.186556 7.110677 45 H 4.579425 6.841235 5.857561 7.035066 6.727587 46 H 4.595303 5.568498 4.589974 6.084838 3.764470 47 H 2.674648 8.952499 7.679112 9.101272 8.210225 48 H 2.674653 8.044138 6.782403 8.410736 6.042617 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.982817 4.816676 0.000000 39 H 3.161963 4.703482 2.407632 0.000000 40 H 4.931745 6.133634 6.047648 4.950171 0.000000 41 H 4.514279 6.281908 4.762547 2.499037 4.299195 42 H 6.394134 7.165873 4.506812 5.344470 4.652654 43 H 6.815833 5.598861 6.651096 8.332558 9.348722 44 H 7.244152 8.325830 3.662557 4.640798 7.107302 45 H 8.026532 6.781244 7.418397 9.290154 11.169117 46 H 5.485026 4.852848 4.466709 6.038803 9.507843 47 H 9.749714 8.557198 8.798591 10.735924 13.276557 48 H 7.810290 7.145226 6.522316 8.103548 11.935170 41 42 43 44 45 41 H 0.000000 42 H 6.217632 0.000000 43 H 10.473563 7.597282 0.000000 44 H 5.767599 4.166306 9.282446 0.000000 45 H 11.639693 9.144886 2.246493 10.012351 0.000000 46 H 8.494034 8.085560 4.795914 7.557363 4.296970 47 H 13.190969 11.066821 4.697759 11.212845 2.451857 48 H 10.535509 10.230240 6.345085 9.101515 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760230 0.0623329 0.0596375 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4228035333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 3427 3132. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3131 590. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 4 cycles NFock= 4 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 0.000000479 -0.000002874 -0.000001976 2 9 0.000000289 -0.000002230 -0.000000765 3 9 -0.000000197 0.000001147 -0.000000209 4 8 -0.000000218 0.000001386 0.000000588 5 7 -0.000000039 -0.000000970 0.000002628 6 7 0.000000014 -0.000000181 -0.000001277 7 7 -0.000000306 0.000000177 0.000003653 8 7 -0.000000204 -0.000001032 0.000004812 9 7 -0.000000373 0.000002458 0.000000002 10 6 -0.000000065 0.000000050 0.000000082 11 6 0.000000180 -0.000000398 -0.000001516 12 6 0.000000067 -0.000001210 0.000001189 13 6 -0.000000113 0.000000277 0.000000010 14 6 0.000000012 0.000001002 -0.000002634 15 6 0.000000156 -0.000000985 -0.000001550 16 6 0.000000246 -0.000000781 -0.000000408 17 6 -0.000000170 0.000001763 0.000000406 18 6 0.000000270 -0.000001045 -0.000001302 19 6 0.000000103 -0.000000572 -0.000000418 20 6 -0.000000227 0.000002086 0.000000222 21 6 0.000000151 -0.000001947 0.000003519 22 6 0.000000407 -0.000002552 -0.000001690 23 6 -0.000000091 0.000000886 -0.000000096 24 6 0.000000112 -0.000000315 -0.000001080 25 6 -0.000000253 0.000000161 0.000004722 26 6 0.000000216 -0.000001137 -0.000001181 27 6 -0.000000131 0.000001237 -0.000000659 28 6 0.000000074 -0.000000450 -0.000000861 29 6 -0.000000273 0.000001979 -0.000000473 30 6 -0.000000189 0.000001094 -0.000000474 31 6 0.000000045 0.000001950 -0.000000382 32 1 0.000000287 -0.000001279 -0.000001994 33 1 0.000000081 -0.000001407 0.000001343 34 1 0.000000239 -0.000002379 0.000000803 35 1 -0.000000095 0.000001923 -0.000002264 36 1 -0.000000009 0.000001431 -0.000002694 37 1 0.000000144 0.000000669 -0.000003811 38 1 -0.000000243 0.000001383 0.000001665 39 1 -0.000000370 0.000002670 0.000000619 40 1 0.000000214 -0.000001487 -0.000000745 41 1 -0.000000422 0.000003197 0.000000506 42 1 0.000000136 -0.000002910 0.000003180 43 1 0.000000548 -0.000003457 -0.000001860 44 1 -0.000000462 0.000001042 0.000005634 45 1 0.000000328 -0.000002354 -0.000001484 46 1 -0.000000192 0.000001882 -0.000000634 47 1 0.000000205 -0.000001067 -0.000001007 48 1 -0.000000360 0.000003174 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 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 0.000000204 RMS 0.000000031 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 60 DE= -4.14D-11 DEPred=-2.19D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00203 0.00249 0.00388 0.00464 Eigenvalues --- 0.00556 0.00998 0.01232 0.01423 0.01517 Eigenvalues --- 0.01812 0.01926 0.01956 0.02064 0.02073 Eigenvalues --- 0.02137 0.02153 0.02163 0.02171 0.02196 Eigenvalues --- 0.02199 0.02207 0.02218 0.02222 0.02238 Eigenvalues --- 0.02249 0.02269 0.02277 0.02292 0.02483 Eigenvalues --- 0.02522 0.02651 0.02904 0.03902 0.04730 Eigenvalues --- 0.04882 0.04963 0.05536 0.05603 0.05692 Eigenvalues --- 0.05744 0.05904 0.06425 0.06607 0.07142 Eigenvalues --- 0.07517 0.08188 0.08968 0.09323 0.12271 Eigenvalues --- 0.13768 0.14154 0.15063 0.15973 0.15987 Eigenvalues --- 0.15998 0.16003 0.16005 0.16020 0.16023 Eigenvalues --- 0.16038 0.16118 0.16592 0.16758 0.17282 Eigenvalues --- 0.17885 0.18695 0.19292 0.21373 0.21943 Eigenvalues --- 0.22525 0.22696 0.23271 0.23671 0.24195 Eigenvalues --- 0.24344 0.24594 0.24782 0.24985 0.25058 Eigenvalues --- 0.25164 0.25786 0.25939 0.26667 0.27656 Eigenvalues --- 0.28285 0.28982 0.29388 0.30817 0.31922 Eigenvalues --- 0.32045 0.32766 0.33863 0.34451 0.34486 Eigenvalues --- 0.34541 0.34635 0.34802 0.35170 0.35327 Eigenvalues --- 0.35409 0.35439 0.35462 0.35523 0.35586 Eigenvalues --- 0.35641 0.35654 0.35924 0.36109 0.36266 Eigenvalues --- 0.37377 0.41317 0.41932 0.42531 0.43014 Eigenvalues --- 0.43222 0.44200 0.45303 0.46270 0.46396 Eigenvalues --- 0.46851 0.46964 0.47630 0.47706 0.48163 Eigenvalues --- 0.48890 0.49538 0.50606 0.52134 0.53377 Eigenvalues --- 0.53812 0.55379 0.56870 0.57541 0.61509 Eigenvalues --- 0.63087 0.66164 1.27148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-9.50644416D-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: 0.65824 0.34176 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 0.00000 -0.00000 0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65394 0.00000 0.00000 -0.00000 -0.00000 2.65394 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 -0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 -0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 -0.00000 0.00000 0.00000 2.61654 R30 2.62893 0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 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A18 1.92038 -0.00000 0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 0.00000 -0.00000 0.00000 0.00000 1.90047 A20 1.87278 -0.00000 -0.00000 0.00000 0.00000 1.87278 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 0.00000 0.00000 -0.00000 -0.00000 1.89321 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87754 A24 1.89622 0.00000 0.00000 0.00000 0.00000 1.89622 A25 1.94583 -0.00000 -0.00000 0.00000 -0.00000 1.94583 A26 1.90580 -0.00000 -0.00000 -0.00000 -0.00000 1.90580 A27 2.14683 -0.00000 -0.00000 0.00000 0.00000 2.14683 A28 2.10647 -0.00000 0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 0.00000 0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 0.00000 -0.00000 0.00000 0.00000 1.92527 A31 1.93063 0.00000 -0.00000 0.00000 0.00000 1.93063 A32 1.92005 0.00000 -0.00000 0.00000 0.00000 1.92005 A33 1.89954 -0.00000 0.00000 -0.00000 -0.00000 1.89954 A34 1.89642 -0.00000 0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A38 2.19141 -0.00000 -0.00000 -0.00000 -0.00000 2.19141 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 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 2.05652 0.00000 -0.00000 0.00000 0.00000 2.05652 A44 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A45 2.00047 0.00000 0.00000 -0.00000 0.00000 2.00047 A46 2.07748 0.00000 -0.00000 0.00000 -0.00000 2.07748 A47 2.20524 -0.00000 0.00000 -0.00000 0.00000 2.20524 A48 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11054 A50 2.12402 0.00000 -0.00000 0.00000 0.00000 2.12402 A51 2.06654 -0.00000 -0.00000 0.00000 0.00000 2.06654 A52 2.12154 0.00000 0.00000 -0.00000 0.00000 2.12154 A53 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A54 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A55 2.14389 0.00000 0.00000 -0.00000 -0.00000 2.14389 A56 2.21243 -0.00000 -0.00000 0.00000 0.00000 2.21243 A57 1.92232 -0.00000 -0.00000 0.00000 -0.00000 1.92232 A58 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A59 2.25462 -0.00000 -0.00000 -0.00000 -0.00000 2.25462 A60 2.06896 0.00000 -0.00000 0.00000 0.00000 2.06896 A61 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A62 2.12941 -0.00000 0.00000 -0.00000 -0.00000 2.12941 A63 2.12514 -0.00000 0.00000 -0.00000 -0.00000 2.12514 A64 2.08552 0.00000 -0.00000 0.00000 -0.00000 2.08552 A65 2.07252 0.00000 0.00000 0.00000 0.00000 2.07252 A66 2.00197 -0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12297 0.00000 -0.00000 0.00000 0.00000 2.12297 A68 2.15824 0.00000 0.00000 -0.00000 -0.00000 2.15824 A69 2.10955 0.00000 -0.00000 0.00000 -0.00000 2.10955 A70 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A71 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A72 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A73 2.07364 0.00000 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0.00000 -0.73040 D7 1.39088 0.00000 0.00000 0.00000 0.00000 1.39089 D8 3.10531 0.00000 0.00000 -0.00000 0.00000 3.10531 D9 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D10 -0.98486 -0.00000 0.00000 -0.00000 -0.00000 -0.98487 D11 1.10143 -0.00000 0.00000 -0.00000 -0.00000 1.10143 D12 -3.12233 -0.00000 0.00000 -0.00000 -0.00000 -3.12233 D13 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11174 D14 -2.08515 -0.00000 0.00000 -0.00000 -0.00000 -2.08515 D15 -0.02572 0.00000 0.00000 -0.00000 -0.00000 -0.02572 D16 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D17 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D18 -3.10565 -0.00000 -0.00000 0.00000 -0.00000 -3.10565 D19 0.04334 -0.00000 -0.00000 0.00000 -0.00000 0.04334 D20 -0.00805 0.00000 0.00000 0.00000 0.00000 -0.00805 D21 -3.12406 0.00000 0.00000 0.00000 0.00000 -3.12406 D22 0.00504 -0.00000 -0.00000 -0.00000 -0.00000 0.00504 D23 -3.13749 -0.00000 0.00000 -0.00000 -0.00000 -3.13749 D24 0.00514 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.11721 D61 1.06342 0.00000 0.00000 -0.00000 -0.00000 1.06342 D62 -1.02534 -0.00000 0.00000 -0.00000 -0.00000 -1.02534 D63 1.91819 0.00000 0.00001 -0.00001 -0.00000 1.91818 D64 -1.25070 0.00000 0.00001 -0.00001 -0.00001 -1.25071 D65 -2.18488 0.00000 0.00001 -0.00001 -0.00001 -2.18489 D66 0.92941 -0.00000 0.00001 -0.00001 -0.00001 0.92940 D67 -0.11972 0.00000 0.00001 -0.00001 -0.00001 -0.11973 D68 2.99457 -0.00000 0.00001 -0.00001 -0.00001 2.99456 D69 -0.00176 0.00000 -0.00000 0.00000 0.00000 -0.00176 D70 3.14074 0.00000 -0.00000 0.00000 0.00000 3.14074 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 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D74 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 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 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D79 0.00210 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 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D86 3.13871 -0.00000 0.00000 0.00000 0.00000 3.13871 D87 -3.14025 0.00000 -0.00000 0.00000 0.00000 -3.14025 D88 -0.00187 0.00000 0.00000 0.00000 0.00000 -0.00187 D89 -3.11779 0.00000 0.00002 0.00001 0.00003 -3.11777 D90 0.02406 0.00000 0.00002 0.00001 0.00003 0.02409 D91 0.02275 0.00000 0.00002 0.00001 0.00003 0.02278 D92 -3.11858 0.00000 0.00003 0.00000 0.00003 -3.11855 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 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 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 3.13805 -0.00000 -0.00000 0.00000 0.00000 3.13805 D101 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D102 0.00216 0.00000 0.00000 -0.00000 0.00000 0.00216 D103 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00029 D104 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D105 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14132 D106 0.00074 0.00000 -0.00000 0.00000 -0.00000 0.00074 D107 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14060 0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D109 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D111 3.13963 -0.00000 -0.00000 -0.00000 -0.00000 3.13962 D112 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D113 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D114 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D115 3.14041 0.00000 -0.00000 0.00000 0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14096 -0.00000 -0.00000 -0.00000 -0.00000 3.14096 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D122 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 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 0.000017 0.000004 NO Predicted change in Energy=-5.296662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701803 2.561327 2 9 0 -3.564246 -1.135618 1.728443 3 9 0 -6.998807 -1.092800 -1.443535 4 8 0 -0.864745 0.296239 -1.249975 5 7 0 -2.135492 2.031959 0.742198 6 7 0 1.550917 -1.020051 0.227158 7 7 0 -1.833432 2.739964 -0.366305 8 7 0 -3.515208 3.729898 0.758994 9 7 0 8.659156 0.912060 -1.677940 10 6 0 -1.554876 -0.207069 -0.135190 11 6 0 -0.884135 -1.560275 0.255175 12 6 0 -1.433954 0.798784 1.032343 13 6 0 -3.029923 -0.450658 -0.476123 14 6 0 -0.801619 -2.504739 -0.945134 15 6 0 0.479661 -1.381939 0.865335 16 6 0 -3.962320 -0.898741 0.460020 17 6 0 -3.507816 -0.232484 -1.769783 18 6 0 2.650892 -0.965775 1.052955 19 6 0 -5.297011 -1.122058 0.166956 20 6 0 -4.838944 -0.442723 -2.115101 21 6 0 -3.139721 2.632629 1.396842 22 6 0 2.402112 -1.304648 2.359965 23 6 0 -5.712467 -0.884499 -1.134358 24 6 0 3.947687 -0.566704 0.488199 25 6 0 -2.690699 3.745935 -0.313088 26 6 0 5.110938 -0.519303 1.271011 27 6 0 4.033239 -0.222236 -0.868496 28 6 0 6.322955 -0.140045 0.719938 29 6 0 5.240400 0.158547 -1.431380 30 6 0 6.394686 0.201859 -0.638245 31 6 0 7.642991 0.593386 -1.211430 32 1 0 -1.525475 -2.012163 1.018107 33 1 0 -0.376760 1.029773 1.186533 34 1 0 -1.850113 0.392439 1.954125 35 1 0 -0.146603 -2.087185 -1.711221 36 1 0 -1.792593 -2.665265 -1.377382 37 1 0 -0.401471 -3.472685 -0.632625 38 1 0 -1.066337 1.250131 -1.305932 39 1 0 -2.801647 0.104976 -2.520022 40 1 0 -5.984068 -1.468795 0.929563 41 1 0 -5.197504 -0.270240 -3.123567 42 1 0 -3.552429 2.246683 2.318646 43 1 0 3.084735 -1.344392 3.196735 44 1 0 -2.712064 4.513904 -1.074229 45 1 0 5.076473 -0.781826 2.323102 46 1 0 3.134819 -0.257599 -1.474149 47 1 0 7.216299 -0.107272 1.334302 48 1 0 5.295545 0.423238 -2.481988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430792 0.000000 3 F 8.744294 4.675413 0.000000 4 O 4.596459 4.267140 6.292345 0.000000 5 N 5.057625 3.612141 6.180080 2.931941 0.000000 6 N 2.560016 5.332177 8.711733 3.122493 4.813486 7 N 5.914169 4.733267 6.521626 2.773268 1.349552 8 N 7.137833 4.961399 6.343896 4.780264 2.187897 9 N 9.346089 12.853326 15.787534 9.553381 11.119158 10 C 3.849743 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087693 6.363440 2.390083 3.835002 12 C 3.655527 2.960509 6.377747 2.405311 1.448123 13 C 5.008353 2.369553 4.135248 2.417581 2.906494 14 C 3.917814 4.081007 6.375509 2.818224 5.020751 15 C 1.747025 4.142320 7.832111 3.016329 4.302195 16 C 5.222235 1.350359 3.589072 3.734571 3.464957 17 C 6.249101 3.613366 3.610208 2.745099 3.649798 18 C 2.535378 6.254045 9.968214 4.388151 5.656187 19 C 6.530113 2.332573 2.343213 4.864590 4.502658 20 C 7.395738 4.108258 2.353425 4.133856 4.647243 21 C 5.939503 3.806555 6.069524 4.199985 1.340835 22 C 1.710515 6.002068 10.143410 5.125120 5.860031 23 C 7.489789 3.587972 1.339272 4.990783 4.982163 24 C 3.975909 7.634855 11.128077 5.188971 6.619866 25 C 7.055669 5.362881 6.576554 4.014009 2.087965 26 C 4.698512 8.709070 12.423509 6.536762 7.700605 27 C 4.972797 8.080851 11.081273 4.940101 6.762320 28 C 6.072994 9.988243 13.529882 7.465516 8.732893 29 C 6.289767 9.443577 12.303016 6.109392 7.914411 30 C 6.761451 10.323293 13.479996 7.285771 8.832827 31 C 8.185782 11.714712 14.740399 8.513011 10.074963 32 H 2.767352 2.330128 6.071431 3.302950 4.099167 33 H 3.259209 3.891356 7.434654 2.590902 2.072425 34 H 3.393833 2.307411 6.345004 3.353574 2.058697 35 H 4.382705 4.941361 6.929153 2.531637 5.190597 36 H 4.786374 3.889052 5.438905 3.106065 5.164699 37 H 3.829432 4.586902 7.060189 3.847146 5.932797 38 H 5.193338 4.597693 6.379849 0.976566 2.439095 39 H 6.457771 4.491111 4.495514 2.324046 3.846961 40 H 6.933420 2.569971 2.608191 5.837224 5.205951 41 H 8.351467 5.192148 2.596884 4.754371 5.442442 42 H 5.845105 3.433429 6.097842 4.874724 2.130494 43 H 2.445364 6.812373 11.102848 6.169546 6.683956 44 H 7.990127 6.363826 7.067368 4.607838 3.129200 45 H 4.429055 8.668380 12.652931 7.016208 7.901207 46 H 4.904633 7.476964 10.168032 4.043947 6.158770 47 H 6.771540 10.836651 14.517469 8.493797 9.611602 48 H 7.113902 9.932455 12.430923 6.283563 8.258551 6 7 8 9 10 6 N 0.000000 7 N 5.093498 0.000000 8 N 6.964947 2.252696 0.000000 9 N 7.608516 10.731077 12.731614 0.000000 10 C 3.230818 2.969177 4.488004 10.390331 0.000000 11 C 2.494415 4.447410 5.929782 10.046083 1.559950 12 C 3.586912 2.425691 3.605242 10.451284 1.545800 13 C 4.669359 3.409358 4.386122 11.829452 1.533406 14 C 3.018774 5.376484 7.009872 10.085524 2.550037 15 C 1.298392 4.884405 6.488540 8.867628 2.553567 16 C 5.519486 4.295945 4.659784 12.928709 2.574581 17 C 5.495345 3.689005 4.700557 12.221032 2.546864 18 C 1.376529 5.987985 7.756065 6.861727 4.435742 19 C 6.848953 5.214975 5.202577 14.223779 3.864204 20 C 6.830067 4.713903 5.236742 13.572961 3.841964 21 C 6.059069 2.196953 1.323571 12.313738 3.594822 22 C 2.313956 6.459974 7.932492 7.769754 4.805021 23 C 7.391134 5.364099 5.450265 14.493677 4.329297 24 C 2.453196 6.714578 8.615620 5.392295 5.549428 25 C 6.402952 1.322769 1.352565 11.777643 4.116793 26 C 3.743544 7.843971 9.629551 4.830628 6.819675 27 C 2.828231 6.591256 8.674511 4.831245 5.636045 28 C 4.877457 8.717856 10.572012 3.509213 7.924390 29 C 4.213327 7.605077 9.706336 3.509482 6.927450 30 C 5.069919 8.614978 10.611566 2.590980 7.975953 31 C 6.464215 9.753185 11.756942 1.162659 9.295148 32 H 3.327774 4.959248 6.082552 10.933731 2.142270 33 H 2.972897 2.730925 4.162129 9.479813 2.159789 34 H 4.067499 3.300840 3.916569 11.131336 2.193584 35 H 2.788847 5.287301 7.161558 9.302579 2.828770 36 H 4.057135 5.499131 6.959139 11.051093 2.764467 37 H 3.250610 6.381100 7.969264 10.119962 3.498861 38 H 3.788682 1.921180 4.050942 9.738475 1.932031 39 H 5.268538 3.538233 4.939754 11.520004 2.709102 40 H 7.580946 6.051504 5.757670 15.062920 4.726879 41 H 7.571708 5.289688 5.822843 13.981942 4.712020 42 H 6.410150 3.226026 2.152633 12.918078 4.004052 43 H 3.358003 7.318852 8.674691 7.741331 5.824193 44 H 7.105721 2.102383 2.149514 11.943299 4.950603 45 H 4.108439 8.208696 9.829500 5.631448 7.095656 46 H 2.446328 5.907302 8.069072 5.650481 4.877356 47 H 5.844270 9.638281 11.411402 3.492060 8.893980 48 H 4.841982 7.788815 9.953257 3.492752 7.268632 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066685 0.000000 15 C 1.504671 2.906091 3.870913 2.485992 0.000000 16 C 3.155125 3.098674 1.395172 3.813622 4.486530 17 C 3.570320 3.635427 1.396258 3.628593 4.915797 18 C 3.672370 4.449726 5.905513 4.275583 2.218702 19 C 4.435459 4.400198 2.450309 4.832918 5.824535 20 C 4.744223 4.800177 2.441080 4.681957 6.168685 21 C 4.896072 2.530906 3.609254 6.110984 5.431314 22 C 3.910870 4.571915 6.187059 4.756868 2.436332 23 C 5.069544 5.082688 2.795985 5.174689 6.525999 24 C 4.938419 5.578773 7.044886 5.326005 3.582463 25 C 5.634046 3.474952 4.213437 6.560414 6.142878 26 C 6.168990 6.680563 8.326512 6.619032 4.728365 27 C 5.218578 5.877574 7.077740 5.347107 4.120558 28 C 7.360381 7.819759 9.434160 7.689200 5.975578 29 C 6.580938 7.143307 8.347568 6.620840 5.505691 30 C 7.542184 8.027128 9.448562 7.694586 6.305290 31 C 8.916337 9.352413 10.749037 8.998929 7.715449 32 H 1.094343 2.812473 2.633322 2.149632 2.107390 33 H 2.798787 1.093064 3.463434 4.149372 2.579337 34 H 2.762723 1.089948 2.829995 4.230683 3.124376 35 H 2.165248 4.184881 3.537968 1.091002 2.743760 36 H 2.170609 4.234978 2.692162 1.092994 3.440907 37 H 2.162976 4.699318 4.008229 1.093024 2.718731 38 H 3.220037 2.409644 2.727075 3.781441 3.745971 39 H 3.761866 3.869270 2.130343 3.645682 4.943534 40 H 5.145142 5.084881 3.426299 5.607623 6.464631 41 H 5.628965 5.707776 3.426356 5.390952 7.026906 42 H 5.086319 2.870353 3.919107 6.387114 5.615760 43 H 4.944827 5.449436 7.188720 5.797002 3.496177 44 H 6.481072 4.457951 5.010553 7.275150 6.979253 45 H 6.356976 6.822759 8.582481 6.942749 4.859620 46 H 4.565032 5.317154 6.247990 4.563446 3.713110 47 H 8.300167 8.702815 10.410602 8.673563 6.872191 48 H 7.043779 7.601165 8.608171 6.936165 6.136446 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640078 6.814341 0.000000 19 C 1.384615 2.782718 7.998661 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744980 4.286244 6.826270 4.501577 4.967786 22 C 6.654362 7.289142 1.372954 8.007441 8.555818 23 C 2.367544 2.385241 8.645041 1.386527 1.385664 24 C 7.917022 7.797096 1.469654 9.266933 9.165011 25 C 4.877267 4.314796 7.252509 5.542622 5.040542 26 C 9.117328 9.143938 2.509723 10.483685 10.510555 27 C 8.133362 7.594731 2.481071 9.430558 8.962047 28 C 10.316494 10.141563 3.778462 11.674492 11.520289 29 C 9.454380 8.763487 3.760528 10.734601 10.120384 30 C 10.473064 9.976400 4.270775 11.793934 11.348614 31 C 11.819620 11.195280 5.699077 13.125789 12.557422 32 H 2.736673 3.856068 4.305600 3.967521 4.822781 33 H 4.135604 4.487383 3.628600 5.466149 5.742832 34 H 2.891524 4.123833 4.787055 4.167587 5.117539 35 H 4.548228 3.839413 4.089525 5.566482 4.988531 36 H 3.347293 3.002397 5.342225 4.128851 3.842418 37 H 4.527549 4.630486 4.294496 5.489179 5.574009 38 H 4.015340 2.893808 4.928730 5.069052 4.213440 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650479 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400446 1.084121 42 H 3.676437 4.781581 7.099511 4.361393 5.342858 43 H 7.572925 8.328527 2.219766 8.915305 9.581926 44 H 5.763140 4.862635 7.956953 6.323493 5.493194 45 H 9.229546 9.525938 2.744185 10.600655 10.868677 46 H 7.383864 6.649257 2.668699 8.633439 8.001624 47 H 11.240654 11.165020 4.653937 12.608546 12.543517 48 H 9.803627 8.856431 4.628106 11.027560 10.178033 21 22 23 24 25 21 C 0.000000 22 C 6.865978 0.000000 23 C 5.039464 8.844954 0.000000 24 C 7.828966 2.537099 9.800625 0.000000 25 C 2.089243 7.654432 5.589856 7.956701 0.000000 26 C 8.833112 3.023297 11.093478 1.402923 9.031454 27 C 8.045705 3.775600 9.771800 1.402355 7.827273 28 C 9.883732 4.406700 12.200165 2.424385 9.869850 29 C 9.184027 4.956926 11.006428 2.425259 8.776233 30 C 10.047643 5.215312 12.165914 2.801316 9.757583 31 C 11.279560 6.619986 13.437200 4.229636 10.841159 32 H 4.931868 4.210356 4.841037 5.685566 6.023747 33 H 3.201145 3.814262 6.125418 4.662322 3.870493 34 H 2.644259 4.596327 5.107551 6.056680 4.134341 35 H 6.394955 4.866505 5.723466 4.890043 6.515557 36 H 6.130152 5.780536 4.312262 6.390240 6.560702 37 H 6.992253 4.638540 5.929344 5.349406 7.579653 38 H 3.676304 5.656486 5.115917 5.626742 3.139001 39 H 4.673879 7.271892 3.372240 7.419842 4.259043 40 H 5.013017 8.508878 2.162160 9.982400 6.291571 41 H 5.752844 9.428323 2.144633 9.837035 5.505681 42 H 1.081205 6.933269 5.137441 8.216899 3.149026 43 H 7.602642 1.080620 9.816346 2.947143 8.460847 44 H 3.135009 8.473726 6.176471 8.520918 1.081465 45 H 8.945518 2.725236 11.329863 2.165018 9.369049 46 H 7.481033 4.041485 8.875975 2.146418 7.163310 47 H 10.712522 5.065777 13.185271 3.407462 10.756845 48 H 9.543607 5.899327 11.167032 3.408624 8.917653 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806950 6.136972 8.074131 7.515919 8.388942 33 H 5.702771 5.023820 6.817065 6.258194 7.061709 34 H 7.053661 6.554300 8.282862 7.860771 8.644849 35 H 6.244493 4.653956 7.180326 5.843067 7.012807 36 H 7.699213 6.337798 8.754291 7.578906 8.706219 37 H 6.537044 5.503428 7.625866 6.756816 7.725934 38 H 6.923168 5.325870 7.787064 6.401736 7.563831 39 H 8.796058 7.039195 9.685852 8.115573 9.387385 40 H 11.140793 10.253456 12.380320 11.584946 12.588989 41 H 11.208850 9.502330 12.145388 10.582873 11.865015 42 H 9.154351 8.590449 10.284725 9.784521 10.576843 43 H 2.914564 4.322615 4.251005 5.322139 5.296578 44 H 9.593366 8.244541 10.320361 9.074049 10.085470 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146737 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873947 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788795 0.000000 33 H 8.381949 3.255962 0.000000 34 H 10.009003 2.600698 1.779371 0.000000 35 H 8.253062 3.058782 4.262086 4.741860 0.000000 36 H 9.983816 2.497252 4.715035 4.522367 1.776206 37 H 9.032238 2.474152 4.856138 4.871244 1.774243 38 H 8.734566 4.031691 2.595468 3.460912 3.485376 39 H 10.537619 4.316162 4.524806 4.583234 3.536804 40 H 13.947515 4.492453 6.144166 4.647957 6.436780 41 H 13.010781 5.802720 6.595951 6.117771 5.550460 42 H 11.854631 4.892618 3.584331 2.543419 6.828022 43 H 6.630581 5.142604 4.653980 5.377117 5.922949 44 H 11.073231 6.955244 4.764856 5.186556 7.110677 45 H 4.579426 6.841232 5.857596 7.035100 6.727574 46 H 4.595303 5.568499 4.589961 6.084830 3.764481 47 H 2.674648 8.952498 7.679145 9.101303 8.210213 48 H 2.674653 8.044138 6.782402 8.410735 6.042622 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982823 4.816677 0.000000 39 H 3.161970 4.703485 2.407632 0.000000 40 H 4.931734 6.133628 6.047650 4.950171 0.000000 41 H 4.514280 6.281909 4.762548 2.499037 4.299195 42 H 6.394129 7.165871 4.506810 5.344463 4.652654 43 H 6.815834 5.598863 6.651087 8.332555 9.348729 44 H 7.244156 8.325831 3.662556 4.640796 7.107311 45 H 8.026518 6.781218 7.418413 9.290158 11.169129 46 H 5.485035 4.852864 4.466683 6.038786 9.507835 47 H 9.749703 8.557174 8.798605 10.735926 13.276568 48 H 7.810295 7.145233 6.522300 8.103533 11.935163 41 42 43 44 45 41 H 0.000000 42 H 6.217624 0.000000 43 H 10.473563 7.597290 0.000000 44 H 5.767602 4.166306 9.282438 0.000000 45 H 11.639696 9.144935 2.246494 10.012388 0.000000 46 H 8.494019 8.085544 4.795913 7.557329 4.296969 47 H 13.190970 11.066868 4.697759 11.212881 2.451857 48 H 10.535493 10.230234 6.345084 9.101491 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760228 0.0623328 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4225850869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2957. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3317 2989. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3361 2800. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000440 -0.000002908 -0.000001987 2 9 0.000000300 -0.000002233 -0.000000712 3 9 -0.000000133 0.000001156 -0.000000180 4 8 -0.000000187 0.000001328 0.000000541 5 7 -0.000000074 -0.000000972 0.000002716 6 7 0.000000101 -0.000000194 -0.000001288 7 7 -0.000000219 0.000000249 0.000003473 8 7 -0.000000154 -0.000001136 0.000004854 9 7 -0.000000265 0.000002484 -0.000000053 10 6 -0.000000006 -0.000000004 0.000000110 11 6 0.000000123 -0.000000340 -0.000001550 12 6 0.000000075 -0.000001284 0.000001230 13 6 -0.000000056 0.000000339 -0.000000063 14 6 0.000000044 0.000000994 -0.000002651 15 6 0.000000219 -0.000000988 -0.000001482 16 6 0.000000110 -0.000000821 -0.000000336 17 6 -0.000000198 0.000001758 0.000000360 18 6 0.000000169 -0.000001032 -0.000001354 19 6 0.000000116 -0.000000568 -0.000000429 20 6 -0.000000288 0.000002067 0.000000264 21 6 0.000000045 -0.000001860 0.000003579 22 6 0.000000400 -0.000002572 -0.000001684 23 6 -0.000000087 0.000000909 -0.000000146 24 6 0.000000113 -0.000000308 -0.000001087 25 6 -0.000000300 0.000000172 0.000004760 26 6 0.000000259 -0.000001104 -0.000001184 27 6 -0.000000074 0.000001249 -0.000000777 28 6 0.000000103 -0.000000381 -0.000001013 29 6 -0.000000099 0.000001948 -0.000000349 30 6 -0.000000046 0.000001165 -0.000000590 31 6 -0.000000423 0.000001803 -0.000000151 32 1 0.000000279 -0.000001288 -0.000001987 33 1 0.000000081 -0.000001395 0.000001337 34 1 0.000000241 -0.000002376 0.000000804 35 1 -0.000000099 0.000001927 -0.000002253 36 1 -0.000000013 0.000001437 -0.000002687 37 1 0.000000138 0.000000680 -0.000003803 38 1 -0.000000273 0.000001412 0.000001677 39 1 -0.000000351 0.000002665 0.000000606 40 1 0.000000217 -0.000001483 -0.000000756 41 1 -0.000000417 0.000003200 0.000000505 42 1 0.000000162 -0.000002885 0.000003145 43 1 0.000000526 -0.000003469 -0.000001844 44 1 -0.000000455 0.000001024 0.000005626 45 1 0.000000371 -0.000002312 -0.000001460 46 1 -0.000000193 0.000001849 -0.000000609 47 1 0.000000162 -0.000001043 -0.000000995 48 1 -0.000000383 0.000003141 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005626 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 0.000000215 RMS 0.000000033 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 61 DE= -2.41D-11 DEPred=-5.30D-12 R= 4.55D+00 Trust test= 4.55D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00040 0.00197 0.00284 0.00371 0.00467 Eigenvalues --- 0.00564 0.01000 0.01225 0.01425 0.01513 Eigenvalues --- 0.01812 0.01926 0.01958 0.02062 0.02074 Eigenvalues --- 0.02137 0.02155 0.02168 0.02169 0.02193 Eigenvalues --- 0.02198 0.02208 0.02217 0.02222 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02293 0.02483 Eigenvalues --- 0.02522 0.02661 0.02913 0.03904 0.04719 Eigenvalues --- 0.04860 0.04961 0.05527 0.05609 0.05696 Eigenvalues --- 0.05705 0.05910 0.06425 0.06634 0.07227 Eigenvalues --- 0.07516 0.08178 0.08976 0.09326 0.12332 Eigenvalues --- 0.13728 0.14663 0.15054 0.15932 0.15977 Eigenvalues --- 0.15998 0.16002 0.16003 0.16015 0.16023 Eigenvalues --- 0.16028 0.16116 0.16599 0.16801 0.17212 Eigenvalues --- 0.17781 0.18645 0.19968 0.20990 0.21944 Eigenvalues --- 0.22523 0.22779 0.23236 0.23684 0.24042 Eigenvalues --- 0.24353 0.24574 0.24788 0.24986 0.25041 Eigenvalues --- 0.25173 0.25762 0.25916 0.26662 0.27623 Eigenvalues --- 0.28330 0.28348 0.29389 0.30723 0.31862 Eigenvalues --- 0.31999 0.32895 0.33791 0.34450 0.34483 Eigenvalues --- 0.34543 0.34590 0.34790 0.35168 0.35349 Eigenvalues --- 0.35408 0.35428 0.35460 0.35520 0.35564 Eigenvalues --- 0.35610 0.35661 0.35912 0.36064 0.36266 Eigenvalues --- 0.37370 0.41317 0.41989 0.42690 0.42933 Eigenvalues --- 0.43252 0.44267 0.45345 0.46230 0.46385 Eigenvalues --- 0.46673 0.46903 0.47596 0.47704 0.48208 Eigenvalues --- 0.48875 0.49494 0.50374 0.51974 0.53354 Eigenvalues --- 0.53718 0.54932 0.56777 0.57584 0.61615 Eigenvalues --- 0.62963 0.66194 1.27316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.42619012D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28315 0.71685 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 0.00000 -0.00000 3.30140 R2 3.23241 0.00000 -0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 -0.00000 0.00000 0.00000 2.53086 R5 2.65394 0.00000 0.00000 -0.00000 0.00000 2.65394 R6 1.84544 0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 -0.00000 0.00000 2.45361 R11 2.60126 0.00000 -0.00000 0.00000 0.00000 2.60126 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 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 -0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 0.00000 -0.00000 2.61654 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 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61853 -0.00000 -0.00000 0.00000 -0.00000 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 2.04207 0.00000 -0.00000 0.00000 -0.00000 2.04207 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65007 0.00000 0.00000 -0.00000 0.00000 2.65007 R42 2.04367 0.00000 -0.00000 0.00000 0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 -0.00000 -0.00000 0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69914 -0.00000 -0.00000 0.00000 -0.00000 2.69914 A1 1.56373 0.00000 -0.00000 0.00000 0.00000 1.56373 A2 1.86931 -0.00000 -0.00000 0.00000 -0.00000 1.86931 A3 2.09774 0.00000 0.00000 -0.00000 0.00000 2.09774 A4 1.91096 0.00000 0.00000 0.00000 0.00000 1.91096 A5 2.27378 -0.00000 -0.00000 0.00000 -0.00000 2.27378 A6 1.95565 -0.00000 -0.00000 0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 -0.00000 0.00000 -0.00000 1.79351 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 1.90863 0.00000 0.00000 0.00000 0.00000 1.90863 A14 1.92468 0.00000 0.00000 -0.00000 0.00000 1.92468 A15 1.94170 0.00000 0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 -0.00000 0.00000 -0.00000 0.00000 1.96967 A17 1.85529 -0.00000 -0.00000 0.00000 0.00000 1.85529 A18 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A19 1.90047 -0.00000 -0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 0.00000 -0.00000 0.00000 -0.00000 1.87278 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89321 -0.00000 0.00000 -0.00000 -0.00000 1.89321 A23 1.87754 -0.00000 -0.00000 0.00000 -0.00000 1.87753 A24 1.89622 -0.00000 -0.00000 0.00000 -0.00000 1.89622 A25 1.94583 -0.00000 0.00000 -0.00000 -0.00000 1.94583 A26 1.90580 0.00000 0.00000 -0.00000 -0.00000 1.90580 A27 2.14683 0.00000 -0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 -0.00000 0.00000 -0.00000 0.00000 2.10647 A29 2.02988 0.00000 0.00000 0.00000 0.00000 2.02988 A30 1.92527 -0.00000 -0.00000 0.00000 0.00000 1.92527 A31 1.93063 -0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92005 0.00000 -0.00000 0.00000 0.00000 1.92005 A33 1.89954 0.00000 0.00000 -0.00000 -0.00000 1.89954 A34 1.89642 0.00000 0.00000 -0.00000 0.00000 1.89642 A35 1.89118 0.00000 0.00000 -0.00000 0.00000 1.89118 A36 1.98258 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.585832D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701809 2.561322 2 9 0 -3.564245 -1.135620 1.728442 3 9 0 -6.998809 -1.092796 -1.443532 4 8 0 -0.864747 0.296240 -1.249976 5 7 0 -2.135491 2.031958 0.742201 6 7 0 1.550917 -1.020051 0.227156 7 7 0 -1.833434 2.739963 -0.366303 8 7 0 -3.515205 3.729898 0.759003 9 7 0 8.659158 0.912059 -1.677937 10 6 0 -1.554876 -0.207070 -0.135191 11 6 0 -0.884135 -1.560276 0.255171 12 6 0 -1.433953 0.798782 1.032343 13 6 0 -3.029924 -0.450658 -0.476123 14 6 0 -0.801619 -2.504737 -0.945140 15 6 0 0.479661 -1.381941 0.865331 16 6 0 -3.962319 -0.898741 0.460020 17 6 0 -3.507817 -0.232482 -1.769783 18 6 0 2.650892 -0.965776 1.052953 19 6 0 -5.297011 -1.122057 0.166957 20 6 0 -4.838946 -0.442719 -2.115100 21 6 0 -3.139717 2.632628 1.396849 22 6 0 2.402111 -1.304652 2.359962 23 6 0 -5.712469 -0.884496 -1.134357 24 6 0 3.947686 -0.566704 0.488198 25 6 0 -2.690700 3.745936 -0.313082 26 6 0 5.110933 -0.519282 1.271016 27 6 0 4.033245 -0.222256 -0.868502 28 6 0 6.322951 -0.140024 0.719944 29 6 0 5.240406 0.158526 -1.431385 30 6 0 6.394687 0.201858 -0.638244 31 6 0 7.642992 0.593385 -1.211428 32 1 0 -1.525475 -2.012166 1.018102 33 1 0 -0.376759 1.029771 1.186532 34 1 0 -1.850111 0.392436 1.954125 35 1 0 -0.146603 -2.087182 -1.711226 36 1 0 -1.792593 -2.665262 -1.377390 37 1 0 -0.401472 -3.472684 -0.632633 38 1 0 -1.066339 1.250133 -1.305932 39 1 0 -2.801649 0.104980 -2.520022 40 1 0 -5.984067 -1.468795 0.929563 41 1 0 -5.197507 -0.270234 -3.123565 42 1 0 -3.552423 2.246682 2.318654 43 1 0 3.084735 -1.344399 3.196732 44 1 0 -2.712066 4.513905 -1.074222 45 1 0 5.076463 -0.781787 2.323112 46 1 0 3.134828 -0.257635 -1.474159 47 1 0 7.216291 -0.107235 1.334313 48 1 0 5.295555 0.423201 -2.481996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430790 0.000000 3 F 8.744292 4.675413 0.000000 4 O 4.596460 4.267140 6.292345 0.000000 5 N 5.057625 3.612140 6.180080 2.931941 0.000000 6 N 2.560016 5.332176 8.711734 3.122495 4.813485 7 N 5.914170 4.733266 6.521624 2.773268 1.349552 8 N 7.137832 4.961399 6.343898 4.780265 2.187897 9 N 9.346089 12.853326 15.787537 9.553384 11.119159 10 C 3.849742 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087694 6.363440 2.390083 3.835002 12 C 3.655527 2.960509 6.377747 2.405311 1.448123 13 C 5.008352 2.369553 4.135248 2.417581 2.906494 14 C 3.917814 4.081008 6.375510 2.818223 5.020751 15 C 1.747025 4.142319 7.832111 3.016330 4.302195 16 C 5.222234 1.350359 3.589072 3.734571 3.464957 17 C 6.249101 3.613366 3.610208 2.745099 3.649799 18 C 2.535378 6.254043 9.968215 4.388152 5.656186 19 C 6.530111 2.332573 2.343213 4.864590 4.502658 20 C 7.395737 4.108258 2.353425 4.133856 4.647243 21 C 5.939502 3.806556 6.069526 4.199986 1.340835 22 C 1.710515 6.002066 10.143409 5.125121 5.860029 23 C 7.489788 3.587972 1.339272 4.990783 4.982163 24 C 3.975909 7.634853 11.128078 5.188972 6.619865 25 C 7.055669 5.362880 6.576553 4.014010 2.087965 26 C 4.698512 8.709065 12.423507 6.536759 7.700593 27 C 4.972798 8.080854 11.081277 4.940109 6.762333 28 C 6.072994 9.988239 13.529881 7.465514 8.732882 29 C 6.289767 9.443580 12.303021 6.109399 7.914422 30 C 6.761451 10.323293 13.479998 7.285774 8.832827 31 C 8.185782 11.714712 14.740401 8.513014 10.074964 32 H 2.767352 2.330128 6.071430 3.302950 4.099168 33 H 3.259210 3.891356 7.434654 2.590901 2.072425 34 H 3.393832 2.307411 6.345004 3.353574 2.058697 35 H 4.382705 4.941362 6.929155 2.531636 5.190597 36 H 4.786374 3.889054 5.438907 3.106063 5.164699 37 H 3.829433 4.586903 7.060190 3.847145 5.932797 38 H 5.193340 4.597693 6.379847 0.976566 2.439096 39 H 6.457771 4.491111 4.495514 2.324046 3.846961 40 H 6.933418 2.569971 2.608191 5.837224 5.205950 41 H 8.351466 5.192148 2.596884 4.754371 5.442443 42 H 5.845102 3.433432 6.097847 4.874725 2.130494 43 H 2.445364 6.812371 11.102847 6.169547 6.683956 44 H 7.990127 6.363825 7.067366 4.607839 3.129200 45 H 4.429055 8.668372 12.652926 7.016201 7.901185 46 H 4.904633 7.476971 10.168040 4.043962 6.158795 47 H 6.771540 10.836645 14.517466 8.493792 9.611585 48 H 7.113902 9.932460 12.430931 6.283574 8.258571 6 7 8 9 10 6 N 0.000000 7 N 5.093499 0.000000 8 N 6.964946 2.252696 0.000000 9 N 7.608516 10.731081 12.731614 0.000000 10 C 3.230818 2.969176 4.488005 10.390332 0.000000 11 C 2.494415 4.447410 5.929783 10.046083 1.559950 12 C 3.586911 2.425691 3.605242 10.451284 1.545800 13 C 4.669359 3.409356 4.386124 11.829454 1.533406 14 C 3.018774 5.376483 7.009874 10.085524 2.550037 15 C 1.298392 4.884406 6.488540 8.867628 2.553567 16 C 5.519486 4.295944 4.659786 12.928710 2.574581 17 C 5.495346 3.689003 4.700560 12.221035 2.546864 18 C 1.376529 5.987985 7.756063 6.861727 4.435742 19 C 6.848953 5.214972 5.202579 14.223780 3.864204 20 C 6.830068 4.713901 5.236745 13.572964 3.841964 21 C 6.059068 2.196953 1.323571 12.313737 3.594823 22 C 2.313956 6.459974 7.932490 7.769754 4.805021 23 C 7.391134 5.364096 5.450267 14.493679 4.329297 24 C 2.453196 6.714579 8.615618 5.392295 5.549428 25 C 6.402953 1.322769 1.352565 11.777646 4.116794 26 C 3.743544 7.843960 9.629535 4.830628 6.819670 27 C 2.828231 6.591271 8.674525 4.831245 5.636051 28 C 4.877457 8.717847 10.571998 3.509213 7.924387 29 C 4.213327 7.605092 9.706349 3.509482 6.927455 30 C 5.069919 8.614981 10.611566 2.590980 7.975954 31 C 6.464215 9.753188 11.756942 1.162659 9.295149 32 H 3.327774 4.959248 6.082553 10.933731 2.142270 33 H 2.972896 2.730925 4.162128 9.479812 2.159789 34 H 4.067497 3.300840 3.916569 11.131335 2.193584 35 H 2.788847 5.287300 7.161559 9.302579 2.828770 36 H 4.057135 5.499129 6.959140 11.051093 2.764466 37 H 3.250610 6.381100 7.969265 10.119963 3.498861 38 H 3.788684 1.921180 4.050943 9.738479 1.932031 39 H 5.268540 3.538232 4.939757 11.520008 2.709102 40 H 7.580946 6.051502 5.757671 15.062920 4.726879 41 H 7.571710 5.289686 5.822846 13.981946 4.712020 42 H 6.410148 3.226026 2.152633 12.918075 4.004053 43 H 3.358003 7.318853 8.674689 7.741331 5.824193 44 H 7.105722 2.102383 2.149514 11.943304 4.950603 45 H 4.108440 8.208675 9.829471 5.631448 7.095648 46 H 2.446328 5.907331 8.069100 5.650481 4.877368 47 H 5.844270 9.638265 11.411380 3.492060 8.893975 48 H 4.841982 7.788839 9.953281 3.492752 7.268641 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523976 2.526598 0.000000 14 C 1.529563 3.901734 3.066685 0.000000 15 C 1.504672 2.906091 3.870913 2.485992 0.000000 16 C 3.155125 3.098674 1.395172 3.813624 4.486529 17 C 3.570320 3.635427 1.396258 3.628593 4.915797 18 C 3.672370 4.449724 5.905513 4.275583 2.218702 19 C 4.435459 4.400198 2.450309 4.832920 5.824535 20 C 4.744223 4.800177 2.441080 4.681958 6.168686 21 C 4.896073 2.530906 3.609257 6.110985 5.431314 22 C 3.910869 4.571913 6.187058 4.756868 2.436332 23 C 5.069544 5.082688 2.795985 5.174691 6.525999 24 C 4.938419 5.578771 7.044887 5.326006 3.582463 25 C 5.634046 3.474952 4.213437 6.560414 6.142879 26 C 6.168990 6.680552 8.326509 6.619037 4.728366 27 C 5.218578 5.877583 7.077745 5.347102 4.120559 28 C 7.360381 7.819751 9.434157 7.689205 5.975578 29 C 6.580938 7.143314 8.347573 6.620836 5.505691 30 C 7.542185 8.027127 9.448563 7.694587 6.305291 31 C 8.916337 9.352413 10.749039 8.998930 7.715450 32 H 1.094343 2.812474 2.633321 2.149632 2.107390 33 H 2.798787 1.093064 3.463434 4.149371 2.579337 34 H 2.762723 1.089948 2.829995 4.230683 3.124375 35 H 2.165248 4.184881 3.537969 1.091002 2.743759 36 H 2.170609 4.234978 2.692162 1.092994 3.440907 37 H 2.162976 4.699318 4.008229 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781440 3.745972 39 H 3.761865 3.869270 2.130343 3.645681 4.943535 40 H 5.145142 5.084881 3.426299 5.607625 6.464631 41 H 5.628965 5.707776 3.426356 5.390952 7.026906 42 H 5.086320 2.870353 3.919110 6.387116 5.615759 43 H 4.944826 5.449435 7.188719 5.797002 3.496177 44 H 6.481072 4.457951 5.010553 7.275150 6.979254 45 H 6.356977 6.822741 8.582475 6.942758 4.859620 46 H 4.565032 5.317173 6.247999 4.563436 3.713110 47 H 8.300167 8.702802 10.410597 8.673570 6.872191 48 H 7.043780 7.601178 8.608179 6.936158 6.136446 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640077 6.814342 0.000000 19 C 1.384615 2.782718 7.998661 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744982 4.286247 6.826267 4.501580 4.967789 22 C 6.654361 7.289142 1.372954 8.007440 8.555818 23 C 2.367544 2.385241 8.645041 1.386527 1.385664 24 C 7.917022 7.797097 1.469654 9.266933 9.165012 25 C 4.877266 4.314796 7.252509 5.542621 5.040542 26 C 9.117324 9.143936 2.509723 10.483682 10.510553 27 C 8.133366 7.594737 2.481071 9.430562 8.962052 28 C 10.316491 10.141562 3.778462 11.674489 11.520288 29 C 9.454384 8.763493 3.760528 10.734605 10.120390 30 C 10.473064 9.976403 4.270775 11.793935 11.348616 31 C 11.819621 11.195283 5.699077 13.125791 12.557425 32 H 2.736673 3.856067 4.305600 3.967521 4.822780 33 H 4.135604 4.487383 3.628598 5.466149 5.742832 34 H 2.891524 4.123833 4.787053 4.167587 5.117539 35 H 4.548230 3.839414 4.089525 5.566484 4.988532 36 H 3.347295 3.002396 5.342226 4.128854 3.842418 37 H 4.527550 4.630486 4.294498 5.489180 5.574009 38 H 4.015339 2.893807 4.928732 5.069051 4.213439 39 H 3.351904 1.084164 6.606275 3.866821 2.148143 40 H 2.152417 3.866103 8.650478 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676441 4.781585 7.099507 4.361398 5.342863 43 H 7.572924 8.328527 2.219766 8.915304 9.581926 44 H 5.763139 4.862634 7.956953 6.323491 5.493193 45 H 9.229539 9.525933 2.744185 10.600649 10.868672 46 H 7.383872 6.649268 2.668699 8.633447 8.001633 47 H 11.240649 11.165017 4.653937 12.608542 12.543514 48 H 9.803633 8.856440 4.628106 11.027567 10.178042 21 22 23 24 25 21 C 0.000000 22 C 6.865975 0.000000 23 C 5.039466 8.844953 0.000000 24 C 7.828963 2.537099 9.800626 0.000000 25 C 2.089243 7.654431 5.589855 7.956700 0.000000 26 C 8.833096 3.023297 11.093476 1.402923 9.031440 27 C 8.045717 3.775601 9.771805 1.402355 7.827290 28 C 9.883718 4.406700 12.200163 2.424385 9.869839 29 C 9.184037 4.956927 11.006433 2.425259 8.776249 30 C 10.047641 5.215312 12.165916 2.801316 9.757585 31 C 11.279558 6.619986 13.437202 4.229636 10.841162 32 H 4.931869 4.210356 4.841036 5.685566 6.023747 33 H 3.201144 3.814261 6.125418 4.662320 3.870493 34 H 2.644258 4.596324 5.107551 6.056677 4.134341 35 H 6.394957 4.866505 5.723468 4.890044 6.515558 36 H 6.130153 5.780536 4.312263 6.390240 6.560701 37 H 6.992254 4.638542 5.929345 5.349408 7.579654 38 H 3.676305 5.656487 5.115916 5.626744 3.139002 39 H 4.673882 7.271892 3.372240 7.419843 4.259044 40 H 5.013019 8.508876 2.162160 9.982400 6.291570 41 H 5.752848 9.428324 2.144633 9.837037 5.505681 42 H 1.081205 6.933264 5.137446 8.216894 3.149026 43 H 7.602639 1.080620 9.816345 2.947143 8.460848 44 H 3.135009 8.473726 6.176469 8.520918 1.081465 45 H 8.945491 2.725236 11.329858 2.165018 9.369024 46 H 7.481058 4.041485 8.875983 2.146418 7.163341 47 H 10.712500 5.065777 13.185268 3.407462 10.756826 48 H 9.543627 5.899327 11.167040 3.408624 8.917680 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136972 8.074132 7.515919 8.388942 33 H 5.702759 5.023830 6.817055 6.258202 7.061708 34 H 7.053651 6.554307 8.282853 7.860777 8.644847 35 H 6.244498 4.653951 7.180330 5.843063 7.012807 36 H 7.699217 6.337794 8.754295 7.578903 8.706220 37 H 6.537053 5.503420 7.625873 6.756810 7.725935 38 H 6.923162 5.325883 7.787060 6.401747 7.563834 39 H 8.796057 7.039202 9.685851 8.115580 9.387388 40 H 11.140789 10.253460 12.380318 11.584949 12.588990 41 H 11.208849 9.502336 12.145389 10.582879 11.865018 42 H 9.154334 8.590458 10.284709 9.784530 10.576840 43 H 2.914563 4.322615 4.251005 5.322139 5.296578 44 H 9.593353 8.244559 10.320350 9.074067 10.085473 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146737 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788795 0.000000 33 H 8.381948 3.255963 0.000000 34 H 10.009002 2.600699 1.779371 0.000000 35 H 8.253062 3.058782 4.262085 4.741860 0.000000 36 H 9.983817 2.497252 4.715034 4.522367 1.776206 37 H 9.032238 2.474151 4.856138 4.871244 1.774243 38 H 8.734569 4.031691 2.595469 3.460912 3.485376 39 H 10.537622 4.316161 4.524806 4.583235 3.536805 40 H 13.947516 4.492453 6.144166 4.647957 6.436782 41 H 13.010785 5.802719 6.595951 6.117771 5.550462 42 H 11.854628 4.892620 3.584329 2.543419 6.828024 43 H 6.630581 5.142604 4.653980 5.377115 5.922949 44 H 11.073235 6.955244 4.764856 5.186556 7.110677 45 H 4.579426 6.841234 5.857575 7.035082 6.727582 46 H 4.595303 5.568498 4.589982 6.084845 3.764470 47 H 2.674648 8.952498 7.679129 9.101290 8.210220 48 H 2.674653 8.044138 6.782416 8.410746 6.042615 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982821 4.816677 0.000000 39 H 3.161967 4.703484 2.407631 0.000000 40 H 4.931736 6.133629 6.047649 4.950171 0.000000 41 H 4.514280 6.281909 4.762547 2.499037 4.299195 42 H 6.394132 7.165873 4.506812 5.344467 4.652658 43 H 6.815834 5.598863 6.651090 8.332556 9.348727 44 H 7.244155 8.325830 3.662556 4.640796 7.107309 45 H 8.026526 6.781234 7.418401 9.290153 11.169123 46 H 5.485026 4.852847 4.466707 6.038798 9.507841 47 H 9.749709 8.557186 8.798597 10.735924 13.276563 48 H 7.810288 7.145221 6.522318 8.103544 11.935169 41 42 43 44 45 41 H 0.000000 42 H 6.217629 0.000000 43 H 10.473563 7.597286 0.000000 44 H 5.767601 4.166306 9.282439 0.000000 45 H 11.639693 9.144907 2.246493 10.012363 0.000000 46 H 8.494028 8.085565 4.795914 7.557362 4.296970 47 H 13.190968 11.066845 4.697759 11.212861 2.451857 48 H 10.535503 10.230251 6.345084 9.101521 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760229 0.0623328 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4225165989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3226 501. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 499. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1628 992. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000461 -0.000002889 -0.000001951 2 9 0.000000304 -0.000002235 -0.000000700 3 9 -0.000000135 0.000001156 -0.000000186 4 8 -0.000000198 0.000001349 0.000000559 5 7 -0.000000060 -0.000000959 0.000002684 6 7 0.000000100 -0.000000181 -0.000001296 7 7 -0.000000232 0.000000258 0.000003528 8 7 -0.000000191 -0.000001110 0.000004871 9 7 -0.000000295 0.000002467 -0.000000036 10 6 -0.000000018 0.000000030 0.000000087 11 6 0.000000134 -0.000000355 -0.000001559 12 6 0.000000079 -0.000001285 0.000001219 13 6 -0.000000046 0.000000320 -0.000000008 14 6 0.000000037 0.000001003 -0.000002646 15 6 0.000000204 -0.000000992 -0.000001509 16 6 0.000000130 -0.000000805 -0.000000383 17 6 -0.000000213 0.000001765 0.000000344 18 6 0.000000218 -0.000001045 -0.000001336 19 6 0.000000092 -0.000000572 -0.000000447 20 6 -0.000000269 0.000002072 0.000000255 21 6 0.000000046 -0.000001890 0.000003563 22 6 0.000000393 -0.000002558 -0.000001708 23 6 -0.000000090 0.000000892 -0.000000113 24 6 0.000000105 -0.000000309 -0.000001084 25 6 -0.000000258 0.000000145 0.000004716 26 6 0.000000207 -0.000001123 -0.000001186 27 6 -0.000000109 0.000001237 -0.000000706 28 6 0.000000099 -0.000000415 -0.000000920 29 6 -0.000000199 0.000001960 -0.000000424 30 6 -0.000000108 0.000001134 -0.000000537 31 6 -0.000000215 0.000001876 -0.000000256 32 1 0.000000271 -0.000001287 -0.000001980 33 1 0.000000086 -0.000001405 0.000001336 34 1 0.000000242 -0.000002376 0.000000805 35 1 -0.000000101 0.000001923 -0.000002252 36 1 -0.000000011 0.000001432 -0.000002689 37 1 0.000000143 0.000000674 -0.000003803 38 1 -0.000000263 0.000001392 0.000001685 39 1 -0.000000359 0.000002672 0.000000606 40 1 0.000000222 -0.000001485 -0.000000754 41 1 -0.000000416 0.000003200 0.000000508 42 1 0.000000156 -0.000002895 0.000003149 43 1 0.000000525 -0.000003462 -0.000001852 44 1 -0.000000458 0.000001034 0.000005629 45 1 0.000000363 -0.000002335 -0.000001477 46 1 -0.000000187 0.000001875 -0.000000613 47 1 0.000000187 -0.000001064 -0.000001002 48 1 -0.000000372 0.000003166 -0.000000134 ------------------------------------------------------------------- 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 0.000000042 RMS 0.000000008 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 62 DE= 1.46D-11 DEPred=-9.59D-12 R=-1.52D+00 Trust test=-1.52D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00038 0.00187 0.00268 0.00381 0.00466 Eigenvalues --- 0.00561 0.01004 0.01237 0.01421 0.01518 Eigenvalues --- 0.01811 0.01924 0.01963 0.02065 0.02074 Eigenvalues --- 0.02137 0.02154 0.02166 0.02172 0.02197 Eigenvalues --- 0.02199 0.02208 0.02217 0.02223 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02293 0.02484 Eigenvalues --- 0.02523 0.02659 0.02912 0.03911 0.04719 Eigenvalues --- 0.04875 0.04963 0.05531 0.05610 0.05697 Eigenvalues --- 0.05745 0.05893 0.06427 0.06637 0.07207 Eigenvalues --- 0.07466 0.08189 0.08955 0.09328 0.12319 Eigenvalues --- 0.13837 0.14653 0.15174 0.15972 0.15984 Eigenvalues --- 0.15999 0.16003 0.16006 0.16022 0.16024 Eigenvalues --- 0.16045 0.16119 0.16605 0.16774 0.17283 Eigenvalues --- 0.17903 0.18644 0.19663 0.21326 0.21955 Eigenvalues --- 0.22530 0.22769 0.23287 0.23701 0.24160 Eigenvalues --- 0.24360 0.24591 0.24810 0.24988 0.25053 Eigenvalues --- 0.25189 0.25813 0.25940 0.26685 0.27701 Eigenvalues --- 0.28348 0.29122 0.29400 0.30804 0.31931 Eigenvalues --- 0.32092 0.32912 0.33767 0.34451 0.34488 Eigenvalues --- 0.34542 0.34622 0.34792 0.35181 0.35353 Eigenvalues --- 0.35410 0.35440 0.35460 0.35521 0.35583 Eigenvalues --- 0.35634 0.35674 0.35936 0.36105 0.36238 Eigenvalues --- 0.37368 0.41326 0.41966 0.42677 0.42989 Eigenvalues --- 0.43258 0.44293 0.45324 0.46263 0.46374 Eigenvalues --- 0.46823 0.46940 0.47600 0.47705 0.48210 Eigenvalues --- 0.48911 0.49450 0.50703 0.52185 0.53313 Eigenvalues --- 0.53713 0.55260 0.56622 0.57389 0.61526 Eigenvalues --- 0.63246 0.65904 1.27340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.26974571D-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= 3.82500749D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 -0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 0.00000 0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 0.00000 -0.00000 -0.00000 2.61654 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 2.62016 -0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61853 0.00000 0.00000 0.00000 0.00000 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65007 0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69914 -0.00000 0.00000 -0.00000 -0.00000 2.69913 A1 1.56373 0.00000 0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 0.00000 0.00000 0.00000 1.86931 A3 2.09774 -0.00000 0.00000 0.00000 0.00000 2.09774 A4 1.91096 0.00000 0.00000 0.00000 0.00000 1.91096 A5 2.27378 -0.00000 0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90863 -0.00000 0.00000 0.00000 0.00000 1.90863 A14 1.92468 0.00000 0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 0.00000 0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 -0.00000 0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A20 1.87278 0.00000 0.00000 0.00000 0.00000 1.87278 A21 1.94431 0.00000 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2.10624 A59 2.25462 -0.00000 0.00000 -0.00000 -0.00000 2.25462 A60 2.06896 -0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08481 -0.00000 0.00000 0.00000 0.00000 2.08481 A62 2.12941 0.00000 0.00000 -0.00000 -0.00000 2.12941 A63 2.12514 -0.00000 0.00000 -0.00000 -0.00000 2.12514 A64 2.08552 0.00000 0.00000 0.00000 0.00000 2.08552 A65 2.07252 0.00000 0.00000 0.00000 0.00000 2.07252 A66 2.00197 -0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12297 0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15824 -0.00000 0.00000 -0.00000 -0.00000 2.15824 A69 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A70 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A71 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A72 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A73 2.07364 0.00000 0.00000 0.00000 0.00000 2.07364 A74 2.09917 0.00000 0.00000 -0.00000 -0.00000 2.09917 A75 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A76 2.09886 0.00000 0.00000 0.00000 0.00000 2.09886 A77 2.09329 -0.00000 0.00000 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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 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D86 3.13871 -0.00000 0.00000 -0.00000 -0.00000 3.13871 D87 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D88 -0.00187 0.00000 0.00000 -0.00000 -0.00000 -0.00187 D89 -3.11778 0.00000 0.00000 -0.00003 -0.00003 -3.11781 D90 0.02407 -0.00000 0.00000 -0.00003 -0.00003 0.02404 D91 0.02276 -0.00000 0.00000 -0.00003 -0.00003 0.02273 D92 -3.11857 -0.00000 0.00000 -0.00003 -0.00003 -3.11861 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 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 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 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D101 -3.14105 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-0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 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 0.000027 0.000004 NO Predicted change in Energy=-1.370869D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701786 2.561323 2 9 0 -3.564248 -1.135637 1.728434 3 9 0 -6.998804 -1.092805 -1.443549 4 8 0 -0.864748 0.296257 -1.249966 5 7 0 -2.135506 2.031957 0.742218 6 7 0 1.550921 -1.020046 0.227151 7 7 0 -1.833446 2.739972 -0.366279 8 7 0 -3.515227 3.729892 0.759026 9 7 0 8.659174 0.912014 -1.677949 10 6 0 -1.554879 -0.207062 -0.135187 11 6 0 -0.884132 -1.560269 0.255168 12 6 0 -1.433963 0.798783 1.032354 13 6 0 -3.029924 -0.450655 -0.476125 14 6 0 -0.801613 -2.504723 -0.945148 15 6 0 0.479663 -1.381930 0.865328 16 6 0 -3.962320 -0.898750 0.460013 17 6 0 -3.507815 -0.232471 -1.769783 18 6 0 2.650894 -0.965766 1.052950 19 6 0 -5.297010 -1.122070 0.166944 20 6 0 -4.838942 -0.442712 -2.115106 21 6 0 -3.139737 2.632619 1.396866 22 6 0 2.402112 -1.304632 2.359961 23 6 0 -5.712465 -0.884501 -1.134369 24 6 0 3.947691 -0.566702 0.488194 25 6 0 -2.690717 3.745940 -0.313055 26 6 0 5.110929 -0.519245 1.271021 27 6 0 4.033260 -0.222299 -0.868517 28 6 0 6.322950 -0.139999 0.719947 29 6 0 5.240424 0.158471 -1.431402 30 6 0 6.394697 0.201836 -0.638252 31 6 0 7.643006 0.593351 -1.211438 32 1 0 -1.525471 -2.012164 1.018098 33 1 0 -0.376771 1.029775 1.186548 34 1 0 -1.850122 0.392429 1.954132 35 1 0 -0.146599 -2.087162 -1.711231 36 1 0 -1.792586 -2.665249 -1.377397 37 1 0 -0.401462 -3.472670 -0.632645 38 1 0 -1.066344 1.250150 -1.305917 39 1 0 -2.801647 0.105000 -2.520018 40 1 0 -5.984067 -1.468817 0.929546 41 1 0 -5.197502 -0.270221 -3.123571 42 1 0 -3.552446 2.246663 2.318666 43 1 0 3.084735 -1.344376 3.196731 44 1 0 -2.712083 4.513915 -1.074189 45 1 0 5.076451 -0.781711 2.323126 46 1 0 3.134849 -0.257705 -1.474182 47 1 0 7.216284 -0.107183 1.334324 48 1 0 5.295581 0.423110 -2.482022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430790 0.000000 3 F 8.744294 4.675412 0.000000 4 O 4.596451 4.267141 6.292345 0.000000 5 N 5.057610 3.612143 6.180080 2.931941 0.000000 6 N 2.560016 5.332182 8.711735 3.122497 4.813497 7 N 5.914154 4.733270 6.521626 2.773269 1.349552 8 N 7.137817 4.961403 6.343899 4.780265 2.187897 9 N 9.346088 12.853341 15.787543 9.553398 11.119199 10 C 3.849735 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087693 6.363441 2.390083 3.835002 12 C 3.655514 2.960511 6.377747 2.405311 1.448123 13 C 5.008349 2.369553 4.135248 2.417581 2.906494 14 C 3.917820 4.081003 6.375507 2.818225 5.020751 15 C 1.747025 4.142322 7.832112 3.016327 4.302196 16 C 5.222233 1.350359 3.589072 3.734571 3.464958 17 C 6.249098 3.613366 3.610208 2.745099 3.649797 18 C 2.535378 6.254049 9.968215 4.388151 5.656193 19 C 6.530112 2.332573 2.343213 4.864590 4.502659 20 C 7.395736 4.108258 2.353425 4.133856 4.647242 21 C 5.939488 3.806559 6.069526 4.199985 1.340835 22 C 1.710515 6.002070 10.143410 5.125114 5.860025 23 C 7.489788 3.587972 1.339272 4.990783 4.982163 24 C 3.975909 7.634862 11.128080 5.188976 6.619882 25 C 7.055653 5.362884 6.576556 4.014010 2.087965 26 C 4.698510 8.709068 12.423506 6.536753 7.700590 27 C 4.972799 8.080871 11.081284 4.940130 6.762382 28 C 6.072993 9.988245 13.529881 7.465513 8.732890 29 C 6.289768 9.443597 12.303029 6.109421 7.914475 30 C 6.761450 10.323305 13.480003 7.285785 8.832859 31 C 8.185782 11.714725 14.740407 8.513027 10.075001 32 H 2.767353 2.330127 6.071433 3.302950 4.099167 33 H 3.259192 3.891358 7.434654 2.590902 2.072425 34 H 3.393821 2.307412 6.345004 3.353573 2.058697 35 H 4.382710 4.941359 6.929149 2.531638 5.190598 36 H 4.786379 3.889047 5.438902 3.106066 5.164699 37 H 3.829444 4.586898 7.060187 3.847146 5.932797 38 H 5.193327 4.597694 6.379848 0.976566 2.439096 39 H 6.457767 4.491111 4.495514 2.324045 3.846959 40 H 6.933421 2.569971 2.608191 5.837224 5.205952 41 H 8.351465 5.192149 2.596884 4.754371 5.442441 42 H 5.845091 3.433434 6.097844 4.874724 2.130494 43 H 2.445364 6.812375 11.102849 6.169540 6.683949 44 H 7.990111 6.363829 7.067370 4.607839 3.129200 45 H 4.429052 8.668368 12.652920 7.016185 7.901159 46 H 4.904635 7.476993 10.168051 4.043999 6.158865 47 H 6.771538 10.836647 14.517464 8.493787 9.611581 48 H 7.113903 9.932483 12.430943 6.283607 8.258642 6 7 8 9 10 6 N 0.000000 7 N 5.093509 0.000000 8 N 6.964959 2.252696 0.000000 9 N 7.608517 10.731123 12.731666 0.000000 10 C 3.230824 2.969177 4.488005 10.390347 0.000000 11 C 2.494415 4.447411 5.929783 10.046084 1.559951 12 C 3.586924 2.425691 3.605241 10.451315 1.545800 13 C 4.669362 3.409358 4.386124 11.829466 1.533406 14 C 3.018769 5.376485 7.009874 10.085513 2.550037 15 C 1.298392 4.884405 6.488542 8.867629 2.553567 16 C 5.519489 4.295947 4.659788 12.928722 2.574581 17 C 5.495346 3.689004 4.700558 12.221044 2.546863 18 C 1.376529 5.987989 7.756071 6.861727 4.435744 19 C 6.848955 5.214976 5.202581 14.223790 3.864204 20 C 6.830068 4.713903 5.236743 13.572971 3.841964 21 C 6.059081 2.196953 1.323571 12.313784 3.594822 22 C 2.313956 6.459966 7.932485 7.769753 4.805018 23 C 7.391135 5.364099 5.450268 14.493687 4.329297 24 C 2.453196 6.714593 8.615638 5.392295 5.549434 25 C 6.402964 1.322769 1.352565 11.777695 4.116794 26 C 3.743545 7.843953 9.629531 4.830628 6.819668 27 C 2.828232 6.591323 8.674581 4.831245 5.636071 28 C 4.877458 8.717851 10.572006 3.509213 7.924389 29 C 4.213328 7.605148 9.706412 3.509482 6.927476 30 C 5.069920 8.615013 10.611605 2.590980 7.975966 31 C 6.464216 9.753226 11.756988 1.162659 9.295163 32 H 3.327773 4.959248 6.082553 10.933731 2.142270 33 H 2.972912 2.730925 4.162128 9.479847 2.159789 34 H 4.067510 3.300840 3.916569 11.131365 2.193584 35 H 2.788841 5.287303 7.161560 9.302569 2.828771 36 H 4.057130 5.499131 6.959139 11.051083 2.764467 37 H 3.250602 6.381101 7.969264 10.119942 3.498861 38 H 3.788688 1.921181 4.050943 9.738503 1.932030 39 H 5.268540 3.538231 4.939754 11.520016 2.709102 40 H 7.580949 6.051506 5.757675 15.062931 4.726879 41 H 7.571709 5.289687 5.822843 13.981951 4.712020 42 H 6.410162 3.226026 2.152633 12.918122 4.004052 43 H 3.358003 7.318842 8.674682 7.741329 5.824189 44 H 7.105732 2.102383 2.149514 11.943355 4.950604 45 H 4.108440 8.208644 9.829440 5.631448 7.095636 46 H 2.446330 5.907408 8.069179 5.650480 4.877399 47 H 5.844271 9.638255 11.411373 3.492060 8.893972 48 H 4.841984 7.788919 9.953368 3.492752 7.268670 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066684 0.000000 15 C 1.504671 2.906092 3.870914 2.485992 0.000000 16 C 3.155125 3.098674 1.395172 3.813620 4.486531 17 C 3.570321 3.635426 1.396258 3.628593 4.915796 18 C 3.672370 4.449732 5.905515 4.275581 2.218702 19 C 4.435459 4.400198 2.450309 4.832915 5.824536 20 C 4.744224 4.800177 2.441080 4.681957 6.168686 21 C 4.896073 2.530906 3.609256 6.110984 5.431316 22 C 3.910870 4.571910 6.187057 4.756871 2.436332 23 C 5.069544 5.082688 2.795985 5.174687 6.526000 24 C 4.938420 5.578786 7.044891 5.326001 3.582464 25 C 5.634047 3.474952 4.213439 6.560415 6.142879 26 C 6.168990 6.680552 8.326507 6.619039 4.728365 27 C 5.218580 5.877622 7.077760 5.347086 4.120560 28 C 7.360382 7.819758 9.434159 7.689204 5.975578 29 C 6.580940 7.143356 8.347589 6.620820 5.505693 30 C 7.542186 8.027153 9.448572 7.694578 6.305291 31 C 8.916338 9.352442 10.749050 8.998920 7.715450 32 H 1.094343 2.812472 2.633323 2.149632 2.107390 33 H 2.798787 1.093064 3.463434 4.149373 2.579338 34 H 2.762723 1.089948 2.829994 4.230683 3.124379 35 H 2.165248 4.184883 3.537967 1.091002 2.743759 36 H 2.170609 4.234977 2.692160 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093024 2.718731 38 H 3.220037 2.409644 2.727075 3.781442 3.745970 39 H 3.761867 3.869269 2.130343 3.645683 4.943534 40 H 5.145142 5.084882 3.426299 5.607620 6.464633 41 H 5.628966 5.707776 3.426356 5.390952 7.026906 42 H 5.086320 2.870353 3.919108 6.387114 5.615762 43 H 4.944826 5.449431 7.188718 5.797005 3.496177 44 H 6.481073 4.457951 5.010555 7.275152 6.979253 45 H 6.356976 6.822722 8.582466 6.942767 4.859619 46 H 4.565034 5.317230 6.248022 4.563409 3.713113 47 H 8.300167 8.702801 10.410595 8.673573 6.872191 48 H 7.043782 7.601232 8.608202 6.936135 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640081 6.814341 0.000000 19 C 1.384615 2.782718 7.998664 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744983 4.286244 6.826277 4.501580 4.967787 22 C 6.654362 7.289140 1.372954 8.007442 8.555816 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917028 7.797098 1.469654 9.266938 9.165013 25 C 4.877269 4.314796 7.252514 5.542625 5.040542 26 C 9.117325 9.143932 2.509723 10.483682 10.510550 27 C 8.133380 7.594748 2.481071 9.430573 8.962061 28 C 10.316494 10.141561 3.778462 11.674492 11.520287 29 C 9.454399 8.763505 3.760529 10.734617 10.120400 30 C 10.473074 9.976409 4.270775 11.793943 11.348621 31 C 11.819632 11.195291 5.699077 13.125800 12.557431 32 H 2.736674 3.856070 4.305599 3.967523 4.822783 33 H 4.135605 4.487382 3.628607 5.466149 5.742831 34 H 2.891525 4.123832 4.787063 4.167587 5.117539 35 H 4.548225 3.839412 4.089522 5.566478 4.988529 36 H 3.347289 3.002397 5.342223 4.128847 3.842417 37 H 4.527547 4.630487 4.294494 5.489176 5.574008 38 H 4.015340 2.893807 4.928731 5.069052 4.213439 39 H 3.351904 1.084164 6.606273 3.866821 2.148143 40 H 2.152417 3.866103 8.650482 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400447 1.084121 42 H 3.676440 4.781581 7.099518 4.361396 5.342859 43 H 7.572926 8.328525 2.219766 8.915306 9.581925 44 H 5.763142 4.862635 7.956956 6.323495 5.493195 45 H 9.229532 9.525922 2.744184 10.600644 10.868663 46 H 7.383892 6.649286 2.668700 8.633462 8.001648 47 H 11.240649 11.165012 4.653936 12.608541 12.543510 48 H 9.803654 8.856459 4.628107 11.027584 10.178057 21 22 23 24 25 21 C 0.000000 22 C 6.865972 0.000000 23 C 5.039466 8.844954 0.000000 24 C 7.828983 2.537099 9.800629 0.000000 25 C 2.089243 7.654423 5.589858 7.956717 0.000000 26 C 8.833095 3.023295 11.093474 1.402923 9.031433 27 C 8.045769 3.775601 9.771814 1.402355 7.827345 28 C 9.883728 4.406698 12.200164 2.424385 9.869844 29 C 9.184095 4.956926 11.006443 2.425259 8.776311 30 C 10.047678 5.215311 12.165921 2.801316 9.757621 31 C 11.279601 6.619985 13.437209 4.229636 10.841206 32 H 4.931868 4.210357 4.841039 5.685566 6.023747 33 H 3.201144 3.814255 6.125418 4.662339 3.870492 34 H 2.644258 4.596325 5.107551 6.056694 4.134341 35 H 6.394957 4.866507 5.723463 4.890038 6.515559 36 H 6.130151 5.780538 4.312259 6.390236 6.560702 37 H 6.992254 4.638546 5.929342 5.349398 7.579655 38 H 3.676305 5.656479 5.115917 5.626751 3.139002 39 H 4.673879 7.271888 3.372240 7.419843 4.259042 40 H 5.013021 8.508880 2.162160 9.982405 6.291574 41 H 5.752845 9.428322 2.144633 9.837037 5.505681 42 H 1.081205 6.933264 5.137443 8.216915 3.149026 43 H 7.602635 1.080620 9.816346 2.947142 8.460838 44 H 3.135009 8.473716 6.176473 8.520933 1.081465 45 H 8.945465 2.725232 11.329852 2.165018 9.368990 46 H 7.481131 4.041487 8.875997 2.146418 7.163422 47 H 10.712497 5.065775 13.185266 3.407462 10.756816 48 H 9.543704 5.899327 11.167054 3.408624 8.917768 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136971 8.074132 7.515919 8.388942 33 H 5.702758 5.023878 6.817063 6.258251 7.061739 34 H 7.053653 6.554344 8.282862 7.860815 8.644873 35 H 6.244501 4.653933 7.180330 5.843046 7.012799 36 H 7.699219 6.337779 8.754295 7.578888 8.706212 37 H 6.537057 5.503390 7.625872 6.756780 7.725918 38 H 6.923154 5.325916 7.787060 6.401783 7.563853 39 H 8.796051 7.039213 9.685849 8.115592 9.387394 40 H 11.140791 10.253471 12.380321 11.584962 12.588998 41 H 11.208844 9.502343 12.145386 10.582887 11.865021 42 H 9.154336 8.590509 10.284722 9.784585 10.576877 43 H 2.914560 4.322615 4.251002 5.322138 5.296576 44 H 9.593343 8.244615 10.320352 9.074132 10.085510 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381982 3.255961 0.000000 34 H 10.009030 2.600697 1.779371 0.000000 35 H 8.253053 3.058782 4.262089 4.741861 0.000000 36 H 9.983808 2.497252 4.715035 4.522365 1.776206 37 H 9.032219 2.474152 4.856139 4.871244 1.774243 38 H 8.734591 4.031691 2.595469 3.460912 3.485377 39 H 10.537629 4.316164 4.524805 4.583233 3.536805 40 H 13.947525 4.492454 6.144167 4.647958 6.436776 41 H 13.010789 5.802723 6.595950 6.117770 5.550459 42 H 11.854670 4.892618 3.584330 2.543418 6.828023 43 H 6.630578 5.142605 4.653972 5.377115 5.922951 44 H 11.073280 6.955244 4.764856 5.186555 7.110679 45 H 4.579426 6.841233 5.857552 7.035067 6.727591 46 H 4.595303 5.568498 4.590050 6.084895 3.764440 47 H 2.674648 8.952499 7.679127 9.101291 8.210224 48 H 2.674653 8.044137 6.782479 8.410795 6.042591 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982824 4.816678 0.000000 39 H 3.161972 4.703486 2.407630 0.000000 40 H 4.931728 6.133624 6.047651 4.950171 0.000000 41 H 4.514281 6.281909 4.762547 2.499037 4.299194 42 H 6.394128 7.165871 4.506811 5.344463 4.652659 43 H 6.815836 5.598869 6.651080 8.332551 9.348732 44 H 7.244157 8.325832 3.662557 4.640795 7.107315 45 H 8.026534 6.781251 7.418378 9.290141 11.169119 46 H 5.485003 4.852802 4.466762 6.038817 9.507856 47 H 9.749712 8.557192 8.798588 10.735917 13.276565 48 H 7.810268 7.145180 6.522370 8.103563 11.935185 41 42 43 44 45 41 H 0.000000 42 H 6.217624 0.000000 43 H 10.473561 7.597285 0.000000 44 H 5.767602 4.166306 9.282427 0.000000 45 H 11.639683 9.144885 2.246488 10.012326 0.000000 46 H 8.494040 8.085633 4.795915 7.557445 4.296969 47 H 13.190962 11.066845 4.697755 11.212848 2.451858 48 H 10.535515 10.230324 6.345084 9.101614 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760232 0.0623326 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4219112527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2261. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2399 901. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000427 -0.000002912 -0.000001935 2 9 0.000000329 -0.000002213 -0.000000741 3 9 -0.000000162 0.000001155 -0.000000191 4 8 -0.000000130 0.000001347 0.000000519 5 7 0.000000025 -0.000001018 0.000002680 6 7 0.000000170 -0.000000186 -0.000001184 7 7 -0.000000269 0.000000374 0.000003389 8 7 -0.000000075 -0.000001128 0.000004701 9 7 -0.000000319 0.000002474 -0.000000004 10 6 0.000000023 -0.000000053 0.000000107 11 6 0.000000123 -0.000000314 -0.000001574 12 6 0.000000086 -0.000001375 0.000001184 13 6 0.000000019 0.000000357 0.000000002 14 6 0.000000024 0.000001017 -0.000002626 15 6 0.000000269 -0.000000950 -0.000001528 16 6 0.000000133 -0.000000862 -0.000000178 17 6 -0.000000298 0.000001780 0.000000217 18 6 0.000000198 -0.000001025 -0.000001438 19 6 -0.000000032 -0.000000556 -0.000000562 20 6 -0.000000319 0.000002044 0.000000296 21 6 -0.000000079 -0.000001762 0.000003611 22 6 0.000000395 -0.000002550 -0.000001757 23 6 0.000000041 0.000000922 -0.000000115 24 6 0.000000048 -0.000000343 -0.000001070 25 6 -0.000000317 0.000000114 0.000004855 26 6 0.000000175 -0.000001124 -0.000001234 27 6 -0.000000113 0.000001231 -0.000000636 28 6 0.000000073 -0.000000448 -0.000000892 29 6 -0.000000224 0.000001972 -0.000000437 30 6 -0.000000111 0.000001133 -0.000000495 31 6 -0.000000129 0.000001897 -0.000000338 32 1 0.000000239 -0.000001310 -0.000001964 33 1 0.000000102 -0.000001387 0.000001336 34 1 0.000000202 -0.000002406 0.000000867 35 1 -0.000000097 0.000001925 -0.000002258 36 1 -0.000000039 0.000001426 -0.000002699 37 1 0.000000147 0.000000675 -0.000003803 38 1 -0.000000275 0.000001438 0.000001685 39 1 -0.000000357 0.000002659 0.000000608 40 1 0.000000247 -0.000001480 -0.000000732 41 1 -0.000000388 0.000003197 0.000000533 42 1 0.000000149 -0.000002920 0.000003212 43 1 0.000000492 -0.000003472 -0.000001833 44 1 -0.000000452 0.000000993 0.000005655 45 1 0.000000425 -0.000002331 -0.000001479 46 1 -0.000000191 0.000001884 -0.000000615 47 1 0.000000193 -0.000001068 -0.000000995 48 1 -0.000000374 0.000003182 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005655 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 0.000000111 RMS 0.000000034 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 63 DE= -3.41D-11 DEPred=-1.37D-12 R= 2.49D+01 Trust test= 2.49D+01 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00039 0.00197 0.00250 0.00386 0.00467 Eigenvalues --- 0.00563 0.00999 0.01236 0.01424 0.01518 Eigenvalues --- 0.01812 0.01926 0.01954 0.02063 0.02073 Eigenvalues --- 0.02137 0.02155 0.02166 0.02172 0.02196 Eigenvalues --- 0.02200 0.02208 0.02218 0.02223 0.02238 Eigenvalues --- 0.02249 0.02269 0.02277 0.02293 0.02484 Eigenvalues --- 0.02523 0.02666 0.02900 0.03906 0.04728 Eigenvalues --- 0.04884 0.04965 0.05538 0.05608 0.05695 Eigenvalues --- 0.05732 0.05909 0.06434 0.06633 0.07181 Eigenvalues --- 0.07512 0.08186 0.08950 0.09330 0.12329 Eigenvalues --- 0.13817 0.14325 0.15159 0.15974 0.15987 Eigenvalues --- 0.15999 0.16003 0.16006 0.16016 0.16023 Eigenvalues --- 0.16033 0.16118 0.16627 0.16761 0.17258 Eigenvalues --- 0.17898 0.18703 0.19439 0.21270 0.21948 Eigenvalues --- 0.22525 0.22761 0.23284 0.23714 0.24145 Eigenvalues --- 0.24352 0.24583 0.24786 0.24988 0.25062 Eigenvalues --- 0.25207 0.25766 0.25917 0.26706 0.27743 Eigenvalues --- 0.28312 0.29117 0.29408 0.30835 0.31890 Eigenvalues --- 0.32112 0.32811 0.33779 0.34450 0.34490 Eigenvalues --- 0.34542 0.34616 0.34790 0.35180 0.35342 Eigenvalues --- 0.35408 0.35440 0.35461 0.35522 0.35595 Eigenvalues --- 0.35647 0.35669 0.35970 0.36110 0.36230 Eigenvalues --- 0.37366 0.41329 0.41918 0.42571 0.43031 Eigenvalues --- 0.43253 0.44221 0.45315 0.46280 0.46374 Eigenvalues --- 0.46763 0.46886 0.47599 0.47704 0.48206 Eigenvalues --- 0.48874 0.49545 0.50377 0.52125 0.53370 Eigenvalues --- 0.53675 0.55133 0.56723 0.57496 0.61467 Eigenvalues --- 0.63070 0.66086 1.27219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.41520214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15673 0.84327 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 0.00000 -0.00000 3.30140 R2 3.23241 0.00000 0.00000 -0.00000 0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65394 R6 1.84544 0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55028 0.00000 0.00000 -0.00000 0.00000 2.55028 R8 2.73656 0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 -0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 -0.00000 -0.00000 0.00000 -0.00000 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 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65114 0.00000 -0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 -0.00000 -0.00000 0.00000 -0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 0.00000 0.00000 -0.00000 0.00000 2.64785 R50 2.05005 0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69913 0.00000 0.00000 0.00000 0.00000 2.69914 A1 1.56373 -0.00000 0.00000 -0.00000 0.00000 1.56373 A2 1.86931 -0.00000 -0.00000 0.00000 -0.00000 1.86931 A3 2.09774 -0.00000 -0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 -0.00000 -0.00000 0.00000 0.00000 1.91096 A5 2.27378 0.00000 0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A7 1.79351 -0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90863 -0.00000 -0.00000 0.00000 -0.00000 1.90863 A14 1.92468 -0.00000 0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 -0.00000 -0.00000 0.00000 -0.00000 1.94170 A16 1.96967 0.00000 0.00000 -0.00000 0.00000 1.96967 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A19 1.90047 -0.00000 -0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 -0.00000 0.00000 -0.00000 1.87278 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 0.00000 0.00000 -0.00000 0.00000 1.89321 A23 1.87754 0.00000 -0.00000 0.00000 -0.00000 1.87753 A24 1.89622 0.00000 -0.00000 0.00000 0.00000 1.89622 A25 1.94583 0.00000 0.00000 -0.00000 0.00000 1.94583 A26 1.90580 -0.00000 0.00000 -0.00000 0.00000 1.90580 A27 2.14683 -0.00000 -0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 0.00000 0.00000 0.00000 0.00000 2.10647 A29 2.02988 0.00000 0.00000 0.00000 0.00000 2.02988 A30 1.92527 -0.00000 -0.00000 0.00000 -0.00000 1.92527 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92005 -0.00000 0.00000 0.00000 0.00000 1.92005 A33 1.89954 0.00000 -0.00000 0.00000 -0.00000 1.89954 A34 1.89642 -0.00000 0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 0.00000 -0.00000 -0.00000 -0.00000 1.89118 A36 1.98258 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-3.06523 D43 1.13345 0.00000 0.00000 -0.00000 0.00000 1.13345 D44 -0.96757 -0.00000 0.00000 -0.00000 0.00000 -0.96757 D45 -0.95882 -0.00000 0.00000 -0.00000 0.00000 -0.95882 D46 -3.04332 0.00000 0.00000 -0.00000 0.00000 -3.04332 D47 1.13883 -0.00000 0.00000 -0.00000 0.00000 1.13883 D48 -3.09552 0.00000 0.00000 -0.00000 0.00000 -3.09552 D49 0.05007 0.00000 0.00000 -0.00000 0.00000 0.05007 D50 1.12704 0.00000 0.00000 -0.00000 0.00000 1.12705 D51 -2.01055 0.00000 0.00000 -0.00000 0.00000 -2.01055 D52 -0.98595 -0.00000 0.00000 -0.00000 0.00000 -0.98595 D53 2.15964 -0.00000 0.00000 -0.00000 0.00000 2.15964 D54 1.12689 0.00000 0.00000 -0.00000 -0.00000 1.12689 D55 -0.97567 0.00000 0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06442 0.00000 0.00000 -0.00000 -0.00000 -3.06442 D57 -1.06918 -0.00000 -0.00000 -0.00000 -0.00000 -1.06918 D58 3.11144 -0.00000 -0.00000 -0.00000 -0.00000 3.11144 D59 1.02269 -0.00000 -0.00000 -0.00000 -0.00000 1.02269 D60 -3.11721 0.00000 -0.00000 -0.00000 -0.00000 -3.11721 D61 1.06342 0.00000 0.00000 -0.00000 -0.00000 1.06342 D62 -1.02534 -0.00000 0.00000 -0.00000 -0.00000 -1.02534 D63 1.91817 0.00000 0.00001 -0.00000 0.00001 1.91818 D64 -1.25072 0.00000 0.00001 -0.00000 0.00001 -1.25072 D65 -2.18490 0.00000 0.00001 -0.00000 0.00001 -2.18489 D66 0.92939 0.00000 0.00001 -0.00000 0.00001 0.92940 D67 -0.11974 0.00000 0.00001 -0.00000 0.00001 -0.11973 D68 2.99455 0.00000 0.00001 -0.00000 0.00001 2.99456 D69 -0.00176 0.00000 -0.00000 0.00000 0.00000 -0.00176 D70 3.14074 -0.00000 -0.00000 0.00000 -0.00000 3.14074 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 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D74 0.00842 0.00000 0.00000 -0.00000 0.00000 0.00842 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 0.00300 -0.00000 0.00000 -0.00000 0.00000 0.00300 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 0.00033 -0.00000 -0.00000 0.00000 0.00000 0.00033 D86 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D87 -3.14025 -0.00000 -0.00000 0.00000 -0.00000 -3.14025 D88 -0.00187 -0.00000 0.00000 0.00000 0.00000 -0.00187 D89 -3.11781 0.00000 0.00002 0.00000 0.00002 -3.11779 D90 0.02404 0.00000 0.00002 0.00000 0.00003 0.02407 D91 0.02273 0.00000 0.00003 0.00000 0.00003 0.02275 D92 -3.11861 0.00000 0.00003 0.00000 0.00003 -3.11858 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 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 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 3.13805 -0.00000 -0.00000 0.00000 0.00000 3.13805 D101 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D102 0.00215 0.00000 0.00000 -0.00000 0.00000 0.00216 D103 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D104 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13969 D105 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 D106 0.00074 -0.00000 -0.00000 0.00000 -0.00000 0.00074 D107 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D108 -3.14060 0.00000 -0.00000 0.00000 -0.00000 -3.14060 D109 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D111 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D112 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D113 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D114 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D115 3.14041 -0.00000 -0.00000 0.00000 -0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14096 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 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 0.000020 0.000004 NO Predicted change in Energy=-7.791915D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701797 2.561324 2 9 0 -3.564247 -1.135626 1.728439 3 9 0 -6.998806 -1.092802 -1.443540 4 8 0 -0.864746 0.296247 -1.249971 5 7 0 -2.135498 2.031958 0.742207 6 7 0 1.550919 -1.020049 0.227155 7 7 0 -1.833438 2.739967 -0.366294 8 7 0 -3.515217 3.729895 0.759008 9 7 0 8.659164 0.912040 -1.677944 10 6 0 -1.554877 -0.207066 -0.135189 11 6 0 -0.884133 -1.560272 0.255172 12 6 0 -1.433957 0.798784 1.032347 13 6 0 -3.029923 -0.450657 -0.476124 14 6 0 -0.801617 -2.504732 -0.945141 15 6 0 0.479662 -1.381935 0.865332 16 6 0 -3.962319 -0.898744 0.460017 17 6 0 -3.507816 -0.232478 -1.769783 18 6 0 2.650893 -0.965771 1.052953 19 6 0 -5.297010 -1.122063 0.166951 20 6 0 -4.838944 -0.442718 -2.115103 21 6 0 -3.139728 2.632624 1.396853 22 6 0 2.402111 -1.304642 2.359964 23 6 0 -5.712466 -0.884500 -1.134362 24 6 0 3.947689 -0.566703 0.488197 25 6 0 -2.690707 3.745937 -0.313074 26 6 0 5.110934 -0.519277 1.271016 27 6 0 4.033248 -0.222264 -0.868505 28 6 0 6.322953 -0.140024 0.719942 29 6 0 5.240411 0.158513 -1.431389 30 6 0 6.394691 0.201849 -0.638248 31 6 0 7.642997 0.593371 -1.211433 32 1 0 -1.525473 -2.012163 1.018103 33 1 0 -0.376764 1.029774 1.186539 34 1 0 -1.850117 0.392434 1.954128 35 1 0 -0.146602 -2.087174 -1.711226 36 1 0 -1.792590 -2.665258 -1.377389 37 1 0 -0.401467 -3.472678 -0.632635 38 1 0 -1.066340 1.250139 -1.305926 39 1 0 -2.801647 0.104987 -2.520020 40 1 0 -5.984067 -1.468804 0.929556 41 1 0 -5.197504 -0.270231 -3.123568 42 1 0 -3.552436 2.246674 2.318655 43 1 0 3.084735 -1.344386 3.196733 44 1 0 -2.712074 4.513908 -1.074212 45 1 0 5.076463 -0.781774 2.323113 46 1 0 3.134833 -0.257647 -1.474163 47 1 0 7.216292 -0.107231 1.334313 48 1 0 5.295561 0.423181 -2.482003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430790 0.000000 3 F 8.744293 4.675413 0.000000 4 O 4.596456 4.267140 6.292345 0.000000 5 N 5.057619 3.612141 6.180079 2.931941 0.000000 6 N 2.560016 5.332179 8.711734 3.122495 4.813491 7 N 5.914163 4.733268 6.521625 2.773268 1.349552 8 N 7.137826 4.961400 6.343896 4.780264 2.187897 9 N 9.346089 12.853332 15.787538 9.553388 11.119176 10 C 3.849739 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087693 6.363440 2.390083 3.835002 12 C 3.655522 2.960509 6.377747 2.405311 1.448123 13 C 5.008351 2.369553 4.135248 2.417581 2.906493 14 C 3.917817 4.081005 6.375508 2.818224 5.020751 15 C 1.747025 4.142320 7.832111 3.016328 4.302196 16 C 5.222234 1.350359 3.589072 3.734571 3.464957 17 C 6.249100 3.613366 3.610208 2.745099 3.649798 18 C 2.535378 6.254046 9.968215 4.388151 5.656190 19 C 6.530112 2.332573 2.343213 4.864590 4.502658 20 C 7.395737 4.108258 2.353425 4.133856 4.647242 21 C 5.939497 3.806557 6.069524 4.199985 1.340835 22 C 1.710515 6.002068 10.143410 5.125118 5.860028 23 C 7.489788 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634857 11.128078 5.188973 6.619873 25 C 7.055662 5.362882 6.576554 4.014009 2.087965 26 C 4.698512 8.709069 12.423508 6.536758 7.700598 27 C 4.972798 8.080859 11.081278 4.940114 6.762348 28 C 6.072994 9.988243 13.529882 7.465515 8.732891 29 C 6.289767 9.443585 12.303022 6.109405 7.914439 30 C 6.761451 10.323298 13.479999 7.285777 8.832841 31 C 8.185782 11.714717 14.740402 8.513018 10.074980 32 H 2.767352 2.330127 6.071432 3.302950 4.099167 33 H 3.259202 3.891356 7.434654 2.590902 2.072425 34 H 3.393828 2.307411 6.345004 3.353574 2.058697 35 H 4.382707 4.941360 6.929151 2.531637 5.190597 36 H 4.786376 3.889050 5.438904 3.106065 5.164699 37 H 3.829437 4.586901 7.060189 3.847146 5.932797 38 H 5.193334 4.597693 6.379848 0.976566 2.439096 39 H 6.457769 4.491111 4.495514 2.324046 3.846960 40 H 6.933419 2.569971 2.608191 5.837224 5.205951 41 H 8.351466 5.192148 2.596884 4.754371 5.442441 42 H 5.845099 3.433431 6.097842 4.874724 2.130494 43 H 2.445364 6.812373 11.102848 6.169543 6.683954 44 H 7.990120 6.363826 7.067367 4.607839 3.129200 45 H 4.429055 8.668374 12.652926 7.016198 7.901186 46 H 4.904634 7.476976 10.168041 4.043970 6.158813 47 H 6.771540 10.836649 14.517467 8.493792 9.611592 48 H 7.113903 9.932466 12.430932 6.283582 8.258591 6 7 8 9 10 6 N 0.000000 7 N 5.093504 0.000000 8 N 6.964952 2.252696 0.000000 9 N 7.608516 10.731097 12.731637 0.000000 10 C 3.230821 2.969177 4.488004 10.390338 0.000000 11 C 2.494415 4.447411 5.929782 10.046083 1.559950 12 C 3.586917 2.425691 3.605241 10.451297 1.545800 13 C 4.669360 3.409358 4.386122 11.829458 1.533406 14 C 3.018772 5.376484 7.009872 10.085519 2.550037 15 C 1.298392 4.884405 6.488541 8.867628 2.553567 16 C 5.519487 4.295945 4.659785 12.928714 2.574581 17 C 5.495346 3.689004 4.700557 12.221037 2.546864 18 C 1.376529 5.987987 7.756068 6.861727 4.435743 19 C 6.848954 5.214974 5.202578 14.223783 3.864204 20 C 6.830068 4.713902 5.236741 13.572965 3.841964 21 C 6.059074 2.196953 1.323571 12.313758 3.594822 22 C 2.313956 6.459971 7.932489 7.769754 4.805020 23 C 7.391134 5.364098 5.450265 14.493681 4.329297 24 C 2.453196 6.714585 8.615628 5.392295 5.549430 25 C 6.402958 1.322769 1.352565 11.777666 4.116794 26 C 3.743544 7.843963 9.629542 4.830628 6.819671 27 C 2.828231 6.591286 8.674542 4.831245 5.636056 28 C 4.877457 8.717854 10.572009 3.509213 7.924389 29 C 4.213327 7.605108 9.706370 3.509482 6.927461 30 C 5.069919 8.614993 10.611583 2.590980 7.975958 31 C 6.464215 9.753203 11.756962 1.162659 9.295154 32 H 3.327774 4.959248 6.082552 10.933731 2.142270 33 H 2.972904 2.730925 4.162129 9.479827 2.159789 34 H 4.067504 3.300840 3.916569 11.131348 2.193584 35 H 2.788845 5.287301 7.161558 9.302575 2.828770 36 H 4.057133 5.499131 6.959139 11.051089 2.764467 37 H 3.250606 6.381100 7.969264 10.119953 3.498861 38 H 3.788685 1.921181 4.050943 9.738487 1.932031 39 H 5.268540 3.538232 4.939753 11.520009 2.709102 40 H 7.580947 6.051504 5.757671 15.062924 4.726879 41 H 7.571709 5.289687 5.822842 13.981946 4.712020 42 H 6.410155 3.226026 2.152633 12.918097 4.004052 43 H 3.358003 7.318848 8.674687 7.741330 5.824191 44 H 7.105726 2.102383 2.149514 11.943324 4.950603 45 H 4.108440 8.208673 9.829473 5.631448 7.095647 46 H 2.446329 5.907350 8.069120 5.650481 4.877375 47 H 5.844270 9.638269 11.411389 3.492060 8.893976 48 H 4.841982 7.788861 9.953307 3.492752 7.268648 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066684 0.000000 15 C 1.504671 2.906092 3.870913 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813621 4.486530 17 C 3.570320 3.635426 1.396258 3.628593 4.915797 18 C 3.672370 4.449729 5.905514 4.275582 2.218702 19 C 4.435459 4.400198 2.450309 4.832917 5.824535 20 C 4.744223 4.800177 2.441080 4.681957 6.168686 21 C 4.896072 2.530906 3.609255 6.110984 5.431315 22 C 3.910869 4.571913 6.187058 4.756869 2.436332 23 C 5.069544 5.082687 2.795985 5.174688 6.525999 24 C 4.938419 5.578778 7.044888 5.326003 3.582463 25 C 5.634046 3.474952 4.213437 6.560414 6.142879 26 C 6.168990 6.680557 8.326509 6.619036 4.728365 27 C 5.218578 5.877595 7.077748 5.347097 4.120559 28 C 7.360381 7.819758 9.434159 7.689202 5.975578 29 C 6.580938 7.143328 8.347577 6.620831 5.505691 30 C 7.542185 8.027139 9.448566 7.694583 6.305291 31 C 8.916337 9.352425 10.749042 8.998925 7.715450 32 H 1.094343 2.812473 2.633322 2.149632 2.107390 33 H 2.798787 1.093064 3.463434 4.149372 2.579338 34 H 2.762723 1.089948 2.829994 4.230683 3.124377 35 H 2.165248 4.184882 3.537967 1.091002 2.743760 36 H 2.170609 4.234977 2.692161 1.092994 3.440907 37 H 2.162976 4.699318 4.008228 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781441 3.745971 39 H 3.761866 3.869269 2.130343 3.645682 4.943534 40 H 5.145141 5.084881 3.426299 5.607622 6.464631 41 H 5.628965 5.707776 3.426356 5.390952 7.026906 42 H 5.086319 2.870353 3.919107 6.387114 5.615761 43 H 4.944826 5.449434 7.188719 5.797004 3.496177 44 H 6.481072 4.457951 5.010553 7.275150 6.979253 45 H 6.356977 6.822742 8.582475 6.942758 4.859620 46 H 4.565032 5.317188 6.248004 4.563429 3.713111 47 H 8.300167 8.702808 10.410598 8.673568 6.872191 48 H 7.043780 7.601194 8.608184 6.936151 6.136447 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640079 6.814342 0.000000 19 C 1.384615 2.782718 7.998662 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744981 4.286243 6.826273 4.501578 4.967786 22 C 6.654362 7.289141 1.372954 8.007441 8.555817 23 C 2.367544 2.385241 8.645041 1.386527 1.385664 24 C 7.917024 7.797097 1.469654 9.266935 9.165012 25 C 4.877267 4.314795 7.252512 5.542623 5.040541 26 C 9.117326 9.143935 2.509723 10.483683 10.510553 27 C 8.133370 7.594738 2.481071 9.430564 8.962053 28 C 10.316494 10.141562 3.778462 11.674491 11.520288 29 C 9.454388 8.763495 3.760528 10.734608 10.120392 30 C 10.473068 9.976404 4.270775 11.793938 11.348617 31 C 11.819625 11.195285 5.699077 13.125794 12.557426 32 H 2.736673 3.856069 4.305600 3.967522 4.822782 33 H 4.135604 4.487383 3.628603 5.466149 5.742832 34 H 2.891524 4.123832 4.787058 4.167587 5.117539 35 H 4.548227 3.839412 4.089524 5.566480 4.988530 36 H 3.347291 3.002397 5.342225 4.128850 3.842418 37 H 4.527548 4.630487 4.294495 5.489178 5.574009 38 H 4.015340 2.893807 4.928731 5.069052 4.213439 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650480 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400446 1.084121 42 H 3.676438 4.781581 7.099514 4.361394 5.342858 43 H 7.572925 8.328526 2.219766 8.915305 9.581925 44 H 5.763140 4.862634 7.956955 6.323493 5.493193 45 H 9.229539 9.525931 2.744185 10.600650 10.868671 46 H 7.383876 6.649271 2.668699 8.633449 8.001635 47 H 11.240652 11.165016 4.653937 12.608543 12.543514 48 H 9.803638 8.856443 4.628107 11.027570 10.178044 21 22 23 24 25 21 C 0.000000 22 C 6.865976 0.000000 23 C 5.039464 8.844953 0.000000 24 C 7.828973 2.537099 9.800627 0.000000 25 C 2.089243 7.654429 5.589855 7.956708 0.000000 26 C 8.833104 3.023297 11.093476 1.402923 9.031445 27 C 8.045733 3.775601 9.771806 1.402355 7.827305 28 C 9.883729 4.406700 12.200164 2.424385 9.869847 29 C 9.184057 4.956927 11.006435 2.425259 8.776268 30 C 10.047658 5.215312 12.165917 2.801316 9.757600 31 C 11.279578 6.619986 13.437204 4.229636 10.841180 32 H 4.931868 4.210356 4.841037 5.685566 6.023747 33 H 3.201144 3.814259 6.125418 4.662330 3.870492 34 H 2.644258 4.596326 5.107551 6.056686 4.134341 35 H 6.394955 4.866506 5.723465 4.890042 6.515558 36 H 6.130151 5.780537 4.312260 6.390238 6.560701 37 H 6.992253 4.638543 5.929343 5.349403 7.579654 38 H 3.676304 5.656483 5.115917 5.626746 3.139002 39 H 4.673879 7.271891 3.372240 7.419843 4.259042 40 H 5.013018 8.508878 2.162160 9.982402 6.291572 41 H 5.752844 9.428323 2.144633 9.837036 5.505680 42 H 1.081205 6.933267 5.137442 8.216906 3.149026 43 H 7.602639 1.080620 9.816345 2.947143 8.460844 44 H 3.135009 8.473722 6.176470 8.520925 1.081465 45 H 8.945494 2.725235 11.329858 2.165018 9.369023 46 H 7.481077 4.041486 8.875985 2.146418 7.163360 47 H 10.712510 5.065776 13.185268 3.407462 10.756832 48 H 9.543650 5.899327 11.167042 3.408624 8.917704 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806950 6.136971 8.074131 7.515919 8.388942 33 H 5.702765 5.023846 6.817063 6.258219 7.061722 34 H 7.053657 6.554319 8.282861 7.860790 8.644859 35 H 6.244498 4.653946 7.180328 5.843058 7.012804 36 H 7.699216 6.337790 8.754293 7.578898 8.706216 37 H 6.537050 5.503410 7.625868 6.756800 7.725927 38 H 6.923162 5.325890 7.787062 6.401757 7.563840 39 H 8.796056 7.039204 9.685851 8.115582 9.387389 40 H 11.140791 10.253462 12.380320 11.584952 12.588992 41 H 11.208848 9.502336 12.145387 10.582880 11.865018 42 H 9.154344 8.590475 10.284722 9.784549 10.576858 43 H 2.914563 4.322615 4.251004 5.322139 5.296578 44 H 9.593356 8.244575 10.320357 9.074087 10.085488 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146737 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381963 3.255962 0.000000 34 H 10.009014 2.600697 1.779371 0.000000 35 H 8.253058 3.058782 4.262087 4.741860 0.000000 36 H 9.983813 2.497252 4.715035 4.522366 1.776206 37 H 9.032229 2.474152 4.856139 4.871244 1.774243 38 H 8.734577 4.031691 2.595468 3.460912 3.485376 39 H 10.537624 4.316163 4.524806 4.583234 3.536804 40 H 13.947519 4.492453 6.144166 4.647957 6.436778 41 H 13.010785 5.802721 6.595950 6.117771 5.550460 42 H 11.854648 4.892618 3.584330 2.543419 6.828023 43 H 6.630580 5.142604 4.653977 5.377116 5.922950 44 H 11.073253 6.955244 4.764856 5.186556 7.110677 45 H 4.579426 6.841233 5.857576 7.035085 6.727583 46 H 4.595303 5.568498 4.590001 6.084858 3.764463 47 H 2.674648 8.952498 7.679136 9.101297 8.210219 48 H 2.674653 8.044138 6.782436 8.410761 6.042608 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982823 4.816677 0.000000 39 H 3.161971 4.703486 2.407632 0.000000 40 H 4.931731 6.133626 6.047650 4.950171 0.000000 41 H 4.514281 6.281909 4.762548 2.499037 4.299195 42 H 6.394128 7.165871 4.506811 5.344463 4.652655 43 H 6.815835 5.598865 6.651085 8.332554 9.348729 44 H 7.244156 8.325831 3.662556 4.640795 7.107312 45 H 8.026526 6.781234 7.418398 9.290151 11.169124 46 H 5.485021 4.852835 4.466718 6.038800 9.507844 47 H 9.749708 8.557183 8.798597 10.735922 13.276566 48 H 7.810283 7.145209 6.522331 8.103547 11.935173 41 42 43 44 45 41 H 0.000000 42 H 6.217624 0.000000 43 H 10.473562 7.597288 0.000000 44 H 5.767600 4.166306 9.282434 0.000000 45 H 11.639691 9.144912 2.246492 10.012361 0.000000 46 H 8.494028 8.085583 4.795914 7.557381 4.296970 47 H 13.190967 11.066857 4.697758 11.212866 2.451857 48 H 10.535503 10.230274 6.345084 9.101546 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760230 0.0623327 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4223403484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3519. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1622 717. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2100 114. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000464 -0.000002881 -0.000001992 2 9 0.000000291 -0.000002230 -0.000000738 3 9 -0.000000161 0.000001150 -0.000000191 4 8 -0.000000200 0.000001360 0.000000568 5 7 -0.000000050 -0.000000975 0.000002708 6 7 0.000000048 -0.000000186 -0.000001300 7 7 -0.000000256 0.000000210 0.000003576 8 7 -0.000000199 -0.000001075 0.000004858 9 7 -0.000000272 0.000002476 -0.000000048 10 6 -0.000000043 0.000000011 0.000000100 11 6 0.000000133 -0.000000364 -0.000001528 12 6 0.000000068 -0.000001248 0.000001228 13 6 -0.000000095 0.000000311 -0.000000035 14 6 0.000000035 0.000000991 -0.000002649 15 6 0.000000184 -0.000000993 -0.000001498 16 6 0.000000157 -0.000000803 -0.000000391 17 6 -0.000000169 0.000001761 0.000000409 18 6 0.000000218 -0.000001051 -0.000001327 19 6 0.000000147 -0.000000573 -0.000000392 20 6 -0.000000261 0.000002078 0.000000238 21 6 0.000000104 -0.000001936 0.000003529 22 6 0.000000393 -0.000002562 -0.000001672 23 6 -0.000000105 0.000000895 -0.000000139 24 6 0.000000110 -0.000000309 -0.000001088 25 6 -0.000000278 0.000000186 0.000004705 26 6 0.000000253 -0.000001113 -0.000001160 27 6 -0.000000082 0.000001253 -0.000000769 28 6 0.000000114 -0.000000392 -0.000000972 29 6 -0.000000146 0.000001946 -0.000000389 30 6 -0.000000071 0.000001145 -0.000000570 31 6 -0.000000337 0.000001836 -0.000000192 32 1 0.000000288 -0.000001279 -0.000001998 33 1 0.000000076 -0.000001402 0.000001336 34 1 0.000000251 -0.000002371 0.000000794 35 1 -0.000000096 0.000001923 -0.000002260 36 1 -0.000000003 0.000001434 -0.000002688 37 1 0.000000140 0.000000678 -0.000003805 38 1 -0.000000256 0.000001393 0.000001666 39 1 -0.000000365 0.000002672 0.000000610 40 1 0.000000209 -0.000001490 -0.000000756 41 1 -0.000000423 0.000003201 0.000000501 42 1 0.000000157 -0.000002891 0.000003146 43 1 0.000000528 -0.000003462 -0.000001846 44 1 -0.000000455 0.000001036 0.000005629 45 1 0.000000363 -0.000002305 -0.000001467 46 1 -0.000000195 0.000001846 -0.000000614 47 1 0.000000165 -0.000001040 -0.000000994 48 1 -0.000000378 0.000003137 -0.000000129 ------------------------------------------------------------------- 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 0.000000141 RMS 0.000000035 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 64 DE= 6.05D-11 DEPred=-7.79D-12 R=-7.76D+00 Trust test=-7.76D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00032 0.00171 0.00309 0.00372 0.00472 Eigenvalues --- 0.00562 0.01008 0.01236 0.01434 0.01515 Eigenvalues --- 0.01812 0.01926 0.01959 0.02063 0.02074 Eigenvalues --- 0.02137 0.02156 0.02168 0.02171 0.02196 Eigenvalues --- 0.02199 0.02208 0.02217 0.02224 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02293 0.02483 Eigenvalues --- 0.02522 0.02677 0.02920 0.03912 0.04699 Eigenvalues --- 0.04871 0.04959 0.05524 0.05609 0.05699 Eigenvalues --- 0.05735 0.05902 0.06425 0.06655 0.07241 Eigenvalues --- 0.07535 0.08209 0.09007 0.09345 0.12344 Eigenvalues --- 0.13944 0.14734 0.15103 0.15974 0.15984 Eigenvalues --- 0.16000 0.16003 0.16005 0.16024 0.16026 Eigenvalues --- 0.16045 0.16117 0.16599 0.16822 0.17347 Eigenvalues --- 0.17841 0.18623 0.20003 0.21004 0.21950 Eigenvalues --- 0.22526 0.22764 0.23318 0.23768 0.24120 Eigenvalues --- 0.24388 0.24565 0.24837 0.24991 0.25037 Eigenvalues --- 0.25179 0.25810 0.25991 0.26739 0.27635 Eigenvalues --- 0.28351 0.29235 0.29417 0.30709 0.31952 Eigenvalues --- 0.32294 0.32910 0.33819 0.34452 0.34489 Eigenvalues --- 0.34544 0.34597 0.34792 0.35192 0.35371 Eigenvalues --- 0.35410 0.35435 0.35466 0.35523 0.35567 Eigenvalues --- 0.35619 0.35696 0.35965 0.36070 0.36270 Eigenvalues --- 0.37394 0.41327 0.42034 0.42729 0.42953 Eigenvalues --- 0.43282 0.44280 0.45444 0.46184 0.46381 Eigenvalues --- 0.46836 0.47030 0.47625 0.47720 0.48255 Eigenvalues --- 0.48930 0.49461 0.50813 0.52183 0.53473 Eigenvalues --- 0.53749 0.55012 0.56845 0.57483 0.61531 Eigenvalues --- 0.63210 0.66194 1.27442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.08736865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34694 0.65306 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 0.00000 -0.00000 0.00000 0.00000 3.23241 R3 2.55181 -0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 -0.00000 0.00000 -0.00000 2.53086 R5 2.65394 0.00000 -0.00000 0.00000 -0.00000 2.65394 R6 1.84544 -0.00000 -0.00000 0.00000 0.00000 1.84544 R7 2.55028 -0.00000 -0.00000 0.00000 0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 0.00000 0.00000 2.73656 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 0.00000 2.45361 R11 2.60126 0.00000 0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 -0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 -0.00000 0.00000 0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 0.00000 -0.00000 2.61654 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 2.62016 0.00000 0.00000 -0.00000 0.00000 2.62016 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61853 0.00000 0.00000 -0.00000 -0.00000 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 2.04207 0.00000 -0.00000 0.00000 -0.00000 2.04207 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65007 0.00000 0.00000 -0.00000 0.00000 2.65007 R42 2.04367 0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 -0.00000 -0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69914 -0.00000 -0.00000 0.00000 -0.00000 2.69914 A1 1.56373 0.00000 -0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 0.00000 0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A4 1.91096 0.00000 -0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 -0.00000 0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 0.00000 -0.00000 0.00000 -0.00000 1.95565 A7 1.79351 0.00000 0.00000 0.00000 0.00000 1.79351 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 1.90863 0.00000 0.00000 -0.00000 0.00000 1.90863 A14 1.92468 0.00000 0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 0.00000 0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 -0.00000 -0.00000 0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 -0.00000 0.00000 -0.00000 1.85529 A18 1.92038 0.00000 -0.00000 0.00000 0.00000 1.92038 A19 1.90047 -0.00000 0.00000 -0.00000 0.00000 1.90047 A20 1.87278 0.00000 0.00000 -0.00000 0.00000 1.87278 A21 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89321 -0.00000 -0.00000 -0.00000 -0.00000 1.89321 A23 1.87753 -0.00000 0.00000 0.00000 0.00000 1.87754 A24 1.89622 -0.00000 -0.00000 -0.00000 -0.00000 1.89622 A25 1.94583 -0.00000 -0.00000 0.00000 -0.00000 1.94583 A26 1.90580 0.00000 -0.00000 0.00000 0.00000 1.90580 A27 2.14683 0.00000 0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 -0.00000 -0.00000 0.00000 -0.00000 2.10647 A29 2.02988 0.00000 -0.00000 0.00000 0.00000 2.02988 A30 1.92527 0.00000 0.00000 -0.00000 0.00000 1.92527 A31 1.93063 0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 0.00000 -0.00000 0.00000 -0.00000 1.92005 A33 1.89954 -0.00000 0.00000 -0.00000 0.00000 1.89954 A34 1.89642 -0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89118 -0.00000 0.00000 0.00000 0.00000 1.89118 A36 1.98258 -0.00000 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1.92684 A55 2.14389 0.00000 -0.00000 0.00000 -0.00000 2.14389 A56 2.21243 -0.00000 0.00000 -0.00000 0.00000 2.21243 A57 1.92232 -0.00000 -0.00000 0.00000 0.00000 1.92232 A58 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A59 2.25462 0.00000 -0.00000 0.00000 0.00000 2.25462 A60 2.06896 0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08481 0.00000 0.00000 -0.00000 0.00000 2.08481 A62 2.12941 -0.00000 -0.00000 0.00000 0.00000 2.12941 A63 2.12514 0.00000 -0.00000 0.00000 -0.00000 2.12514 A64 2.08552 -0.00000 0.00000 -0.00000 0.00000 2.08552 A65 2.07252 -0.00000 0.00000 -0.00000 -0.00000 2.07252 A66 2.00197 -0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12297 0.00000 -0.00000 -0.00000 -0.00000 2.12297 A68 2.15824 0.00000 0.00000 -0.00000 0.00000 2.15824 A69 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A70 2.10203 0.00000 -0.00000 0.00000 0.00000 2.10203 A71 2.07160 0.00000 0.00000 -0.00000 -0.00000 2.07160 A72 2.11038 -0.00000 -0.00000 0.00000 0.00000 2.11038 A73 2.07364 -0.00000 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-3.14140 D115 3.14041 0.00000 0.00000 -0.00000 -0.00000 3.14041 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14096 0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D122 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 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=-9.968236D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701797 2.561321 2 9 0 -3.564246 -1.135630 1.728437 3 9 0 -6.998806 -1.092800 -1.443541 4 8 0 -0.864747 0.296251 -1.249971 5 7 0 -2.135499 2.031957 0.742212 6 7 0 1.550919 -1.020049 0.227153 7 7 0 -1.833441 2.739968 -0.366288 8 7 0 -3.515218 3.729893 0.759017 9 7 0 8.659167 0.912033 -1.677943 10 6 0 -1.554878 -0.207065 -0.135189 11 6 0 -0.884133 -1.560272 0.255168 12 6 0 -1.433958 0.798782 1.032349 13 6 0 -3.029924 -0.450656 -0.476124 14 6 0 -0.801616 -2.504728 -0.945146 15 6 0 0.479662 -1.381936 0.865328 16 6 0 -3.962319 -0.898746 0.460016 17 6 0 -3.507817 -0.232474 -1.769783 18 6 0 2.650893 -0.965771 1.052951 19 6 0 -5.297010 -1.122064 0.166950 20 6 0 -4.838945 -0.442713 -2.115102 21 6 0 -3.139728 2.632622 1.396860 22 6 0 2.402111 -1.304641 2.359961 23 6 0 -5.712467 -0.884498 -1.134363 24 6 0 3.947689 -0.566703 0.488196 25 6 0 -2.690710 3.745938 -0.313065 26 6 0 5.110929 -0.519255 1.271020 27 6 0 4.033255 -0.222287 -0.868512 28 6 0 6.322949 -0.140004 0.719947 29 6 0 5.240417 0.158489 -1.431396 30 6 0 6.394693 0.201846 -0.638248 31 6 0 7.643000 0.593365 -1.211433 32 1 0 -1.525473 -2.012165 1.018098 33 1 0 -0.376765 1.029773 1.186541 34 1 0 -1.850117 0.392431 1.954129 35 1 0 -0.146601 -2.087169 -1.711231 36 1 0 -1.792589 -2.665254 -1.377396 37 1 0 -0.401466 -3.472676 -0.632643 38 1 0 -1.066341 1.250143 -1.305923 39 1 0 -2.801648 0.104993 -2.520019 40 1 0 -5.984067 -1.468808 0.929554 41 1 0 -5.197505 -0.270224 -3.123567 42 1 0 -3.552436 2.246670 2.318661 43 1 0 3.084734 -1.344388 3.196731 44 1 0 -2.712076 4.513911 -1.074202 45 1 0 5.076454 -0.781733 2.323123 46 1 0 3.134842 -0.257685 -1.474174 47 1 0 7.216285 -0.107195 1.334323 48 1 0 5.295572 0.423139 -2.482013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430788 0.000000 3 F 8.744292 4.675413 0.000000 4 O 4.596454 4.267140 6.292345 0.000000 5 N 5.057616 3.612142 6.180079 2.931941 0.000000 6 N 2.560016 5.332179 8.711735 3.122496 4.813492 7 N 5.914160 4.733268 6.521625 2.773268 1.349552 8 N 7.137823 4.961401 6.343896 4.780265 2.187897 9 N 9.346089 12.853334 15.787541 9.553392 11.119182 10 C 3.849738 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087693 6.363440 2.390083 3.835002 12 C 3.655519 2.960509 6.377747 2.405311 1.448123 13 C 5.008350 2.369553 4.135248 2.417581 2.906493 14 C 3.917818 4.081005 6.375509 2.818224 5.020751 15 C 1.747025 4.142320 7.832111 3.016328 4.302196 16 C 5.222232 1.350359 3.589072 3.734571 3.464957 17 C 6.249099 3.613366 3.610208 2.745099 3.649797 18 C 2.535378 6.254046 9.968215 4.388152 5.656190 19 C 6.530110 2.332573 2.343213 4.864590 4.502658 20 C 7.395736 4.108258 2.353425 4.133856 4.647242 21 C 5.939494 3.806558 6.069524 4.199985 1.340835 22 C 1.710515 6.002067 10.143409 5.125117 5.860026 23 C 7.489787 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634857 11.128079 5.188974 6.619874 25 C 7.055659 5.362882 6.576553 4.014010 2.087965 26 C 4.698511 8.709065 12.423506 6.536754 7.700587 27 C 4.972798 8.080864 11.081282 4.940123 6.762364 28 C 6.072994 9.988241 13.529881 7.465512 8.732884 29 C 6.289768 9.443590 12.303027 6.109413 7.914455 30 C 6.761451 10.323299 13.480001 7.285780 8.832845 31 C 8.185782 11.714719 14.740405 8.513021 10.074985 32 H 2.767352 2.330127 6.071432 3.302950 4.099167 33 H 3.259200 3.891357 7.434654 2.590902 2.072425 34 H 3.393825 2.307411 6.345004 3.353574 2.058697 35 H 4.382708 4.941360 6.929152 2.531637 5.190597 36 H 4.786377 3.889050 5.438905 3.106065 5.164699 37 H 3.829439 4.586900 7.060189 3.847146 5.932797 38 H 5.193332 4.597693 6.379848 0.976566 2.439096 39 H 6.457769 4.491112 4.495514 2.324046 3.846959 40 H 6.933418 2.569971 2.608191 5.837224 5.205951 41 H 8.351465 5.192149 2.596884 4.754371 5.442441 42 H 5.845096 3.433433 6.097843 4.874725 2.130494 43 H 2.445364 6.812372 11.102847 6.169543 6.683952 44 H 7.990118 6.363827 7.067366 4.607839 3.129200 45 H 4.429055 8.668368 12.652922 7.016190 7.901164 46 H 4.904634 7.476984 10.168048 4.043987 6.158841 47 H 6.771539 10.836644 14.517464 8.493787 9.611578 48 H 7.113903 9.932474 12.430939 6.283595 8.258616 6 7 8 9 10 6 N 0.000000 7 N 5.093505 0.000000 8 N 6.964954 2.252696 0.000000 9 N 7.608516 10.731105 12.731644 0.000000 10 C 3.230822 2.969177 4.488004 10.390341 0.000000 11 C 2.494415 4.447410 5.929783 10.046084 1.559950 12 C 3.586918 2.425691 3.605242 10.451301 1.545800 13 C 4.669361 3.409357 4.386123 11.829461 1.533406 14 C 3.018771 5.376484 7.009873 10.085518 2.550037 15 C 1.298392 4.884405 6.488541 8.867628 2.553567 16 C 5.519488 4.295945 4.659786 12.928717 2.574581 17 C 5.495347 3.689003 4.700558 12.221040 2.546864 18 C 1.376529 5.987987 7.756068 6.861727 4.435743 19 C 6.848954 5.214974 5.202578 14.223786 3.864204 20 C 6.830069 4.713902 5.236742 13.572969 3.841964 21 C 6.059075 2.196953 1.323571 12.313764 3.594822 22 C 2.313956 6.459969 7.932487 7.769754 4.805019 23 C 7.391135 5.364097 5.450266 14.493684 4.329297 24 C 2.453196 6.714587 8.615629 5.392295 5.549431 25 C 6.402959 1.322769 1.352565 11.777674 4.116794 26 C 3.743545 7.843953 9.629529 4.830628 6.819668 27 C 2.828232 6.591304 8.674561 4.831245 5.636064 28 C 4.877458 8.717846 10.571999 3.509213 7.924387 29 C 4.213328 7.605127 9.706389 3.509482 6.927468 30 C 5.069920 8.614999 10.611588 2.590980 7.975961 31 C 6.464216 9.753210 11.756969 1.162659 9.295157 32 H 3.327774 4.959248 6.082553 10.933731 2.142270 33 H 2.972905 2.730925 4.162128 9.479832 2.159789 34 H 4.067505 3.300840 3.916569 11.131352 2.193584 35 H 2.788844 5.287301 7.161559 9.302574 2.828770 36 H 4.057133 5.499130 6.959139 11.051087 2.764466 37 H 3.250605 6.381100 7.969264 10.119951 3.498861 38 H 3.788687 1.921180 4.050943 9.738493 1.932031 39 H 5.268540 3.538231 4.939754 11.520013 2.709102 40 H 7.580947 6.051504 5.757672 15.062926 4.726879 41 H 7.571710 5.289686 5.822842 13.981950 4.712020 42 H 6.410156 3.226026 2.152633 12.918102 4.004053 43 H 3.358003 7.318847 8.674685 7.741330 5.824190 44 H 7.105728 2.102383 2.149514 11.943333 4.950603 45 H 4.108440 8.208651 9.829447 5.631448 7.095639 46 H 2.446329 5.907383 8.069153 5.650480 4.877388 47 H 5.844270 9.638254 11.411371 3.492060 8.893972 48 H 4.841983 7.788890 9.953338 3.492752 7.268659 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066684 0.000000 15 C 1.504672 2.906092 3.870913 2.485992 0.000000 16 C 3.155125 3.098674 1.395172 3.813621 4.486530 17 C 3.570321 3.635426 1.396258 3.628593 4.915797 18 C 3.672370 4.449728 5.905514 4.275582 2.218702 19 C 4.435459 4.400198 2.450309 4.832917 5.824535 20 C 4.744223 4.800177 2.441080 4.681958 6.168686 21 C 4.896073 2.530906 3.609255 6.110984 5.431315 22 C 3.910869 4.571911 6.187057 4.756870 2.436332 23 C 5.069544 5.082687 2.795985 5.174689 6.525999 24 C 4.938419 5.578779 7.044889 5.326003 3.582463 25 C 5.634046 3.474952 4.213437 6.560414 6.142879 26 C 6.168991 6.680549 8.326507 6.619040 4.728366 27 C 5.218579 5.877608 7.077755 5.347091 4.120559 28 C 7.360381 7.819752 9.434157 7.689206 5.975578 29 C 6.580939 7.143340 8.347583 6.620826 5.505692 30 C 7.542185 8.027142 9.448568 7.694582 6.305291 31 C 8.916338 9.352429 10.749045 8.998924 7.715450 32 H 1.094343 2.812473 2.633322 2.149632 2.107390 33 H 2.798787 1.093064 3.463434 4.149372 2.579338 34 H 2.762723 1.089948 2.829994 4.230683 3.124377 35 H 2.165248 4.184882 3.537968 1.091002 2.743760 36 H 2.170609 4.234977 2.692161 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781441 3.745971 39 H 3.761866 3.869269 2.130343 3.645682 4.943535 40 H 5.145142 5.084881 3.426299 5.607622 6.464631 41 H 5.628966 5.707776 3.426356 5.390952 7.026907 42 H 5.086320 2.870353 3.919108 6.387115 5.615761 43 H 4.944826 5.449432 7.188718 5.797004 3.496177 44 H 6.481072 4.457951 5.010553 7.275150 6.979253 45 H 6.356977 6.822726 8.582468 6.942766 4.859620 46 H 4.565033 5.317210 6.248014 4.563417 3.713111 47 H 8.300167 8.702798 10.410595 8.673574 6.872191 48 H 7.043780 7.601213 8.608193 6.936142 6.136447 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640079 6.814342 0.000000 19 C 1.384615 2.782718 7.998662 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286244 6.826273 4.501579 4.967786 22 C 6.654361 7.289141 1.372954 8.007440 8.555817 23 C 2.367544 2.385241 8.645041 1.386527 1.385664 24 C 7.917025 7.797098 1.469654 9.266935 9.165013 25 C 4.877267 4.314795 7.252512 5.542623 5.040541 26 C 9.117323 9.143933 2.509723 10.483681 10.510551 27 C 8.133375 7.594745 2.481071 9.430569 8.962059 28 C 10.316492 10.141561 3.778462 11.674490 11.520287 29 C 9.454393 8.763501 3.760529 10.734613 10.120397 30 C 10.473070 9.976407 4.270775 11.793939 11.348620 31 C 11.819627 11.195288 5.699077 13.125796 12.557429 32 H 2.736673 3.856069 4.305600 3.967522 4.822782 33 H 4.135604 4.487383 3.628603 5.466149 5.742831 34 H 2.891524 4.123832 4.787058 4.167586 5.117538 35 H 4.548227 3.839413 4.089524 5.566481 4.988531 36 H 3.347291 3.002397 5.342225 4.128850 3.842418 37 H 4.527548 4.630487 4.294496 5.489178 5.574009 38 H 4.015340 2.893807 4.928732 5.069051 4.213439 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650480 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400446 1.084121 42 H 3.676440 4.781582 7.099514 4.361396 5.342859 43 H 7.572924 8.328526 2.219766 8.915304 9.581925 44 H 5.763140 4.862634 7.956955 6.323493 5.493193 45 H 9.229533 9.525926 2.744185 10.600645 10.868666 46 H 7.383885 6.649281 2.668699 8.633457 8.001644 47 H 11.240648 11.165013 4.653937 12.608540 12.543511 48 H 9.803646 8.856453 4.628107 11.027578 10.178053 21 22 23 24 25 21 C 0.000000 22 C 6.865973 0.000000 23 C 5.039464 8.844953 0.000000 24 C 7.828974 2.537099 9.800628 0.000000 25 C 2.089243 7.654427 5.589855 7.956710 0.000000 26 C 8.833092 3.023297 11.093474 1.402923 9.031433 27 C 8.045750 3.775601 9.771811 1.402355 7.827325 28 C 9.883720 4.406699 12.200163 2.424385 9.869838 29 C 9.184073 4.956927 11.006440 2.425259 8.776288 30 C 10.047663 5.215312 12.165919 2.801316 9.757606 31 C 11.279583 6.619986 13.437207 4.229636 10.841187 32 H 4.931869 4.210356 4.841037 5.685566 6.023747 33 H 3.201144 3.814257 6.125417 4.662331 3.870493 34 H 2.644258 4.596324 5.107551 6.056687 4.134341 35 H 6.394956 4.866507 5.723466 4.890041 6.515558 36 H 6.130152 5.780537 4.312261 6.390238 6.560701 37 H 6.992254 4.638544 5.929344 5.349402 7.579654 38 H 3.676305 5.656482 5.115917 5.626748 3.139002 39 H 4.673879 7.271890 3.372240 7.419844 4.259042 40 H 5.013019 8.508877 2.162160 9.982402 6.291572 41 H 5.752844 9.428322 2.144633 9.837037 5.505679 42 H 1.081205 6.933264 5.137443 8.216906 3.149026 43 H 7.602636 1.080620 9.816345 2.947143 8.460842 44 H 3.135009 8.473720 6.176470 8.520927 1.081465 45 H 8.945470 2.725234 11.329854 2.165019 9.368998 46 H 7.481106 4.041486 8.875993 2.146418 7.163395 47 H 10.712493 5.065776 13.185266 3.407462 10.756815 48 H 9.543677 5.899327 11.167050 3.408624 8.917737 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136971 8.074132 7.515918 8.388942 33 H 5.702755 5.023860 6.817057 6.258232 7.061725 34 H 7.053650 6.554330 8.282856 7.860800 8.644862 35 H 6.244502 4.653940 7.180331 5.843052 7.012803 36 H 7.699220 6.337784 8.754296 7.578893 8.706216 37 H 6.537058 5.503400 7.625874 6.756790 7.725925 38 H 6.923156 5.325904 7.787058 6.401770 7.563845 39 H 8.796053 7.039211 9.685850 8.115589 9.387392 40 H 11.140789 10.253467 12.380319 11.584957 12.588994 41 H 11.208846 9.502341 12.145387 10.582885 11.865020 42 H 9.154332 8.590490 10.284714 9.784565 10.576861 43 H 2.914562 4.322616 4.251004 5.322139 5.296577 44 H 9.593344 8.244596 10.320348 9.074109 10.085495 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381967 3.255962 0.000000 34 H 10.009018 2.600698 1.779371 0.000000 35 H 8.253057 3.058782 4.262087 4.741861 0.000000 36 H 9.983812 2.497252 4.715035 4.522366 1.776206 37 H 9.032227 2.474152 4.856139 4.871244 1.774243 38 H 8.734582 4.031691 2.595469 3.460912 3.485376 39 H 10.537627 4.316162 4.524806 4.583234 3.536805 40 H 13.947521 4.492453 6.144166 4.647957 6.436779 41 H 13.010788 5.802721 6.595950 6.117770 5.550461 42 H 11.854652 4.892619 3.584330 2.543419 6.828023 43 H 6.630580 5.142604 4.653975 5.377114 5.922950 44 H 11.073261 6.955244 4.764856 5.186556 7.110677 45 H 4.579426 6.841235 5.857557 7.035070 6.727591 46 H 4.595303 5.568497 4.590027 6.084877 3.764449 47 H 2.674648 8.952499 7.679124 9.101287 8.210224 48 H 2.674653 8.044137 6.782456 8.410777 6.042599 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.982823 4.816677 0.000000 39 H 3.161970 4.703486 2.407631 0.000000 40 H 4.931732 6.133626 6.047650 4.950171 0.000000 41 H 4.514281 6.281910 4.762547 2.499037 4.299195 42 H 6.394129 7.165872 4.506811 5.344464 4.652657 43 H 6.815835 5.598866 6.651084 8.332553 9.348728 44 H 7.244155 8.325831 3.662556 4.640794 7.107312 45 H 8.026534 6.781248 7.418385 9.290146 11.169119 46 H 5.485010 4.852815 4.466744 6.038812 9.507851 47 H 9.749713 8.557193 8.798589 10.735919 13.276562 48 H 7.810274 7.145193 6.522352 8.103557 11.935179 41 42 43 44 45 41 H 0.000000 42 H 6.217625 0.000000 43 H 10.473561 7.597285 0.000000 44 H 5.767599 4.166306 9.282432 0.000000 45 H 11.639687 9.144889 2.246491 10.012336 0.000000 46 H 8.494037 8.085610 4.795914 7.557418 4.296970 47 H 13.190964 11.066840 4.697757 11.212848 2.451857 48 H 10.535512 10.230298 6.345084 9.101581 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760231 0.0623327 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4222264240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2838 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3131 590. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000477 -0.000002886 -0.000001949 2 9 0.000000303 -0.000002229 -0.000000713 3 9 -0.000000153 0.000001156 -0.000000192 4 8 -0.000000199 0.000001355 0.000000572 5 7 -0.000000110 -0.000000966 0.000002770 6 7 0.000000068 -0.000000179 -0.000001289 7 7 -0.000000210 0.000000236 0.000003498 8 7 -0.000000179 -0.000001158 0.000004914 9 7 -0.000000311 0.000002464 -0.000000028 10 6 -0.000000038 0.000000029 0.000000093 11 6 0.000000132 -0.000000371 -0.000001562 12 6 0.000000088 -0.000001296 0.000001217 13 6 -0.000000074 0.000000306 0.000000009 14 6 0.000000032 0.000001010 -0.000002649 15 6 0.000000185 -0.000000981 -0.000001529 16 6 0.000000145 -0.000000793 -0.000000435 17 6 -0.000000184 0.000001762 0.000000383 18 6 0.000000223 -0.000001052 -0.000001333 19 6 0.000000115 -0.000000567 -0.000000433 20 6 -0.000000256 0.000002077 0.000000240 21 6 0.000000053 -0.000001867 0.000003525 22 6 0.000000405 -0.000002557 -0.000001690 23 6 -0.000000107 0.000000881 -0.000000090 24 6 0.000000114 -0.000000307 -0.000001083 25 6 -0.000000278 0.000000179 0.000004706 26 6 0.000000195 -0.000001138 -0.000001175 27 6 -0.000000106 0.000001244 -0.000000702 28 6 0.000000101 -0.000000431 -0.000000882 29 6 -0.000000244 0.000001968 -0.000000445 30 6 -0.000000130 0.000001132 -0.000000534 31 6 -0.000000140 0.000001898 -0.000000289 32 1 0.000000282 -0.000001285 -0.000001983 33 1 0.000000084 -0.000001399 0.000001337 34 1 0.000000247 -0.000002360 0.000000786 35 1 -0.000000104 0.000001916 -0.000002250 36 1 -0.000000005 0.000001431 -0.000002687 37 1 0.000000144 0.000000670 -0.000003803 38 1 -0.000000256 0.000001396 0.000001670 39 1 -0.000000361 0.000002667 0.000000609 40 1 0.000000219 -0.000001482 -0.000000755 41 1 -0.000000420 0.000003198 0.000000497 42 1 0.000000176 -0.000002889 0.000003124 43 1 0.000000523 -0.000003464 -0.000001854 44 1 -0.000000455 0.000001041 0.000005616 45 1 0.000000368 -0.000002348 -0.000001485 46 1 -0.000000188 0.000001884 -0.000000612 47 1 0.000000197 -0.000001075 -0.000001002 48 1 -0.000000370 0.000003181 -0.000000131 ------------------------------------------------------------------- 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 0.000000075 RMS 0.000000018 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 65 DE= -1.96D-11 DEPred=-9.97D-12 R= 1.96D+00 Trust test= 1.96D+00 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00036 0.00187 0.00241 0.00393 0.00468 Eigenvalues --- 0.00550 0.00975 0.01215 0.01423 0.01519 Eigenvalues --- 0.01807 0.01919 0.01943 0.02056 0.02074 Eigenvalues --- 0.02137 0.02143 0.02161 0.02171 0.02196 Eigenvalues --- 0.02201 0.02208 0.02220 0.02223 0.02237 Eigenvalues --- 0.02247 0.02268 0.02276 0.02292 0.02480 Eigenvalues --- 0.02521 0.02666 0.02827 0.03873 0.04739 Eigenvalues --- 0.04864 0.04960 0.05532 0.05580 0.05679 Eigenvalues --- 0.05748 0.05903 0.06437 0.06567 0.07035 Eigenvalues --- 0.07538 0.08178 0.08965 0.09315 0.11781 Eigenvalues --- 0.13002 0.13899 0.14972 0.15974 0.15994 Eigenvalues --- 0.15999 0.16003 0.16007 0.16022 0.16023 Eigenvalues --- 0.16055 0.16124 0.16617 0.16682 0.17229 Eigenvalues --- 0.17889 0.18673 0.18768 0.21504 0.21931 Eigenvalues --- 0.22523 0.22671 0.23252 0.23663 0.24201 Eigenvalues --- 0.24306 0.24598 0.24804 0.24988 0.25066 Eigenvalues --- 0.25189 0.25787 0.25936 0.26665 0.27679 Eigenvalues --- 0.28177 0.29191 0.29444 0.30756 0.31894 Eigenvalues --- 0.31980 0.32639 0.33863 0.34447 0.34488 Eigenvalues --- 0.34541 0.34632 0.34797 0.35113 0.35251 Eigenvalues --- 0.35408 0.35438 0.35463 0.35524 0.35590 Eigenvalues --- 0.35638 0.35666 0.35880 0.36118 0.36278 Eigenvalues --- 0.37347 0.41262 0.41894 0.42365 0.42923 Eigenvalues --- 0.43248 0.44076 0.45389 0.46287 0.46382 Eigenvalues --- 0.46856 0.46929 0.47649 0.47700 0.48061 Eigenvalues --- 0.48871 0.49604 0.50397 0.52099 0.53317 Eigenvalues --- 0.53840 0.55450 0.56813 0.57591 0.61491 Eigenvalues --- 0.63145 0.66217 1.26885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-6.71269922D-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: 0.69224 0.30776 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65394 0.00000 0.00000 -0.00000 -0.00000 2.65394 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 -0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 -0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 -0.00000 -0.00000 2.50119 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 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 -0.00000 0.00000 -0.00000 0.00000 2.61654 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 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-3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D115 3.14041 -0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 0.00000 0.00000 0.00020 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14096 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D122 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 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 0.000005 0.000004 NO Predicted change in Energy=-1.303684D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701788 2.561324 2 9 0 -3.564247 -1.135632 1.728436 3 9 0 -6.998804 -1.092805 -1.443546 4 8 0 -0.864747 0.296254 -1.249968 5 7 0 -2.135503 2.031958 0.742213 6 7 0 1.550920 -1.020047 0.227154 7 7 0 -1.833444 2.739970 -0.366285 8 7 0 -3.515225 3.729892 0.759017 9 7 0 8.659170 0.912023 -1.677948 10 6 0 -1.554878 -0.207063 -0.135187 11 6 0 -0.884132 -1.560269 0.255171 12 6 0 -1.433961 0.798784 1.032352 13 6 0 -3.029924 -0.450655 -0.476124 14 6 0 -0.801614 -2.504726 -0.945144 15 6 0 0.479663 -1.381932 0.865330 16 6 0 -3.962320 -0.898748 0.460014 17 6 0 -3.507815 -0.232474 -1.769783 18 6 0 2.650894 -0.965768 1.052952 19 6 0 -5.297010 -1.122068 0.166947 20 6 0 -4.838942 -0.442715 -2.115105 21 6 0 -3.139735 2.632620 1.396860 22 6 0 2.402112 -1.304634 2.359963 23 6 0 -5.712465 -0.884501 -1.134367 24 6 0 3.947690 -0.566703 0.488195 25 6 0 -2.690715 3.745939 -0.313064 26 6 0 5.110932 -0.519262 1.271018 27 6 0 4.033254 -0.222282 -0.868511 28 6 0 6.322952 -0.140013 0.719944 29 6 0 5.240418 0.158491 -1.431396 30 6 0 6.394695 0.201841 -0.638251 31 6 0 7.643003 0.593357 -1.211437 32 1 0 -1.525471 -2.012163 1.018101 33 1 0 -0.376769 1.029776 1.186545 34 1 0 -1.850121 0.392432 1.954130 35 1 0 -0.146600 -2.087166 -1.711229 36 1 0 -1.792588 -2.665253 -1.377393 37 1 0 -0.401463 -3.472673 -0.632640 38 1 0 -1.066342 1.250146 -1.305920 39 1 0 -2.801646 0.104995 -2.520019 40 1 0 -5.984066 -1.468813 0.929550 41 1 0 -5.197502 -0.270225 -3.123570 42 1 0 -3.552444 2.246667 2.318660 43 1 0 3.084735 -1.344378 3.196733 44 1 0 -2.712081 4.513912 -1.074200 45 1 0 5.076458 -0.781743 2.323119 46 1 0 3.134841 -0.257676 -1.474172 47 1 0 7.216290 -0.107209 1.334317 48 1 0 5.295571 0.423144 -2.482013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430790 0.000000 3 F 8.744293 4.675413 0.000000 4 O 4.596452 4.267140 6.292346 0.000000 5 N 5.057614 3.612142 6.180079 2.931941 0.000000 6 N 2.560016 5.332180 8.711734 3.122496 4.813496 7 N 5.914157 4.733269 6.521626 2.773269 1.349552 8 N 7.137821 4.961401 6.343896 4.780264 2.187897 9 N 9.346089 12.853337 15.787540 9.553394 11.119191 10 C 3.849737 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087692 6.363440 2.390083 3.835002 12 C 3.655517 2.960510 6.377747 2.405311 1.448123 13 C 5.008350 2.369553 4.135248 2.417581 2.906493 14 C 3.917819 4.081003 6.375507 2.818225 5.020751 15 C 1.747025 4.142321 7.832111 3.016327 4.302196 16 C 5.222233 1.350359 3.589072 3.734571 3.464957 17 C 6.249099 3.613366 3.610208 2.745099 3.649797 18 C 2.535378 6.254048 9.968215 4.388151 5.656193 19 C 6.530112 2.332573 2.343213 4.864590 4.502659 20 C 7.395737 4.108258 2.353425 4.133856 4.647242 21 C 5.939492 3.806558 6.069523 4.199985 1.340835 22 C 1.710515 6.002069 10.143410 5.125115 5.860027 23 C 7.489788 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634860 11.128079 5.188975 6.619880 25 C 7.055656 5.362883 6.576554 4.014010 2.087965 26 C 4.698511 8.709069 12.423507 6.536756 7.700597 27 C 4.972798 8.080865 11.081281 4.940122 6.762367 28 C 6.072994 9.988245 13.529882 7.465514 8.732894 29 C 6.289767 9.443591 12.303025 6.109413 7.914460 30 C 6.761451 10.323302 13.480001 7.285781 8.832853 31 C 8.185782 11.714722 14.740404 8.513023 10.074994 32 H 2.767353 2.330127 6.071433 3.302950 4.099167 33 H 3.259196 3.891357 7.434654 2.590902 2.072425 34 H 3.393824 2.307412 6.345004 3.353574 2.058697 35 H 4.382709 4.941358 6.929149 2.531637 5.190597 36 H 4.786378 3.889047 5.438902 3.106066 5.164699 37 H 3.829441 4.586899 7.060188 3.847146 5.932797 38 H 5.193329 4.597694 6.379849 0.976566 2.439096 39 H 6.457768 4.491111 4.495514 2.324046 3.846959 40 H 6.933420 2.569971 2.608191 5.837224 5.205951 41 H 8.351465 5.192148 2.596884 4.754371 5.442441 42 H 5.845094 3.433432 6.097842 4.874724 2.130494 43 H 2.445364 6.812374 11.102848 6.169541 6.683951 44 H 7.990114 6.363827 7.067368 4.607839 3.129200 45 H 4.429054 8.668373 12.652924 7.016192 7.901175 46 H 4.904634 7.476984 10.168045 4.043984 6.158841 47 H 6.771539 10.836649 14.517466 8.493790 9.611590 48 H 7.113903 9.932475 12.430936 6.283594 8.258619 6 7 8 9 10 6 N 0.000000 7 N 5.093508 0.000000 8 N 6.964957 2.252696 0.000000 9 N 7.608516 10.731114 12.731657 0.000000 10 C 3.230823 2.969177 4.488004 10.390344 0.000000 11 C 2.494415 4.447411 5.929782 10.046084 1.559950 12 C 3.586922 2.425691 3.605241 10.451308 1.545800 13 C 4.669361 3.409358 4.386122 11.829462 1.533406 14 C 3.018770 5.376485 7.009872 10.085515 2.550037 15 C 1.298392 4.884405 6.488542 8.867628 2.553567 16 C 5.519488 4.295946 4.659786 12.928719 2.574581 17 C 5.495346 3.689004 4.700556 12.221040 2.546863 18 C 1.376529 5.987989 7.756071 6.861727 4.435744 19 C 6.848955 5.214975 5.202578 14.223787 3.864204 20 C 6.830068 4.713902 5.236740 13.572968 3.841964 21 C 6.059079 2.196953 1.323571 12.313775 3.594822 22 C 2.313956 6.459968 7.932487 7.769754 4.805018 23 C 7.391135 5.364098 5.450265 14.493684 4.329297 24 C 2.453196 6.714591 8.615636 5.392295 5.549433 25 C 6.402962 1.322769 1.352565 11.777685 4.116794 26 C 3.743544 7.843960 9.629540 4.830628 6.819671 27 C 2.828232 6.591306 8.674565 4.831245 5.636064 28 C 4.877458 8.717855 10.572012 3.509213 7.924390 29 C 4.213328 7.605131 9.706395 3.509482 6.927469 30 C 5.069920 8.615006 10.611598 2.590980 7.975963 31 C 6.464216 9.753218 11.756980 1.162659 9.295160 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972910 2.730924 4.162129 9.479841 2.159789 34 H 4.067508 3.300840 3.916569 11.131359 2.193584 35 H 2.788843 5.287302 7.161558 9.302571 2.828770 36 H 4.057132 5.499131 6.959138 11.051085 2.764467 37 H 3.250602 6.381101 7.969264 10.119945 3.498861 38 H 3.788687 1.921181 4.050943 9.738496 1.932031 39 H 5.268540 3.538231 4.939752 11.520012 2.709102 40 H 7.580948 6.051505 5.757672 15.062928 4.726879 41 H 7.571709 5.289686 5.822841 13.981948 4.712020 42 H 6.410160 3.226026 2.152633 12.918114 4.004052 43 H 3.358003 7.318845 8.674684 7.741330 5.824190 44 H 7.105730 2.102383 2.149514 11.943344 4.950603 45 H 4.108440 8.208661 9.829460 5.631448 7.095643 46 H 2.446329 5.907381 8.069152 5.650480 4.877387 47 H 5.844270 9.638265 11.411386 3.492060 8.893975 48 H 4.841983 7.788893 9.953341 3.492752 7.268659 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066684 0.000000 15 C 1.504671 2.906092 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813620 4.486530 17 C 3.570321 3.635426 1.396258 3.628592 4.915797 18 C 3.672370 4.449731 5.905515 4.275581 2.218702 19 C 4.435459 4.400198 2.450309 4.832915 5.824536 20 C 4.744223 4.800177 2.441080 4.681957 6.168686 21 C 4.896072 2.530906 3.609254 6.110983 5.431316 22 C 3.910870 4.571911 6.187057 4.756870 2.436332 23 C 5.069544 5.082687 2.795985 5.174687 6.526000 24 C 4.938419 5.578784 7.044890 5.326001 3.582464 25 C 5.634046 3.474952 4.213437 6.560414 6.142879 26 C 6.168990 6.680557 8.326509 6.619037 4.728366 27 C 5.218579 5.877610 7.077754 5.347091 4.120559 28 C 7.360381 7.819760 9.434160 7.689202 5.975578 29 C 6.580939 7.143344 8.347583 6.620824 5.505692 30 C 7.542185 8.027148 9.448570 7.694579 6.305291 31 C 8.916338 9.352436 10.749046 8.998921 7.715450 32 H 1.094343 2.812472 2.633323 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149373 2.579339 34 H 2.762723 1.089948 2.829994 4.230683 3.124378 35 H 2.165248 4.184882 3.537966 1.091002 2.743760 36 H 2.170609 4.234977 2.692160 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093024 2.718730 38 H 3.220037 2.409645 2.727075 3.781442 3.745970 39 H 3.761867 3.869269 2.130343 3.645683 4.943534 40 H 5.145141 5.084881 3.426299 5.607620 6.464632 41 H 5.628966 5.707775 3.426356 5.390952 7.026906 42 H 5.086319 2.870353 3.919107 6.387114 5.615762 43 H 4.944826 5.449432 7.188718 5.797005 3.496177 44 H 6.481073 4.457951 5.010554 7.275151 6.979253 45 H 6.356977 6.822735 8.582471 6.942762 4.859620 46 H 4.565033 5.317210 6.248013 4.563418 3.713111 47 H 8.300167 8.702807 10.410597 8.673570 6.872191 48 H 7.043780 7.601215 8.608193 6.936142 6.136447 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640080 6.814342 0.000000 19 C 1.384615 2.782718 7.998663 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744981 4.286243 6.826277 4.501578 4.967785 22 C 6.654362 7.289140 1.372954 8.007442 8.555817 23 C 2.367544 2.385241 8.645041 1.386527 1.385664 24 C 7.917026 7.797098 1.469654 9.266937 9.165013 25 C 4.877268 4.314794 7.252514 5.542623 5.040541 26 C 9.117326 9.143934 2.509723 10.483683 10.510551 27 C 8.133375 7.594743 2.481071 9.430568 8.962057 28 C 10.316495 10.141562 3.778462 11.674492 11.520287 29 C 9.454394 8.763500 3.760529 10.734613 10.120395 30 C 10.473072 9.976407 4.270775 11.793941 11.348619 31 C 11.819629 11.195288 5.699077 13.125797 12.557428 32 H 2.736674 3.856070 4.305599 3.967522 4.822783 33 H 4.135604 4.487382 3.628606 5.466149 5.742831 34 H 2.891524 4.123832 4.787062 4.167587 5.117538 35 H 4.548225 3.839411 4.089524 5.566478 4.988528 36 H 3.347289 3.002398 5.342224 4.128847 3.842418 37 H 4.527547 4.630487 4.294494 5.489177 5.574009 38 H 4.015340 2.893807 4.928731 5.069052 4.213439 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650481 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400447 1.084121 42 H 3.676438 4.781580 7.099518 4.361394 5.342858 43 H 7.572925 8.328525 2.219766 8.915306 9.581925 44 H 5.763141 4.862634 7.956957 6.323493 5.493193 45 H 9.229537 9.525927 2.744185 10.600648 10.868668 46 H 7.383884 6.649278 2.668699 8.633455 8.001641 47 H 11.240651 11.165015 4.653937 12.608543 12.543512 48 H 9.803646 8.856451 4.628107 11.027577 10.178050 21 22 23 24 25 21 C 0.000000 22 C 6.865974 0.000000 23 C 5.039463 8.844954 0.000000 24 C 7.828980 2.537099 9.800628 0.000000 25 C 2.089243 7.654426 5.589856 7.956715 0.000000 26 C 8.833103 3.023297 11.093476 1.402923 9.031442 27 C 8.045754 3.775601 9.771809 1.402355 7.827328 28 C 9.883732 4.406699 12.200164 2.424385 9.869849 29 C 9.184079 4.956927 11.006439 2.425259 8.776293 30 C 10.047672 5.215312 12.165919 2.801316 9.757615 31 C 11.279594 6.619986 13.437207 4.229636 10.841197 32 H 4.931868 4.210356 4.841038 5.685565 6.023747 33 H 3.201144 3.814257 6.125418 4.662337 3.870492 34 H 2.644258 4.596326 5.107551 6.056692 4.134341 35 H 6.394955 4.866507 5.723463 4.890040 6.515558 36 H 6.130151 5.780538 4.312259 6.390237 6.560702 37 H 6.992253 4.638544 5.929343 5.349399 7.579654 38 H 3.676305 5.656480 5.115917 5.626749 3.139002 39 H 4.673878 7.271889 3.372240 7.419843 4.259041 40 H 5.013019 8.508879 2.162160 9.982404 6.291573 41 H 5.752843 9.428322 2.144633 9.837036 5.505679 42 H 1.081205 6.933266 5.137441 8.216913 3.149026 43 H 7.602637 1.080620 9.816346 2.947143 8.460840 44 H 3.135009 8.473719 6.176471 8.520932 1.081465 45 H 8.945483 2.725234 11.329856 2.165018 9.369010 46 H 7.481105 4.041486 8.875990 2.146418 7.163393 47 H 10.712508 5.065776 13.185268 3.407462 10.756828 48 H 9.543680 5.899327 11.167048 3.408624 8.917739 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136971 8.074131 7.515918 8.388942 33 H 5.702764 5.023864 6.817066 6.258238 7.061733 34 H 7.053658 6.554333 8.282864 7.860805 8.644868 35 H 6.244499 4.653939 7.180328 5.843051 7.012801 36 H 7.699217 6.337784 8.754293 7.578892 8.706213 37 H 6.537052 5.503398 7.625868 6.756787 7.725920 38 H 6.923159 5.325904 7.787062 6.401771 7.563848 39 H 8.796053 7.039208 9.685850 8.115587 9.387391 40 H 11.140792 10.253467 12.380321 11.584957 12.588996 41 H 11.208846 9.502339 12.145387 10.582883 11.865019 42 H 9.154344 8.590495 10.284726 9.784571 10.576872 43 H 2.914562 4.322615 4.251004 5.322139 5.296577 44 H 9.593353 8.244598 10.320359 9.074113 10.085503 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381976 3.255961 0.000000 34 H 10.009025 2.600697 1.779371 0.000000 35 H 8.253055 3.058782 4.262089 4.741861 0.000000 36 H 9.983809 2.497251 4.715035 4.522366 1.776206 37 H 9.032222 2.474152 4.856139 4.871244 1.774243 38 H 8.734585 4.031691 2.595468 3.460912 3.485377 39 H 10.537627 4.316164 4.524806 4.583234 3.536804 40 H 13.947522 4.492454 6.144166 4.647957 6.436776 41 H 13.010787 5.802722 6.595950 6.117770 5.550458 42 H 11.854664 4.892618 3.584330 2.543418 6.828022 43 H 6.630580 5.142604 4.653974 5.377115 5.922951 44 H 11.073271 6.955244 4.764856 5.186556 7.110677 45 H 4.579426 6.841234 5.857567 7.035079 6.727587 46 H 4.595303 5.568497 4.590027 6.084878 3.764450 47 H 2.674648 8.952498 7.679135 9.101297 8.210221 48 H 2.674653 8.044137 6.782460 8.410780 6.042599 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982824 4.816678 0.000000 39 H 3.161972 4.703486 2.407631 0.000000 40 H 4.931728 6.133625 6.047651 4.950171 0.000000 41 H 4.514281 6.281910 4.762548 2.499037 4.299195 42 H 6.394127 7.165871 4.506811 5.344462 4.652656 43 H 6.815836 5.598867 6.651081 8.332552 9.348731 44 H 7.244157 8.325831 3.662557 4.640794 7.107313 45 H 8.026530 6.781241 7.418389 9.290146 11.169123 46 H 5.485011 4.852816 4.466740 6.038808 9.507850 47 H 9.749709 8.557185 8.798594 10.735920 13.276566 48 H 7.810274 7.145192 6.522351 8.103555 11.935179 41 42 43 44 45 41 H 0.000000 42 H 6.217623 0.000000 43 H 10.473561 7.597287 0.000000 44 H 5.767599 4.166306 9.282430 0.000000 45 H 11.639687 9.144903 2.246491 10.012347 0.000000 46 H 8.494033 8.085610 4.795914 7.557415 4.296970 47 H 13.190965 11.066856 4.697757 11.212861 2.451857 48 H 10.535508 10.230302 6.345084 9.101583 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760232 0.0623326 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4221233225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 3361 2800. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000462 -0.000002905 -0.000001950 2 9 0.000000306 -0.000002232 -0.000000705 3 9 -0.000000146 0.000001160 -0.000000185 4 8 -0.000000180 0.000001347 0.000000545 5 7 -0.000000094 -0.000001003 0.000002781 6 7 0.000000123 -0.000000160 -0.000001277 7 7 -0.000000219 0.000000233 0.000003480 8 7 -0.000000151 -0.000001133 0.000004879 9 7 -0.000000369 0.000002458 0.000000000 10 6 -0.000000035 0.000000015 0.000000112 11 6 0.000000118 -0.000000355 -0.000001558 12 6 0.000000080 -0.000001285 0.000001215 13 6 -0.000000074 0.000000315 -0.000000020 14 6 0.000000038 0.000000997 -0.000002651 15 6 0.000000206 -0.000000990 -0.000001506 16 6 0.000000127 -0.000000803 -0.000000401 17 6 -0.000000187 0.000001757 0.000000374 18 6 0.000000214 -0.000001046 -0.000001344 19 6 0.000000121 -0.000000564 -0.000000420 20 6 -0.000000268 0.000002073 0.000000243 21 6 0.000000071 -0.000001858 0.000003509 22 6 0.000000408 -0.000002555 -0.000001727 23 6 -0.000000100 0.000000892 -0.000000115 24 6 0.000000112 -0.000000315 -0.000001080 25 6 -0.000000322 0.000000207 0.000004730 26 6 0.000000136 -0.000001135 -0.000001194 27 6 -0.000000132 0.000001218 -0.000000666 28 6 0.000000073 -0.000000464 -0.000000717 29 6 -0.000000381 0.000001940 -0.000000518 30 6 -0.000000223 0.000001105 -0.000000491 31 6 0.000000150 0.000001980 -0.000000422 32 1 0.000000277 -0.000001286 -0.000001984 33 1 0.000000087 -0.000001403 0.000001333 34 1 0.000000248 -0.000002371 0.000000797 35 1 -0.000000098 0.000001922 -0.000002253 36 1 -0.000000010 0.000001434 -0.000002688 37 1 0.000000140 0.000000675 -0.000003801 38 1 -0.000000268 0.000001398 0.000001682 39 1 -0.000000359 0.000002665 0.000000602 40 1 0.000000215 -0.000001481 -0.000000755 41 1 -0.000000419 0.000003198 0.000000500 42 1 0.000000168 -0.000002889 0.000003144 43 1 0.000000513 -0.000003467 -0.000001857 44 1 -0.000000452 0.000001024 0.000005626 45 1 0.000000384 -0.000002313 -0.000001490 46 1 -0.000000169 0.000001861 -0.000000613 47 1 0.000000222 -0.000001038 -0.000001000 48 1 -0.000000343 0.000003171 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005626 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 0.000000033 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 66 DE= -3.64D-11 DEPred=-1.30D-12 R= 2.79D+01 Trust test= 2.79D+01 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00034 0.00179 0.00265 0.00372 0.00431 Eigenvalues --- 0.00568 0.01005 0.01200 0.01433 0.01516 Eigenvalues --- 0.01813 0.01924 0.01954 0.02063 0.02074 Eigenvalues --- 0.02137 0.02156 0.02168 0.02170 0.02196 Eigenvalues --- 0.02200 0.02208 0.02218 0.02225 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02294 0.02483 Eigenvalues --- 0.02522 0.02700 0.02917 0.03905 0.04703 Eigenvalues --- 0.04877 0.04963 0.05518 0.05611 0.05698 Eigenvalues --- 0.05724 0.05920 0.06432 0.06661 0.07254 Eigenvalues --- 0.07543 0.08210 0.08998 0.09338 0.12324 Eigenvalues --- 0.13861 0.14613 0.15072 0.15976 0.15981 Eigenvalues --- 0.15998 0.16003 0.16008 0.16021 0.16026 Eigenvalues --- 0.16061 0.16111 0.16610 0.16787 0.17276 Eigenvalues --- 0.17817 0.18614 0.19995 0.20971 0.21949 Eigenvalues --- 0.22527 0.22791 0.23304 0.23768 0.24094 Eigenvalues --- 0.24355 0.24556 0.24784 0.24990 0.25041 Eigenvalues --- 0.25217 0.25747 0.25943 0.26733 0.27674 Eigenvalues --- 0.28343 0.29174 0.29420 0.30722 0.31922 Eigenvalues --- 0.32215 0.32861 0.33825 0.34451 0.34489 Eigenvalues --- 0.34545 0.34584 0.34792 0.35166 0.35355 Eigenvalues --- 0.35409 0.35421 0.35461 0.35520 0.35576 Eigenvalues --- 0.35617 0.35684 0.35906 0.36089 0.36263 Eigenvalues --- 0.37379 0.41472 0.41862 0.42628 0.42940 Eigenvalues --- 0.43214 0.44469 0.45278 0.46205 0.46417 Eigenvalues --- 0.46856 0.46986 0.47614 0.47701 0.48243 Eigenvalues --- 0.48883 0.49481 0.50976 0.52077 0.53397 Eigenvalues --- 0.53536 0.54923 0.56942 0.57595 0.61525 Eigenvalues --- 0.62878 0.66297 1.27384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.29922066D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51226 0.48774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 -0.00000 0.00000 -0.00000 2.53086 R5 2.65394 0.00000 0.00000 0.00000 0.00000 2.65394 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 0.00000 -0.00000 0.00000 2.50119 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 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 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 -0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 -0.00000 -0.00000 2.61654 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 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61853 0.00000 -0.00000 0.00000 -0.00000 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 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04207 R40 2.65114 -0.00000 -0.00000 0.00000 0.00000 2.65114 R41 2.65007 -0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04367 0.00000 -0.00000 0.00000 0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 0.00000 -0.00000 0.00000 0.00000 2.64785 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69914 0.00000 -0.00000 0.00000 0.00000 2.69914 A1 1.56373 -0.00000 -0.00000 0.00000 0.00000 1.56373 A2 1.86931 -0.00000 -0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 -0.00000 0.00000 -0.00000 0.00000 2.09774 A4 1.91096 0.00000 -0.00000 0.00000 -0.00000 1.91096 A5 2.27378 -0.00000 0.00000 0.00000 0.00000 2.27378 A6 1.95565 -0.00000 -0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 0.00000 0.00000 0.00000 1.79351 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 1.90863 0.00000 -0.00000 -0.00000 -0.00000 1.90863 A14 1.92468 0.00000 -0.00000 0.00000 0.00000 1.92468 A15 1.94170 0.00000 -0.00000 0.00000 0.00000 1.94170 A16 1.96967 -0.00000 0.00000 0.00000 0.00000 1.96967 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 2.10891 -0.00000 -0.00000 -0.00000 -0.00000 2.10891 A38 2.19141 0.00000 0.00000 0.00000 0.00000 2.19141 A39 2.08243 -0.00000 0.00000 -0.00000 0.00000 2.08243 A40 2.04281 -0.00000 0.00000 0.00000 0.00000 2.04281 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 2.05652 0.00000 -0.00000 -0.00000 -0.00000 2.05652 A44 2.09267 -0.00000 0.00000 -0.00000 0.00000 2.09267 A45 2.00047 0.00000 -0.00000 0.00000 0.00000 2.00047 A46 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A47 2.20524 -0.00000 -0.00000 -0.00000 -0.00000 2.20524 A48 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11054 0.00000 -0.00000 0.00000 0.00000 2.11054 A50 2.12402 -0.00000 -0.00000 -0.00000 -0.00000 2.12402 A51 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 A52 2.12154 0.00000 -0.00000 0.00000 0.00000 2.12154 A53 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A54 1.92684 0.00000 -0.00000 0.00000 0.00000 1.92684 A55 2.14389 -0.00000 -0.00000 0.00000 0.00000 2.14389 A56 2.21243 -0.00000 0.00000 -0.00000 -0.00000 2.21243 A57 1.92232 0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A59 2.25462 -0.00000 0.00000 0.00000 0.00000 2.25462 A60 2.06896 0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A62 2.12941 -0.00000 0.00000 -0.00000 0.00000 2.12941 A63 2.12514 -0.00000 0.00000 0.00000 0.00000 2.12514 A64 2.08552 -0.00000 -0.00000 -0.00000 -0.00000 2.08552 A65 2.07252 0.00000 -0.00000 0.00000 0.00000 2.07252 A66 2.00197 -0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12297 0.00000 -0.00000 -0.00000 -0.00000 2.12297 A68 2.15824 0.00000 0.00000 0.00000 0.00000 2.15824 A69 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A70 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A71 2.07160 -0.00000 -0.00000 -0.00000 -0.00000 2.07160 A72 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A73 2.07364 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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 0.00033 0.00000 -0.00000 -0.00000 -0.00000 0.00033 D86 3.13871 0.00000 -0.00000 -0.00000 -0.00000 3.13871 D87 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D88 -0.00187 -0.00000 -0.00000 -0.00000 -0.00000 -0.00187 D89 -3.11780 -0.00000 -0.00000 -0.00000 -0.00001 -3.11780 D90 0.02406 -0.00000 -0.00000 -0.00000 -0.00001 0.02405 D91 0.02274 -0.00000 -0.00000 -0.00000 -0.00001 0.02274 D92 -3.11859 -0.00000 -0.00000 -0.00000 -0.00000 -3.11860 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 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 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 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-0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D120 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 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=-1.747778D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701804 2.561320 2 9 0 -3.564245 -1.135626 1.728439 3 9 0 -6.998809 -1.092797 -1.443535 4 8 0 -0.864748 0.296247 -1.249974 5 7 0 -2.135495 2.031957 0.742208 6 7 0 1.550918 -1.020050 0.227153 7 7 0 -1.833438 2.739966 -0.366293 8 7 0 -3.515212 3.729895 0.759014 9 7 0 8.659165 0.912044 -1.677939 10 6 0 -1.554877 -0.207067 -0.135191 11 6 0 -0.884134 -1.560274 0.255167 12 6 0 -1.433955 0.798782 1.032346 13 6 0 -3.029924 -0.450656 -0.476124 14 6 0 -0.801617 -2.504731 -0.945147 15 6 0 0.479661 -1.381939 0.865328 16 6 0 -3.962319 -0.898744 0.460018 17 6 0 -3.507818 -0.232477 -1.769783 18 6 0 2.650892 -0.965774 1.052951 19 6 0 -5.297011 -1.122061 0.166954 20 6 0 -4.838947 -0.442715 -2.115100 21 6 0 -3.139722 2.632624 1.396857 22 6 0 2.402110 -1.304648 2.359961 23 6 0 -5.712468 -0.884496 -1.134359 24 6 0 3.947688 -0.566703 0.488197 25 6 0 -2.690706 3.745937 -0.313070 26 6 0 5.110929 -0.519259 1.271021 27 6 0 4.033252 -0.222281 -0.868510 28 6 0 6.322948 -0.140005 0.719949 29 6 0 5.240415 0.158497 -1.431392 30 6 0 6.394691 0.201851 -0.638246 31 6 0 7.642998 0.593374 -1.211430 32 1 0 -1.525474 -2.012166 1.018097 33 1 0 -0.376762 1.029771 1.186536 34 1 0 -1.850113 0.392432 1.954127 35 1 0 -0.146601 -2.087173 -1.711231 36 1 0 -1.792591 -2.665256 -1.377396 37 1 0 -0.401469 -3.472679 -0.632642 38 1 0 -1.066341 1.250139 -1.305928 39 1 0 -2.801650 0.104988 -2.520020 40 1 0 -5.984067 -1.468802 0.929559 41 1 0 -5.197508 -0.270227 -3.123565 42 1 0 -3.552428 2.246674 2.318661 43 1 0 3.084734 -1.344396 3.196730 44 1 0 -2.712073 4.513909 -1.074207 45 1 0 5.076454 -0.781741 2.323122 46 1 0 3.134840 -0.257677 -1.474172 47 1 0 7.216284 -0.107198 1.334323 48 1 0 5.295569 0.423152 -2.482009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430788 0.000000 3 F 8.744291 4.675412 0.000000 4 O 4.596457 4.267140 6.292345 0.000000 5 N 5.057619 3.612141 6.180079 2.931941 0.000000 6 N 2.560016 5.332177 8.711735 3.122496 4.813489 7 N 5.914164 4.733267 6.521624 2.773268 1.349552 8 N 7.137826 4.961400 6.343897 4.780265 2.187897 9 N 9.346089 12.853331 15.787541 9.553391 11.119172 10 C 3.849740 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087693 6.363440 2.390083 3.835002 12 C 3.655522 2.960509 6.377747 2.405311 1.448123 13 C 5.008351 2.369553 4.135248 2.417581 2.906494 14 C 3.917816 4.081007 6.375510 2.818223 5.020751 15 C 1.747024 4.142319 7.832111 3.016329 4.302195 16 C 5.222232 1.350359 3.589072 3.734571 3.464957 17 C 6.249099 3.613366 3.610208 2.745099 3.649798 18 C 2.535378 6.254044 9.968215 4.388153 5.656187 19 C 6.530109 2.332573 2.343213 4.864590 4.502658 20 C 7.395736 4.108258 2.353425 4.133856 4.647242 21 C 5.939496 3.806557 6.069525 4.199986 1.340835 22 C 1.710515 6.002065 10.143409 5.125120 5.860027 23 C 7.489787 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634855 11.128079 5.188975 6.619869 25 C 7.055663 5.362881 6.576553 4.014010 2.087965 26 C 4.698511 8.709063 12.423506 6.536756 7.700584 27 C 4.972798 8.080861 11.081283 4.940121 6.762355 28 C 6.072994 9.988238 13.529881 7.465513 8.732879 29 C 6.289767 9.443586 12.303027 6.109411 7.914445 30 C 6.761451 10.323296 13.480001 7.285779 8.832837 31 C 8.185783 11.714716 14.740405 8.513020 10.074976 32 H 2.767352 2.330128 6.071431 3.302950 4.099168 33 H 3.259204 3.891356 7.434654 2.590902 2.072425 34 H 3.393827 2.307411 6.345004 3.353574 2.058697 35 H 4.382706 4.941362 6.929155 2.531636 5.190597 36 H 4.786376 3.889054 5.438907 3.106063 5.164699 37 H 3.829436 4.586902 7.060190 3.847145 5.932797 38 H 5.193336 4.597693 6.379848 0.976566 2.439096 39 H 6.457769 4.491111 4.495514 2.324046 3.846961 40 H 6.933417 2.569971 2.608191 5.837224 5.205950 41 H 8.351465 5.192148 2.596884 4.754371 5.442442 42 H 5.845097 3.433432 6.097845 4.874725 2.130494 43 H 2.445364 6.812370 11.102846 6.169545 6.683953 44 H 7.990122 6.363825 7.067366 4.607839 3.129200 45 H 4.429055 8.668366 12.652922 7.016192 7.901164 46 H 4.904634 7.476981 10.168048 4.043983 6.158831 47 H 6.771539 10.836642 14.517465 8.493789 9.611574 48 H 7.113903 9.932470 12.430939 6.283591 8.258604 6 7 8 9 10 6 N 0.000000 7 N 5.093503 0.000000 8 N 6.964950 2.252696 0.000000 9 N 7.608517 10.731096 12.731633 0.000000 10 C 3.230820 2.969177 4.488005 10.390338 0.000000 11 C 2.494415 4.447410 5.929783 10.046084 1.559950 12 C 3.586914 2.425691 3.605241 10.451294 1.545800 13 C 4.669360 3.409357 4.386124 11.829459 1.533406 14 C 3.018773 5.376484 7.009873 10.085521 2.550037 15 C 1.298392 4.884406 6.488540 8.867629 2.553568 16 C 5.519487 4.295944 4.659786 12.928715 2.574581 17 C 5.495347 3.689003 4.700559 12.221040 2.546863 18 C 1.376529 5.987986 7.756065 6.861727 4.435743 19 C 6.848954 5.214973 5.202578 14.223785 3.864204 20 C 6.830069 4.713901 5.236743 13.572969 3.841964 21 C 6.059071 2.196953 1.323571 12.313752 3.594823 22 C 2.313956 6.459971 7.932487 7.769754 4.805019 23 C 7.391135 5.364096 5.450267 14.493684 4.329297 24 C 2.453196 6.714584 8.615624 5.392295 5.549430 25 C 6.402956 1.322769 1.352565 11.777664 4.116794 26 C 3.743545 7.843951 9.629525 4.830628 6.819667 27 C 2.828232 6.591296 8.674551 4.831245 5.636061 28 C 4.877458 8.717843 10.571993 3.509214 7.924386 29 C 4.213328 7.605118 9.706377 3.509483 6.927465 30 C 5.069920 8.614992 10.611579 2.590980 7.975958 31 C 6.464216 9.753202 11.756958 1.162659 9.295155 32 H 3.327774 4.959248 6.082553 10.933731 2.142270 33 H 2.972900 2.730925 4.162128 9.479823 2.159789 34 H 4.067500 3.300840 3.916569 11.131344 2.193584 35 H 2.788845 5.287301 7.161559 9.302576 2.828771 36 H 4.057134 5.499129 6.959140 11.051090 2.764466 37 H 3.250608 6.381100 7.969264 10.119956 3.498861 38 H 3.788686 1.921181 4.050943 9.738489 1.932031 39 H 5.268541 3.538232 4.939756 11.520014 2.709102 40 H 7.580947 6.051502 5.757671 15.062925 4.726879 41 H 7.571711 5.289686 5.822845 13.981952 4.712020 42 H 6.410151 3.226026 2.152633 12.918090 4.004053 43 H 3.358003 7.318850 8.674685 7.741331 5.824191 44 H 7.105726 2.102383 2.149514 11.943323 4.950603 45 H 4.108440 8.208653 9.829446 5.631448 7.095640 46 H 2.446329 5.907372 8.069141 5.650481 4.877384 47 H 5.844270 9.638253 11.411366 3.492060 8.893971 48 H 4.841983 7.788878 9.953323 3.492752 7.268655 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523976 2.526598 0.000000 14 C 1.529563 3.901734 3.066685 0.000000 15 C 1.504672 2.906091 3.870913 2.485992 0.000000 16 C 3.155125 3.098674 1.395172 3.813623 4.486529 17 C 3.570320 3.635427 1.396258 3.628593 4.915797 18 C 3.672370 4.449726 5.905514 4.275583 2.218702 19 C 4.435459 4.400198 2.450309 4.832919 5.824535 20 C 4.744223 4.800177 2.441080 4.681958 6.168686 21 C 4.896073 2.530906 3.609256 6.110985 5.431314 22 C 3.910869 4.571911 6.187057 4.756869 2.436332 23 C 5.069544 5.082688 2.795985 5.174691 6.525999 24 C 4.938419 5.578775 7.044888 5.326005 3.582464 25 C 5.634046 3.474952 4.213437 6.560414 6.142879 26 C 6.168991 6.680546 8.326506 6.619041 4.728366 27 C 5.218579 5.877600 7.077753 5.347094 4.120559 28 C 7.360382 7.819748 9.434157 7.689207 5.975578 29 C 6.580939 7.143332 8.347581 6.620829 5.505692 30 C 7.542185 8.027135 9.448567 7.694584 6.305291 31 C 8.916338 9.352422 10.749044 8.998927 7.715450 32 H 1.094343 2.812474 2.633322 2.149632 2.107390 33 H 2.798787 1.093064 3.463434 4.149371 2.579337 34 H 2.762723 1.089948 2.829995 4.230683 3.124375 35 H 2.165248 4.184881 3.537970 1.091002 2.743759 36 H 2.170609 4.234977 2.692162 1.092994 3.440907 37 H 2.162975 4.699318 4.008229 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781440 3.745972 39 H 3.761866 3.869270 2.130343 3.645682 4.943535 40 H 5.145142 5.084881 3.426299 5.607625 6.464631 41 H 5.628965 5.707776 3.426356 5.390953 7.026907 42 H 5.086320 2.870353 3.919110 6.387116 5.615759 43 H 4.944826 5.449433 7.188718 5.797003 3.496177 44 H 6.481072 4.457951 5.010553 7.275150 6.979254 45 H 6.356977 6.822725 8.582469 6.942766 4.859620 46 H 4.565033 5.317201 6.248012 4.563421 3.713111 47 H 8.300168 8.702794 10.410594 8.673575 6.872191 48 H 7.043780 7.601203 8.608191 6.936146 6.136447 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640078 6.814342 0.000000 19 C 1.384615 2.782718 7.998661 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286246 6.826269 4.501579 4.967788 22 C 6.654360 7.289141 1.372954 8.007439 8.555817 23 C 2.367544 2.385241 8.645041 1.386527 1.385664 24 C 7.917023 7.797098 1.469654 9.266934 9.165014 25 C 4.877266 4.314795 7.252510 5.542622 5.040541 26 C 9.117322 9.143934 2.509723 10.483680 10.510552 27 C 8.133373 7.594744 2.481071 9.430567 8.962059 28 C 10.316490 10.141562 3.778462 11.674489 11.520288 29 C 9.454391 8.763501 3.760529 10.734611 10.120397 30 C 10.473068 9.976407 4.270775 11.793938 11.348620 31 C 11.819625 11.195288 5.699077 13.125795 12.557430 32 H 2.736673 3.856068 4.305599 3.967521 4.822780 33 H 4.135604 4.487383 3.628599 5.466149 5.742832 34 H 2.891524 4.123833 4.787054 4.167587 5.117539 35 H 4.548230 3.839415 4.089525 5.566484 4.988533 36 H 3.347294 3.002397 5.342225 4.128853 3.842419 37 H 4.527550 4.630486 4.294497 5.489179 5.574009 38 H 4.015339 2.893807 4.928732 5.069051 4.213439 39 H 3.351904 1.084164 6.606275 3.866821 2.148143 40 H 2.152417 3.866103 8.650479 1.083440 3.410881 41 H 3.842238 2.165457 8.917649 3.400447 1.084121 42 H 3.676440 4.781584 7.099509 4.361397 5.342862 43 H 7.572923 8.328526 2.219766 8.915303 9.581925 44 H 5.763139 4.862634 7.956954 6.323491 5.493193 45 H 9.229533 9.525927 2.744185 10.600644 10.868667 46 H 7.383883 6.649280 2.668699 8.633456 8.001644 47 H 11.240647 11.165014 4.653937 12.608539 12.543512 48 H 9.803644 8.856452 4.628107 11.027576 10.178053 21 22 23 24 25 21 C 0.000000 22 C 6.865972 0.000000 23 C 5.039465 8.844952 0.000000 24 C 7.828968 2.537099 9.800627 0.000000 25 C 2.089243 7.654428 5.589855 7.956706 0.000000 26 C 8.833087 3.023297 11.093474 1.402923 9.031431 27 C 8.045740 3.775601 9.771810 1.402355 7.827316 28 C 9.883714 4.406699 12.200163 2.424385 9.869834 29 C 9.184062 4.956927 11.006440 2.425259 8.776277 30 C 10.047653 5.215312 12.165919 2.801316 9.757598 31 C 11.279572 6.619986 13.437207 4.229637 10.841178 32 H 4.931869 4.210356 4.841036 5.685566 6.023747 33 H 3.201144 3.814258 6.125418 4.662325 3.870493 34 H 2.644258 4.596322 5.107551 6.056681 4.134341 35 H 6.394957 4.866506 5.723468 4.890042 6.515558 36 H 6.130153 5.780537 4.312263 6.390239 6.560701 37 H 6.992254 4.638544 5.929345 5.349405 7.579654 38 H 3.676305 5.656485 5.115916 5.626747 3.139002 39 H 4.673881 7.271892 3.372240 7.419845 4.259043 40 H 5.013019 8.508875 2.162160 9.982401 6.291570 41 H 5.752847 9.428323 2.144633 9.837039 5.505680 42 H 1.081205 6.933262 5.137445 8.216899 3.149026 43 H 7.602636 1.080619 9.816344 2.947143 8.460844 44 H 3.135009 8.473723 6.176469 8.520924 1.081465 45 H 8.945468 2.725235 11.329854 2.165019 9.368999 46 H 7.481094 4.041486 8.875992 2.146418 7.163384 47 H 10.712488 5.065776 13.185266 3.407462 10.756812 48 H 9.543663 5.899327 11.167049 3.408624 8.917723 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716435 3.716605 2.451652 2.451511 1.428321 32 H 6.806951 6.136971 8.074132 7.515919 8.388942 33 H 5.702752 5.023850 6.817051 6.258222 7.061717 34 H 7.053645 6.554322 8.282850 7.860792 8.644854 35 H 6.244502 4.653942 7.180332 5.843055 7.012805 36 H 7.699221 6.337787 8.754297 7.578896 8.706218 37 H 6.537060 5.503406 7.625877 6.756796 7.725930 38 H 6.923156 5.325900 7.787058 6.401765 7.563842 39 H 8.796055 7.039211 9.685851 8.115589 9.387393 40 H 11.140788 10.253465 12.380317 11.584955 12.588992 41 H 11.208848 9.502342 12.145389 10.582886 11.865022 42 H 9.154326 8.590480 10.284706 9.784553 10.576851 43 H 2.914562 4.322616 4.251004 5.322139 5.296578 44 H 9.593343 8.244587 10.320345 9.074098 10.085487 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873947 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788795 0.000000 33 H 8.381958 3.255963 0.000000 34 H 10.009010 2.600699 1.779371 0.000000 35 H 8.253059 3.058782 4.262085 4.741860 0.000000 36 H 9.983814 2.497252 4.715034 4.522367 1.776206 37 H 9.032233 2.474151 4.856138 4.871244 1.774243 38 H 8.734578 4.031691 2.595469 3.460912 3.485376 39 H 10.537628 4.316161 4.524806 4.583235 3.536806 40 H 13.947519 4.492453 6.144166 4.647957 6.436782 41 H 13.010790 5.802720 6.595950 6.117771 5.550463 42 H 11.854641 4.892620 3.584329 2.543418 6.828024 43 H 6.630580 5.142604 4.653977 5.377113 5.922949 44 H 11.073252 6.955244 4.764856 5.186556 7.110677 45 H 4.579426 6.841234 5.857556 7.035067 6.727590 46 H 4.595303 5.568497 4.590015 6.084868 3.764453 47 H 2.674648 8.952499 7.679120 9.101282 8.210225 48 H 2.674653 8.044137 6.782444 8.410767 6.042603 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982821 4.816677 0.000000 39 H 3.161968 4.703485 2.407631 0.000000 40 H 4.931736 6.133628 6.047650 4.950171 0.000000 41 H 4.514281 6.281910 4.762547 2.499037 4.299195 42 H 6.394131 7.165872 4.506812 5.344466 4.652658 43 H 6.815835 5.598865 6.651087 8.332555 9.348726 44 H 7.244155 8.325831 3.662557 4.640795 7.107310 45 H 8.026534 6.781248 7.418387 9.290148 11.169118 46 H 5.485013 4.852823 4.466737 6.038811 9.507850 47 H 9.749714 8.557195 8.798589 10.735921 13.276561 48 H 7.810278 7.145201 6.522344 8.103557 11.935178 41 42 43 44 45 41 H 0.000000 42 H 6.217628 0.000000 43 H 10.473562 7.597283 0.000000 44 H 5.767600 4.166306 9.282435 0.000000 45 H 11.639688 9.144886 2.246491 10.012338 0.000000 46 H 8.494038 8.085599 4.795914 7.557407 4.296970 47 H 13.190966 11.066834 4.697758 11.212847 2.451857 48 H 10.535513 10.230284 6.345084 9.101567 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760231 0.0623327 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4223173215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2296 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 3195 2879. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000452 -0.000002895 -0.000001904 2 9 0.000000328 -0.000002242 -0.000000659 3 9 -0.000000095 0.000001163 -0.000000180 4 8 -0.000000183 0.000001353 0.000000566 5 7 -0.000000008 -0.000001008 0.000002660 6 7 0.000000079 -0.000000188 -0.000001243 7 7 -0.000000244 0.000000334 0.000003460 8 7 -0.000000152 -0.000001132 0.000004832 9 7 -0.000000269 0.000002475 -0.000000044 10 6 0.000000023 0.000000048 0.000000076 11 6 0.000000151 -0.000000381 -0.000001565 12 6 0.000000100 -0.000001333 0.000001202 13 6 0.000000021 0.000000329 0.000000039 14 6 0.000000031 0.000001013 -0.000002636 15 6 0.000000234 -0.000000953 -0.000001576 16 6 0.000000093 -0.000000820 -0.000000369 17 6 -0.000000291 0.000001777 0.000000240 18 6 0.000000209 -0.000001042 -0.000001373 19 6 0.000000027 -0.000000568 -0.000000511 20 6 -0.000000267 0.000002061 0.000000288 21 6 -0.000000051 -0.000001776 0.000003570 22 6 0.000000401 -0.000002545 -0.000001722 23 6 -0.000000087 0.000000889 -0.000000111 24 6 0.000000094 -0.000000317 -0.000001081 25 6 -0.000000257 0.000000098 0.000004769 26 6 0.000000219 -0.000001120 -0.000001203 27 6 -0.000000090 0.000001244 -0.000000687 28 6 0.000000117 -0.000000388 -0.000001045 29 6 -0.000000104 0.000001971 -0.000000369 30 6 -0.000000055 0.000001144 -0.000000543 31 6 -0.000000391 0.000001823 -0.000000183 32 1 0.000000255 -0.000001293 -0.000001968 33 1 0.000000094 -0.000001402 0.000001333 34 1 0.000000221 -0.000002385 0.000000828 35 1 -0.000000100 0.000001923 -0.000002253 36 1 -0.000000024 0.000001427 -0.000002696 37 1 0.000000144 0.000000672 -0.000003804 38 1 -0.000000273 0.000001397 0.000001692 39 1 -0.000000353 0.000002674 0.000000615 40 1 0.000000237 -0.000001483 -0.000000747 41 1 -0.000000403 0.000003197 0.000000525 42 1 0.000000150 -0.000002921 0.000003181 43 1 0.000000531 -0.000003464 -0.000001842 44 1 -0.000000456 0.000001020 0.000005642 45 1 0.000000353 -0.000002337 -0.000001462 46 1 -0.000000198 0.000001869 -0.000000621 47 1 0.000000166 -0.000001063 -0.000001004 48 1 -0.000000379 0.000003156 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 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 0.000000177 RMS 0.000000022 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 67 DE= -1.73D-11 DEPred=-1.75D-12 R= 9.89D+00 Trust test= 9.89D+00 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00196 0.00300 0.00364 0.00462 Eigenvalues --- 0.00554 0.00968 0.01193 0.01423 0.01519 Eigenvalues --- 0.01806 0.01925 0.01965 0.02060 0.02074 Eigenvalues --- 0.02137 0.02147 0.02161 0.02171 0.02198 Eigenvalues --- 0.02200 0.02207 0.02218 0.02225 0.02238 Eigenvalues --- 0.02248 0.02268 0.02276 0.02292 0.02479 Eigenvalues --- 0.02521 0.02678 0.02865 0.03830 0.04718 Eigenvalues --- 0.04844 0.04959 0.05534 0.05606 0.05630 Eigenvalues --- 0.05709 0.05872 0.06425 0.06612 0.07146 Eigenvalues --- 0.07561 0.08144 0.08871 0.09244 0.11849 Eigenvalues --- 0.12850 0.14552 0.14926 0.15928 0.15976 Eigenvalues --- 0.15999 0.16002 0.16004 0.16016 0.16024 Eigenvalues --- 0.16030 0.16122 0.16585 0.16691 0.17033 Eigenvalues --- 0.17901 0.18622 0.19050 0.21277 0.21937 Eigenvalues --- 0.22517 0.22705 0.23060 0.23599 0.24096 Eigenvalues --- 0.24321 0.24599 0.24794 0.24987 0.25057 Eigenvalues --- 0.25183 0.25808 0.25849 0.26546 0.27676 Eigenvalues --- 0.28046 0.28523 0.29305 0.30733 0.31426 Eigenvalues --- 0.31985 0.32822 0.33828 0.34442 0.34478 Eigenvalues --- 0.34543 0.34578 0.34795 0.34963 0.35230 Eigenvalues --- 0.35406 0.35427 0.35465 0.35526 0.35566 Eigenvalues --- 0.35604 0.35672 0.35858 0.36105 0.36237 Eigenvalues --- 0.37312 0.41266 0.41976 0.42668 0.42861 Eigenvalues --- 0.43265 0.44161 0.45347 0.46133 0.46333 Eigenvalues --- 0.46602 0.46869 0.47627 0.47704 0.48009 Eigenvalues --- 0.48879 0.49494 0.49896 0.52057 0.53196 Eigenvalues --- 0.53780 0.55303 0.56680 0.57726 0.61447 Eigenvalues --- 0.62984 0.66267 1.26908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.86207347D-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= 3.71663544D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 -0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 -0.00000 0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 -0.00000 0.00000 0.00000 0.00000 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69914 -0.00000 0.00000 -0.00000 -0.00000 2.69914 A1 1.56373 -0.00000 0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 0.00000 0.00000 0.00000 1.86931 A3 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A4 1.91096 0.00000 0.00000 0.00000 0.00000 1.91096 A5 2.27378 -0.00000 0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90863 -0.00000 0.00000 0.00000 0.00000 1.90864 A14 1.92468 -0.00000 0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 -0.00000 0.00000 0.00000 0.00000 1.92038 A19 1.90047 -0.00000 0.00000 0.00000 0.00000 1.90047 A20 1.87278 0.00000 0.00000 0.00000 0.00000 1.87278 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 0.00000 0.00000 -0.00000 -0.00000 1.89321 A23 1.87753 0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 0.00000 0.00000 0.00000 0.00000 1.89622 A25 1.94583 -0.00000 0.00000 0.00000 0.00000 1.94583 A26 1.90580 0.00000 0.00000 -0.00000 -0.00000 1.90580 A27 2.14683 0.00000 0.00000 0.00000 0.00000 2.14683 A28 2.10647 0.00000 0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 -0.00000 0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92005 0.00000 0.00000 -0.00000 -0.00000 1.92005 A33 1.89954 -0.00000 0.00000 0.00000 0.00000 1.89954 A34 1.89642 -0.00000 0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A36 1.98258 0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A38 2.19141 -0.00000 0.00000 -0.00000 -0.00000 2.19141 A39 2.08243 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.10624 A59 2.25462 -0.00000 0.00000 -0.00000 -0.00000 2.25462 A60 2.06896 -0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A62 2.12941 0.00000 0.00000 -0.00000 -0.00000 2.12941 A63 2.12514 0.00000 0.00000 -0.00000 -0.00000 2.12514 A64 2.08552 0.00000 0.00000 0.00000 0.00000 2.08552 A65 2.07252 -0.00000 0.00000 -0.00000 -0.00000 2.07252 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12297 -0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15824 -0.00000 0.00000 -0.00000 -0.00000 2.15824 A69 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A70 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A71 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A72 2.11038 -0.00000 0.00000 0.00000 0.00000 2.11038 A73 2.07364 0.00000 0.00000 0.00000 0.00000 2.07364 A74 2.09917 0.00000 0.00000 -0.00000 -0.00000 2.09917 A75 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A76 2.09886 -0.00000 0.00000 -0.00000 -0.00000 2.09886 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3.13805 D101 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D102 0.00216 -0.00000 0.00000 -0.00001 -0.00001 0.00215 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.13969 0.00000 0.00000 -0.00001 -0.00001 -3.13970 D105 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D106 0.00074 0.00000 0.00000 0.00000 0.00000 0.00075 D107 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D108 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D109 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D111 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D112 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D113 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D114 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 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 0.000272 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.552278D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701769 2.561320 2 9 0 -3.564250 -1.135652 1.728426 3 9 0 -6.998800 -1.092809 -1.443562 4 8 0 -0.864749 0.296274 -1.249958 5 7 0 -2.135518 2.031956 0.742235 6 7 0 1.550924 -1.020042 0.227146 7 7 0 -1.833459 2.739980 -0.366257 8 7 0 -3.515249 3.729882 0.759050 9 7 0 8.659190 0.911973 -1.677957 10 6 0 -1.554880 -0.207055 -0.135184 11 6 0 -0.884129 -1.560262 0.255164 12 6 0 -1.433971 0.798782 1.032364 13 6 0 -3.029924 -0.450651 -0.476126 14 6 0 -0.801608 -2.504710 -0.945157 15 6 0 0.479665 -1.381922 0.865324 16 6 0 -3.962320 -0.898757 0.460006 17 6 0 -3.507814 -0.232459 -1.769784 18 6 0 2.650897 -0.965758 1.052946 19 6 0 -5.297009 -1.122080 0.166934 20 6 0 -4.838940 -0.442702 -2.115110 21 6 0 -3.139755 2.632607 1.396883 22 6 0 2.402112 -1.304616 2.359959 23 6 0 -5.712463 -0.884503 -1.134378 24 6 0 3.947695 -0.566701 0.488189 25 6 0 -2.690735 3.745943 -0.313028 26 6 0 5.110924 -0.519201 1.271028 27 6 0 4.033276 -0.222349 -0.868534 28 6 0 6.322948 -0.139965 0.719954 29 6 0 5.240443 0.158410 -1.431420 30 6 0 6.394707 0.201817 -0.638258 31 6 0 7.643019 0.593320 -1.211445 32 1 0 -1.525466 -2.012163 1.018091 33 1 0 -0.376780 1.029778 1.186561 34 1 0 -1.850130 0.392420 1.954138 35 1 0 -0.146596 -2.087142 -1.711239 36 1 0 -1.792581 -2.665238 -1.377406 37 1 0 -0.401452 -3.472657 -0.632660 38 1 0 -1.066348 1.250166 -1.305903 39 1 0 -2.801646 0.105020 -2.520015 40 1 0 -5.984065 -1.468836 0.929532 41 1 0 -5.197498 -0.270205 -3.123574 42 1 0 -3.552466 2.246643 2.318679 43 1 0 3.084735 -1.344360 3.196729 44 1 0 -2.712102 4.513924 -1.074157 45 1 0 5.076435 -0.781623 2.323144 46 1 0 3.134873 -0.257787 -1.474208 47 1 0 7.216274 -0.107115 1.334340 48 1 0 5.295610 0.423008 -2.482049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430788 0.000000 3 F 8.744294 4.675412 0.000000 4 O 4.596443 4.267141 6.292346 0.000000 5 N 5.057597 3.612144 6.180079 2.931941 0.000000 6 N 2.560016 5.332186 8.711736 3.122500 4.813508 7 N 5.914140 4.733271 6.521626 2.773270 1.349552 8 N 7.137804 4.961402 6.343893 4.780264 2.187897 9 N 9.346088 12.853353 15.787550 9.553412 11.119236 10 C 3.849729 2.893596 5.668569 1.404402 2.473899 11 C 2.830306 3.087692 6.363441 2.390083 3.835002 12 C 3.655502 2.960511 6.377746 2.405311 1.448123 13 C 5.008346 2.369553 4.135248 2.417581 2.906493 14 C 3.917826 4.081000 6.375505 2.818227 5.020751 15 C 1.747025 4.142324 7.832113 3.016325 4.302197 16 C 5.222231 1.350359 3.589072 3.734572 3.464958 17 C 6.249095 3.613367 3.610208 2.745099 3.649795 18 C 2.535378 6.254053 9.968216 4.388150 5.656200 19 C 6.530112 2.332573 2.343213 4.864590 4.502659 20 C 7.395735 4.108258 2.353425 4.133856 4.647240 21 C 5.939476 3.806558 6.069520 4.199985 1.340835 22 C 1.710515 6.002071 10.143411 5.125109 5.860020 23 C 7.489788 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634868 11.128082 5.188979 6.619897 25 C 7.055639 5.362885 6.576554 4.014010 2.087965 26 C 4.698509 8.709068 12.423503 6.536746 7.700581 27 C 4.972799 8.080886 11.081293 4.940153 6.762432 28 C 6.072992 9.988247 13.529881 7.465510 8.732891 29 C 6.289768 9.443614 12.303039 6.109444 7.914528 30 C 6.761450 10.323315 13.480008 7.285795 8.832888 31 C 8.185782 11.714737 14.740413 8.513039 10.075035 32 H 2.767354 2.330126 6.071436 3.302950 4.099166 33 H 3.259177 3.891358 7.434654 2.590902 2.072425 34 H 3.393811 2.307413 6.345004 3.353573 2.058697 35 H 4.382715 4.941355 6.929145 2.531639 5.190598 36 H 4.786383 3.889041 5.438899 3.106070 5.164699 37 H 3.829453 4.586895 7.060186 3.847147 5.932797 38 H 5.193316 4.597694 6.379849 0.976566 2.439096 39 H 6.457763 4.491112 4.495514 2.324046 3.846957 40 H 6.933421 2.569971 2.608191 5.837224 5.205952 41 H 8.351463 5.192148 2.596884 4.754371 5.442439 42 H 5.845080 3.433431 6.097837 4.874723 2.130494 43 H 2.445364 6.812377 11.102850 6.169533 6.683944 44 H 7.990097 6.363830 7.067368 4.607840 3.129200 45 H 4.429051 8.668360 12.652913 7.016167 7.901125 46 H 4.904637 7.477015 10.168064 4.044039 6.158942 47 H 6.771537 10.836646 14.517461 8.493778 9.611568 48 H 7.113904 9.932505 12.430957 6.283641 8.258716 6 7 8 9 10 6 N 0.000000 7 N 5.093519 0.000000 8 N 6.964970 2.252696 0.000000 9 N 7.608518 10.731162 12.731715 0.000000 10 C 3.230828 2.969178 4.488004 10.390361 0.000000 11 C 2.494415 4.447411 5.929782 10.046086 1.559951 12 C 3.586934 2.425691 3.605241 10.451342 1.545800 13 C 4.669365 3.409359 4.386121 11.829477 1.533406 14 C 3.018765 5.376487 7.009872 10.085505 2.550037 15 C 1.298392 4.884405 6.488542 8.867630 2.553567 16 C 5.519492 4.295948 4.659785 12.928733 2.574581 17 C 5.495348 3.689004 4.700554 12.221053 2.546864 18 C 1.376529 5.987994 7.756079 6.861727 4.435746 19 C 6.848958 5.214977 5.202577 14.223800 3.864204 20 C 6.830069 4.713902 5.236737 13.572979 3.841964 21 C 6.059092 2.196953 1.323571 12.313827 3.594821 22 C 2.313956 6.459959 7.932481 7.769753 4.805015 23 C 7.391137 5.364099 5.450263 14.493695 4.329297 24 C 2.453197 6.714607 8.615656 5.392295 5.549439 25 C 6.402974 1.322769 1.352565 11.777742 4.116794 26 C 3.743545 7.843941 9.629522 4.830628 6.819664 27 C 2.828233 6.591377 8.674641 4.831245 5.636092 28 C 4.877459 8.717849 10.572008 3.509213 7.924389 29 C 4.213329 7.605206 9.706478 3.509482 6.927497 30 C 5.069921 8.615043 10.611642 2.590980 7.975977 31 C 6.464217 9.753262 11.757033 1.162659 9.295176 32 H 3.327773 4.959248 6.082551 10.933730 2.142270 33 H 2.972925 2.730924 4.162129 9.479878 2.159789 34 H 4.067520 3.300840 3.916569 11.131391 2.193584 35 H 2.788838 5.287305 7.161559 9.302562 2.828770 36 H 4.057127 5.499134 6.959137 11.051076 2.764467 37 H 3.250594 6.381102 7.969263 10.119924 3.498861 38 H 3.788693 1.921182 4.050943 9.738525 1.932031 39 H 5.268541 3.538230 4.939749 11.520025 2.709102 40 H 7.580951 6.051507 5.757672 15.062940 4.726879 41 H 7.571710 5.289686 5.822837 13.981958 4.712020 42 H 6.410173 3.226026 2.152633 12.918164 4.004051 43 H 3.358003 7.318834 8.674676 7.741328 5.824186 44 H 7.105742 2.102383 2.149514 11.943404 4.950604 45 H 4.108440 8.208605 9.829400 5.631448 7.095622 46 H 2.446331 5.907494 8.069267 5.650480 4.877433 47 H 5.844271 9.638239 11.411358 3.492060 8.893967 48 H 4.841985 7.789003 9.953461 3.492752 7.268699 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901735 3.066682 0.000000 15 C 1.504671 2.906094 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813617 4.486532 17 C 3.570322 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449738 5.905516 4.275579 2.218702 19 C 4.435459 4.400198 2.450309 4.832912 5.824537 20 C 4.744225 4.800176 2.441080 4.681956 6.168686 21 C 4.896072 2.530906 3.609253 6.110982 5.431317 22 C 3.910869 4.571906 6.187055 4.756873 2.436332 23 C 5.069544 5.082687 2.795985 5.174685 6.526001 24 C 4.938420 5.578799 7.044895 5.325997 3.582464 25 C 5.634047 3.474952 4.213437 6.560415 6.142879 26 C 6.168991 6.680545 8.326503 6.619045 4.728365 27 C 5.218581 5.877662 7.077776 5.347069 4.120561 28 C 7.360382 7.819759 9.434158 7.689207 5.975578 29 C 6.580941 7.143396 8.347606 6.620804 5.505694 30 C 7.542187 8.027176 9.448581 7.694571 6.305292 31 C 8.916340 9.352467 10.749060 8.998912 7.715451 32 H 1.094343 2.812470 2.633325 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149375 2.579340 34 H 2.762723 1.089948 2.829994 4.230683 3.124381 35 H 2.165248 4.184884 3.537964 1.091002 2.743760 36 H 2.170609 4.234977 2.692159 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718731 38 H 3.220037 2.409644 2.727076 3.781444 3.745967 39 H 3.761868 3.869268 2.130343 3.645685 4.943533 40 H 5.145141 5.084882 3.426299 5.607616 6.464634 41 H 5.628967 5.707775 3.426356 5.390952 7.026906 42 H 5.086318 2.870353 3.919104 6.387111 5.615764 43 H 4.944826 5.449426 7.188717 5.797008 3.496177 44 H 6.481073 4.457951 5.010554 7.275153 6.979253 45 H 6.356976 6.822696 8.582454 6.942781 4.859618 46 H 4.565035 5.317290 6.248047 4.563381 3.713114 47 H 8.300168 8.702792 10.410590 8.673581 6.872191 48 H 7.043783 7.601288 8.608225 6.936111 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640083 6.814342 0.000000 19 C 1.384615 2.782718 7.998666 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744981 4.286239 6.826285 4.501577 4.967781 22 C 6.654363 7.289138 1.372954 8.007443 8.555815 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917032 7.797101 1.469654 9.266942 9.165015 25 C 4.877269 4.314793 7.252519 5.542624 5.040539 26 C 9.117323 9.143927 2.509722 10.483680 10.510546 27 C 8.133395 7.594761 2.481071 9.430585 8.962072 28 C 10.316495 10.141559 3.778462 11.674492 11.520285 29 C 9.454414 8.763520 3.760529 10.734630 10.120412 30 C 10.473083 9.976416 4.270775 11.793950 11.348627 31 C 11.819642 11.195300 5.699077 13.125808 12.557438 32 H 2.736675 3.856073 4.305599 3.967525 4.822786 33 H 4.135605 4.487382 3.628614 5.466149 5.742831 34 H 2.891525 4.123832 4.787070 4.167587 5.117538 35 H 4.548222 3.839410 4.089522 5.566474 4.988525 36 H 3.347284 3.002399 5.342222 4.128842 3.842418 37 H 4.527545 4.630488 4.294490 5.489174 5.574009 38 H 4.015341 2.893807 4.928731 5.069053 4.213440 39 H 3.351904 1.084164 6.606272 3.866821 2.148143 40 H 2.152417 3.866103 8.650485 1.083440 3.410881 41 H 3.842238 2.165457 8.917646 3.400446 1.084121 42 H 3.676436 4.781575 7.099528 4.361391 5.342853 43 H 7.572926 8.328523 2.219766 8.915307 9.581923 44 H 5.763142 4.862633 7.956961 6.323495 5.493193 45 H 9.229523 9.525911 2.744184 10.600637 10.868654 46 H 7.383914 6.649309 2.668701 8.633480 8.001665 47 H 11.240646 11.165007 4.653936 12.608539 12.543505 48 H 9.803675 8.856480 4.628107 11.027601 10.178075 21 22 23 24 25 21 C 0.000000 22 C 6.865969 0.000000 23 C 5.039461 8.844954 0.000000 24 C 7.829000 2.537098 9.800631 0.000000 25 C 2.089243 7.654417 5.589855 7.956733 0.000000 26 C 8.833088 3.023294 11.093472 1.402923 9.031421 27 C 8.045823 3.775601 9.771824 1.402355 7.827404 28 C 9.883731 4.406697 12.200163 2.424385 9.869843 29 C 9.184153 4.956927 11.006455 2.425259 8.776376 30 C 10.047712 5.215310 12.165927 2.801316 9.757657 31 C 11.279641 6.619984 13.437216 4.229636 10.841248 32 H 4.931866 4.210357 4.841041 5.685565 6.023746 33 H 3.201145 3.814250 6.125417 4.662355 3.870492 34 H 2.644258 4.596323 5.107551 6.056707 4.134341 35 H 6.394956 4.866510 5.723459 4.890036 6.515560 36 H 6.130148 5.780540 4.312256 6.390233 6.560703 37 H 6.992252 4.638550 5.929342 5.349390 7.579655 38 H 3.676304 5.656471 5.115918 5.626757 3.139003 39 H 4.673874 7.271885 3.372240 7.419845 4.259039 40 H 5.013018 8.508881 2.162160 9.982409 6.291574 41 H 5.752839 9.428320 2.144633 9.837038 5.505677 42 H 1.081205 6.933263 5.137437 8.216934 3.149026 43 H 7.602631 1.080619 9.816346 2.947142 8.460830 44 H 3.135009 8.473709 6.176471 8.520949 1.081465 45 H 8.945429 2.725230 11.329844 2.165018 9.368948 46 H 7.481210 4.041488 8.876013 2.146418 7.163512 47 H 10.712485 5.065773 13.185262 3.407462 10.756798 48 H 9.543785 5.899328 11.167071 3.408624 8.917862 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136970 8.074132 7.515918 8.388942 33 H 5.702751 5.023927 6.817065 6.258299 7.061765 34 H 7.053649 6.554380 8.282865 7.860852 8.644894 35 H 6.244508 4.653916 7.180334 5.843030 7.012793 36 H 7.699225 6.337765 8.754297 7.578874 8.706206 37 H 6.537065 5.503358 7.625874 6.756748 7.725903 38 H 6.923143 5.325951 7.787056 6.401820 7.563870 39 H 8.796045 7.039227 9.685846 8.115608 9.387400 40 H 11.140790 10.253482 12.380323 11.584974 12.589005 41 H 11.208840 9.502352 12.145383 10.582898 11.865025 42 H 9.154331 8.590560 10.284727 9.784641 10.576910 43 H 2.914559 4.322615 4.251000 5.322138 5.296575 44 H 9.593330 8.244677 10.320351 9.074201 10.085547 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382011 3.255959 0.000000 34 H 10.009054 2.600695 1.779371 0.000000 35 H 8.253046 3.058782 4.262092 4.741862 0.000000 36 H 9.983801 2.497252 4.715036 4.522364 1.776205 37 H 9.032202 2.474152 4.856140 4.871244 1.774243 38 H 8.734611 4.031691 2.595468 3.460912 3.485379 39 H 10.537638 4.316167 4.524805 4.583233 3.536804 40 H 13.947534 4.492455 6.144167 4.647958 6.436771 41 H 13.010795 5.802726 6.595949 6.117770 5.550456 42 H 11.854709 4.892615 3.584331 2.543418 6.828021 43 H 6.630577 5.142605 4.653966 5.377112 5.922954 44 H 11.073325 6.955244 4.764855 5.186555 7.110680 45 H 4.579426 6.841235 5.857521 7.035045 6.727606 46 H 4.595302 5.568496 4.590123 6.084947 3.764408 47 H 2.674648 8.952499 7.679117 9.101284 8.210233 48 H 2.674653 8.044136 6.782543 8.410845 6.042567 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982827 4.816679 0.000000 39 H 3.161977 4.703489 2.407631 0.000000 40 H 4.931722 6.133621 6.047651 4.950171 0.000000 41 H 4.514283 6.281911 4.762548 2.499037 4.299195 42 H 6.394123 7.165868 4.506810 5.344458 4.652653 43 H 6.815838 5.598873 6.651071 8.332548 9.348734 44 H 7.244159 8.325833 3.662558 4.640792 7.107315 45 H 8.026547 6.781275 7.418351 9.290128 11.169113 46 H 5.484979 4.852751 4.466823 6.038841 9.507873 47 H 9.749720 8.557203 8.798575 10.735910 13.276563 48 H 7.810247 7.145136 6.522424 8.103587 11.935202 41 42 43 44 45 41 H 0.000000 42 H 6.217617 0.000000 43 H 10.473559 7.597283 0.000000 44 H 5.767598 4.166306 9.282418 0.000000 45 H 11.639673 9.144853 2.246485 10.012282 0.000000 46 H 8.494055 8.085707 4.795916 7.557538 4.296970 47 H 13.190957 11.066836 4.697753 11.212828 2.451857 48 H 10.535532 10.230400 6.345084 9.101715 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760237 0.0623324 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4214690394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2296 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1472 484. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000493 -0.000002873 -0.000002099 2 9 0.000000277 -0.000002197 -0.000000876 3 9 -0.000000298 0.000001132 -0.000000223 4 8 -0.000000181 0.000001417 0.000000551 5 7 -0.000000026 -0.000000909 0.000002607 6 7 0.000000074 -0.000000192 -0.000001313 7 7 -0.000000385 0.000000075 0.000003798 8 7 -0.000000243 -0.000000933 0.000004731 9 7 -0.000000323 0.000002482 -0.000000007 10 6 -0.000000134 -0.000000055 0.000000169 11 6 0.000000124 -0.000000287 -0.000001551 12 6 -0.000000009 -0.000001140 0.000001204 13 6 -0.000000213 0.000000282 -0.000000106 14 6 0.000000016 0.000001000 -0.000002633 15 6 0.000000127 -0.000001038 -0.000001396 16 6 0.000000351 -0.000000784 -0.000000304 17 6 -0.000000049 0.000001741 0.000000561 18 6 0.000000292 -0.000001035 -0.000001228 19 6 0.000000140 -0.000000568 -0.000000368 20 6 -0.000000260 0.000002084 0.000000181 21 6 0.000000353 -0.000002147 0.000003508 22 6 0.000000363 -0.000002581 -0.000001689 23 6 -0.000000019 0.000000914 -0.000000121 24 6 0.000000106 -0.000000328 -0.000001082 25 6 -0.000000255 0.000000212 0.000004673 26 6 0.000000259 -0.000001116 -0.000001215 27 6 -0.000000121 0.000001250 -0.000000709 28 6 0.000000036 -0.000000466 -0.000000881 29 6 -0.000000208 0.000001985 -0.000000426 30 6 -0.000000077 0.000001142 -0.000000503 31 6 -0.000000140 0.000001887 -0.000000322 32 1 0.000000293 -0.000001299 -0.000001999 33 1 0.000000059 -0.000001407 0.000001341 34 1 0.000000255 -0.000002382 0.000000800 35 1 -0.000000095 0.000001925 -0.000002260 36 1 -0.000000012 0.000001435 -0.000002689 37 1 0.000000150 0.000000666 -0.000003807 38 1 -0.000000236 0.000001382 0.000001628 39 1 -0.000000384 0.000002648 0.000000602 40 1 0.000000198 -0.000001485 -0.000000742 41 1 -0.000000427 0.000003195 0.000000493 42 1 0.000000118 -0.000002875 0.000003206 43 1 0.000000488 -0.000003463 -0.000001873 44 1 -0.000000474 0.000001050 0.000005623 45 1 0.000000410 -0.000002346 -0.000001493 46 1 -0.000000222 0.000001888 -0.000000616 47 1 0.000000185 -0.000001075 -0.000001010 48 1 -0.000000379 0.000003190 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005623 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 0.000000263 RMS 0.000000059 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 68 DE= 6.87D-11 DEPred=-3.55D-12 R=-1.93D+01 Trust test=-1.93D+01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00045 0.00191 0.00237 0.00392 0.00438 Eigenvalues --- 0.00562 0.00997 0.01213 0.01430 0.01519 Eigenvalues --- 0.01813 0.01927 0.01948 0.02064 0.02074 Eigenvalues --- 0.02137 0.02156 0.02164 0.02172 0.02196 Eigenvalues --- 0.02202 0.02208 0.02221 0.02226 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02293 0.02485 Eigenvalues --- 0.02523 0.02682 0.02913 0.03908 0.04734 Eigenvalues --- 0.04863 0.04965 0.05538 0.05605 0.05695 Eigenvalues --- 0.05741 0.05926 0.06438 0.06643 0.07181 Eigenvalues --- 0.07509 0.08149 0.08858 0.09319 0.12329 Eigenvalues --- 0.13482 0.14005 0.15148 0.15965 0.15976 Eigenvalues --- 0.15997 0.16003 0.16004 0.16024 0.16025 Eigenvalues --- 0.16054 0.16121 0.16613 0.16741 0.17207 Eigenvalues --- 0.17924 0.18720 0.19433 0.21193 0.21903 Eigenvalues --- 0.22515 0.22748 0.23274 0.23710 0.24177 Eigenvalues --- 0.24323 0.24581 0.24728 0.24989 0.25044 Eigenvalues --- 0.25174 0.25747 0.25888 0.26731 0.27679 Eigenvalues --- 0.28263 0.28737 0.29350 0.30729 0.31743 Eigenvalues --- 0.31964 0.32739 0.33788 0.34450 0.34483 Eigenvalues --- 0.34545 0.34589 0.34791 0.35111 0.35250 Eigenvalues --- 0.35406 0.35427 0.35461 0.35521 0.35568 Eigenvalues --- 0.35607 0.35664 0.35890 0.36072 0.36248 Eigenvalues --- 0.37319 0.41344 0.41992 0.42519 0.42978 Eigenvalues --- 0.43276 0.44118 0.45272 0.46299 0.46405 Eigenvalues --- 0.46772 0.46884 0.47609 0.47710 0.48116 Eigenvalues --- 0.48881 0.49438 0.50553 0.52312 0.53355 Eigenvalues --- 0.53809 0.55192 0.56768 0.57613 0.61393 Eigenvalues --- 0.62726 0.66107 1.27130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.68572384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11729 0.88271 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65394 R6 1.84544 -0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 -0.00000 0.00000 -0.00000 2.60126 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 -0.00000 0.00000 2.50119 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 2.06801 -0.00000 -0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 -0.00000 0.00000 0.00000 2.61654 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 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 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 0.000215 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.460248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701784 2.561324 2 9 0 -3.564248 -1.135636 1.728434 3 9 0 -6.998803 -1.092806 -1.443550 4 8 0 -0.864747 0.296258 -1.249965 5 7 0 -2.135507 2.031958 0.742217 6 7 0 1.550921 -1.020046 0.227153 7 7 0 -1.833447 2.739972 -0.366280 8 7 0 -3.515230 3.729890 0.759022 9 7 0 8.659173 0.912013 -1.677951 10 6 0 -1.554878 -0.207062 -0.135186 11 6 0 -0.884132 -1.560268 0.255170 12 6 0 -1.433963 0.798784 1.032354 13 6 0 -3.029923 -0.450655 -0.476125 14 6 0 -0.801613 -2.504723 -0.945146 15 6 0 0.479663 -1.381930 0.865330 16 6 0 -3.962319 -0.898750 0.460013 17 6 0 -3.507814 -0.232471 -1.769784 18 6 0 2.650895 -0.965766 1.052951 19 6 0 -5.297009 -1.122070 0.166944 20 6 0 -4.838941 -0.442712 -2.115106 21 6 0 -3.139739 2.632618 1.396864 22 6 0 2.402112 -1.304630 2.359963 23 6 0 -5.712464 -0.884502 -1.134369 24 6 0 3.947691 -0.566702 0.488194 25 6 0 -2.690719 3.745939 -0.313058 26 6 0 5.110931 -0.519253 1.271019 27 6 0 4.033258 -0.222293 -0.868515 28 6 0 6.322952 -0.140006 0.719945 29 6 0 5.240422 0.158477 -1.431400 30 6 0 6.394697 0.201836 -0.638253 31 6 0 7.643005 0.593350 -1.211439 32 1 0 -1.525470 -2.012163 1.018099 33 1 0 -0.376771 1.029777 1.186549 34 1 0 -1.850123 0.392430 1.954132 35 1 0 -0.146600 -2.087162 -1.711230 36 1 0 -1.792587 -2.665251 -1.377394 37 1 0 -0.401461 -3.472669 -0.632643 38 1 0 -1.066343 1.250150 -1.305917 39 1 0 -2.801646 0.105000 -2.520018 40 1 0 -5.984066 -1.468817 0.929546 41 1 0 -5.197500 -0.270221 -3.123571 42 1 0 -3.552449 2.246663 2.318663 43 1 0 3.084735 -1.344374 3.196733 44 1 0 -2.712086 4.513914 -1.074193 45 1 0 5.076455 -0.781725 2.323123 46 1 0 3.134846 -0.257693 -1.474178 47 1 0 7.216288 -0.107196 1.334320 48 1 0 5.295578 0.423122 -2.482019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430789 0.000000 3 F 8.744294 4.675413 0.000000 4 O 4.596450 4.267140 6.292346 0.000000 5 N 5.057611 3.612143 6.180079 2.931941 0.000000 6 N 2.560016 5.332181 8.711735 3.122497 4.813499 7 N 5.914154 4.733269 6.521625 2.773268 1.349552 8 N 7.137818 4.961402 6.343894 4.780264 2.187897 9 N 9.346089 12.853340 15.787541 9.553396 11.119200 10 C 3.849735 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087692 6.363440 2.390083 3.835002 12 C 3.655514 2.960510 6.377746 2.405311 1.448123 13 C 5.008349 2.369553 4.135248 2.417581 2.906493 14 C 3.917821 4.081002 6.375506 2.818225 5.020751 15 C 1.747025 4.142321 7.832112 3.016326 4.302197 16 C 5.222233 1.350359 3.589072 3.734571 3.464957 17 C 6.249098 3.613366 3.610208 2.745099 3.649796 18 C 2.535378 6.254049 9.968215 4.388150 5.656195 19 C 6.530112 2.332573 2.343213 4.864590 4.502658 20 C 7.395736 4.108258 2.353425 4.133856 4.647241 21 C 5.939489 3.806558 6.069522 4.199985 1.340835 22 C 1.710515 6.002069 10.143410 5.125114 5.860026 23 C 7.489788 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634861 11.128080 5.188975 6.619884 25 C 7.055653 5.362883 6.576553 4.014010 2.087965 26 C 4.698511 8.709069 12.423506 6.536754 7.700595 27 C 4.972798 8.080868 11.081282 4.940127 6.762378 28 C 6.072994 9.988245 13.529881 7.465513 8.732895 29 C 6.289768 9.443595 12.303027 6.109418 7.914472 30 C 6.761451 10.323304 13.480001 7.285783 8.832860 31 C 8.185782 11.714724 14.740405 8.513025 10.075002 32 H 2.767353 2.330126 6.071433 3.302950 4.099167 33 H 3.259192 3.891357 7.434654 2.590902 2.072425 34 H 3.393822 2.307412 6.345003 3.353574 2.058697 35 H 4.382711 4.941357 6.929147 2.531637 5.190597 36 H 4.786379 3.889045 5.438901 3.106068 5.164699 37 H 3.829444 4.586898 7.060187 3.847146 5.932797 38 H 5.193327 4.597694 6.379848 0.976566 2.439096 39 H 6.457767 4.491111 4.495514 2.324046 3.846958 40 H 6.933420 2.569971 2.608191 5.837224 5.205951 41 H 8.351465 5.192148 2.596884 4.754372 5.442440 42 H 5.845092 3.433432 6.097840 4.874724 2.130494 43 H 2.445364 6.812374 11.102849 6.169539 6.683950 44 H 7.990111 6.363828 7.067367 4.607839 3.129200 45 H 4.429054 8.668371 12.652923 7.016188 7.901169 46 H 4.904635 7.476989 10.168047 4.043992 6.158857 47 H 6.771539 10.836649 14.517465 8.493788 9.611588 48 H 7.113903 9.932479 12.430939 6.283601 8.258636 6 7 8 9 10 6 N 0.000000 7 N 5.093510 0.000000 8 N 6.964960 2.252696 0.000000 9 N 7.608517 10.731123 12.731668 0.000000 10 C 3.230824 2.969177 4.488004 10.390347 0.000000 11 C 2.494415 4.447411 5.929782 10.046084 1.559950 12 C 3.586925 2.425691 3.605241 10.451315 1.545800 13 C 4.669362 3.409358 4.386122 11.829465 1.533406 14 C 3.018769 5.376485 7.009872 10.085513 2.550037 15 C 1.298392 4.884405 6.488542 8.867628 2.553567 16 C 5.519489 4.295946 4.659785 12.928721 2.574581 17 C 5.495347 3.689003 4.700555 12.221042 2.546864 18 C 1.376529 5.987991 7.756074 6.861727 4.435744 19 C 6.848955 5.214975 5.202578 14.223789 3.864204 20 C 6.830068 4.713901 5.236739 13.572969 3.841964 21 C 6.059082 2.196953 1.323571 12.313785 3.594822 22 C 2.313956 6.459967 7.932487 7.769754 4.805018 23 C 7.391135 5.364098 5.450264 14.493685 4.329297 24 C 2.453196 6.714595 8.615640 5.392295 5.549434 25 C 6.402965 1.322769 1.352565 11.777696 4.116794 26 C 3.743544 7.843959 9.629539 4.830628 6.819670 27 C 2.828232 6.591318 8.674578 4.831245 5.636069 28 C 4.877458 8.717856 10.572013 3.509213 7.924390 29 C 4.213328 7.605144 9.706409 3.509482 6.927474 30 C 5.069920 8.615013 10.611607 2.590980 7.975965 31 C 6.464216 9.753227 11.756991 1.162659 9.295162 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972913 2.730925 4.162129 9.479848 2.159789 34 H 4.067511 3.300840 3.916569 11.131366 2.193584 35 H 2.788842 5.287302 7.161558 9.302569 2.828770 36 H 4.057131 5.499132 6.959138 11.051083 2.764467 37 H 3.250600 6.381101 7.969263 10.119941 3.498861 38 H 3.788689 1.921181 4.050943 9.738501 1.932031 39 H 5.268540 3.538230 4.939751 11.520014 2.709102 40 H 7.580948 6.051505 5.757672 15.062930 4.726879 41 H 7.571709 5.289685 5.822839 13.981949 4.712020 42 H 6.410163 3.226026 2.152633 12.918124 4.004052 43 H 3.358003 7.318843 8.674683 7.741330 5.824189 44 H 7.105733 2.102383 2.149514 11.943356 4.950603 45 H 4.108440 8.208653 9.829453 5.631448 7.095640 46 H 2.446329 5.907399 8.069171 5.650480 4.877394 47 H 5.844270 9.638263 11.411384 3.492060 8.893974 48 H 4.841983 7.788911 9.953361 3.492752 7.268666 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066683 0.000000 15 C 1.504671 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813618 4.486530 17 C 3.570321 3.635426 1.396258 3.628592 4.915797 18 C 3.672370 4.449733 5.905515 4.275581 2.218702 19 C 4.435458 4.400198 2.450309 4.832914 5.824536 20 C 4.744224 4.800176 2.441079 4.681956 6.168686 21 C 4.896072 2.530906 3.609254 6.110983 5.431316 22 C 3.910869 4.571911 6.187057 4.756871 2.436332 23 C 5.069544 5.082687 2.795985 5.174686 6.526000 24 C 4.938419 5.578788 7.044891 5.326000 3.582464 25 C 5.634046 3.474952 4.213437 6.560414 6.142879 26 C 6.168990 6.680556 8.326508 6.619038 4.728365 27 C 5.218579 5.877620 7.077757 5.347087 4.120559 28 C 7.360381 7.819761 9.434159 7.689203 5.975578 29 C 6.580939 7.143353 8.347587 6.620821 5.505692 30 C 7.542185 8.027154 9.448571 7.694578 6.305291 31 C 8.916338 9.352442 10.749048 8.998919 7.715450 32 H 1.094343 2.812472 2.633323 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149373 2.579339 34 H 2.762723 1.089948 2.829994 4.230683 3.124379 35 H 2.165248 4.184883 3.537965 1.091002 2.743760 36 H 2.170609 4.234977 2.692160 1.092994 3.440907 37 H 2.162976 4.699318 4.008228 1.093024 2.718730 38 H 3.220037 2.409645 2.727075 3.781442 3.745969 39 H 3.761867 3.869269 2.130343 3.645683 4.943534 40 H 5.145141 5.084881 3.426299 5.607618 6.464632 41 H 5.628966 5.707775 3.426356 5.390952 7.026906 42 H 5.086319 2.870353 3.919106 6.387113 5.615763 43 H 4.944826 5.449431 7.188718 5.797005 3.496177 44 H 6.481073 4.457951 5.010553 7.275151 6.979253 45 H 6.356977 6.822730 8.582469 6.942765 4.859620 46 H 4.565033 5.317223 6.248018 4.563412 3.713112 47 H 8.300167 8.702806 10.410596 8.673571 6.872191 48 H 7.043780 7.601228 8.608197 6.936136 6.136447 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640081 6.814342 0.000000 19 C 1.384615 2.782718 7.998664 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744981 4.286242 6.826279 4.501578 4.967784 22 C 6.654362 7.289140 1.372954 8.007442 8.555816 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917027 7.797098 1.469654 9.266937 9.165013 25 C 4.877268 4.314793 7.252516 5.542623 5.040540 26 C 9.117326 9.143933 2.509723 10.483683 10.510551 27 C 8.133378 7.594746 2.481071 9.430571 8.962059 28 C 10.316495 10.141561 3.778462 11.674492 11.520287 29 C 9.454397 8.763503 3.760529 10.734615 10.120397 30 C 10.473073 9.976408 4.270775 11.793942 11.348620 31 C 11.819631 11.195290 5.699077 13.125799 12.557429 32 H 2.736674 3.856071 4.305599 3.967523 4.822784 33 H 4.135604 4.487382 3.628609 5.466149 5.742831 34 H 2.891524 4.123832 4.787064 4.167586 5.117538 35 H 4.548223 3.839410 4.089524 5.566476 4.988527 36 H 3.347287 3.002398 5.342224 4.128845 3.842417 37 H 4.527546 4.630487 4.294493 5.489176 5.574009 38 H 4.015340 2.893807 4.928731 5.069052 4.213439 39 H 3.351904 1.084164 6.606273 3.866821 2.148143 40 H 2.152417 3.866103 8.650482 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400446 1.084121 42 H 3.676438 4.781579 7.099521 4.361393 5.342856 43 H 7.572925 8.328525 2.219766 8.915306 9.581924 44 H 5.763141 4.862633 7.956958 6.323493 5.493192 45 H 9.229535 9.525925 2.744185 10.600647 10.868666 46 H 7.383888 6.649282 2.668700 8.633459 8.001644 47 H 11.240651 11.165013 4.653936 12.608543 12.543511 48 H 9.803650 8.856455 4.628107 11.027580 10.178053 21 22 23 24 25 21 C 0.000000 22 C 6.865974 0.000000 23 C 5.039462 8.844954 0.000000 24 C 7.828985 2.537099 9.800628 0.000000 25 C 2.089243 7.654425 5.589855 7.956719 0.000000 26 C 8.833102 3.023296 11.093475 1.402923 9.031440 27 C 8.045766 3.775601 9.771811 1.402355 7.827341 28 C 9.883734 4.406699 12.200164 2.424385 9.869850 29 C 9.184092 4.956927 11.006441 2.425259 8.776307 30 C 10.047680 5.215312 12.165920 2.801316 9.757623 31 C 11.279603 6.619986 13.437208 4.229636 10.841207 32 H 4.931867 4.210356 4.841039 5.685565 6.023747 33 H 3.201144 3.814256 6.125417 4.662341 3.870492 34 H 2.644258 4.596326 5.107550 6.056695 4.134341 35 H 6.394955 4.866508 5.723461 4.890039 6.515558 36 H 6.130150 5.780538 4.312258 6.390236 6.560702 37 H 6.992253 4.638545 5.929342 5.349397 7.579654 38 H 3.676304 5.656479 5.115917 5.626751 3.139002 39 H 4.673877 7.271889 3.372240 7.419844 4.259040 40 H 5.013018 8.508879 2.162160 9.982405 6.291572 41 H 5.752841 9.428322 2.144633 9.837036 5.505677 42 H 1.081205 6.933266 5.137440 8.216918 3.149026 43 H 7.602636 1.080620 9.816346 2.947142 8.460839 44 H 3.135009 8.473718 6.176470 8.520936 1.081465 45 H 8.945477 2.725234 11.329854 2.165018 9.369001 46 H 7.481123 4.041486 8.875993 2.146418 7.163413 47 H 10.712506 5.065776 13.185267 3.407462 10.756825 48 H 9.543698 5.899327 11.167051 3.408624 8.917760 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136971 8.074131 7.515918 8.388942 33 H 5.702763 5.023875 6.817067 6.258249 7.061740 34 H 7.053658 6.554342 8.282866 7.860813 8.644874 35 H 6.244500 4.653935 7.180329 5.843047 7.012799 36 H 7.699218 6.337781 8.754294 7.578889 8.706212 37 H 6.537053 5.503391 7.625868 6.756780 7.725916 38 H 6.923157 5.325912 7.787061 6.401779 7.563851 39 H 8.796052 7.039211 9.685849 8.115590 9.387392 40 H 11.140792 10.253469 12.380321 11.584959 12.588997 41 H 11.208845 9.502340 12.145386 10.582884 11.865019 42 H 9.154344 8.590506 10.284728 9.784583 10.576880 43 H 2.914562 4.322616 4.251004 5.322139 5.296577 44 H 9.593351 8.244611 10.320359 9.074128 10.085512 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381983 3.255961 0.000000 34 H 10.009031 2.600696 1.779371 0.000000 35 H 8.253053 3.058782 4.262090 4.741861 0.000000 36 H 9.983808 2.497251 4.715036 4.522365 1.776206 37 H 9.032218 2.474152 4.856140 4.871244 1.774243 38 H 8.734590 4.031691 2.595468 3.460912 3.485377 39 H 10.537628 4.316165 4.524806 4.583234 3.536803 40 H 13.947524 4.492454 6.144166 4.647956 6.436774 41 H 13.010788 5.802723 6.595950 6.117770 5.550457 42 H 11.854673 4.892617 3.584330 2.543418 6.828022 43 H 6.630580 5.142604 4.653973 5.377115 5.922952 44 H 11.073282 6.955244 4.764856 5.186556 7.110677 45 H 4.579426 6.841234 5.857561 7.035075 6.727590 46 H 4.595303 5.568497 4.590044 6.084890 3.764443 47 H 2.674648 8.952499 7.679134 9.101297 8.210223 48 H 2.674653 8.044137 6.782475 8.410792 6.042593 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982825 4.816678 0.000000 39 H 3.161974 4.703487 2.407631 0.000000 40 H 4.931726 6.133624 6.047651 4.950171 0.000000 41 H 4.514281 6.281910 4.762548 2.499037 4.299195 42 H 6.394126 7.165871 4.506811 5.344461 4.652655 43 H 6.815836 5.598868 6.651079 8.332551 9.348731 44 H 7.244157 8.325831 3.662557 4.640792 7.107313 45 H 8.026533 6.781246 7.418383 9.290144 11.169122 46 H 5.485006 4.852805 4.466754 6.038813 9.507853 47 H 9.749711 8.557187 8.798591 10.735918 13.276565 48 H 7.810270 7.145182 6.522363 8.103559 11.935182 41 42 43 44 45 41 H 0.000000 42 H 6.217621 0.000000 43 H 10.473561 7.597287 0.000000 44 H 5.767598 4.166306 9.282428 0.000000 45 H 11.639685 9.144897 2.246490 10.012338 0.000000 46 H 8.494036 8.085626 4.795914 7.557435 4.296970 47 H 13.190963 11.066855 4.697757 11.212858 2.451857 48 H 10.535511 10.230319 6.345084 9.101605 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760233 0.0623326 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4220391331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 1631 1433. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1628 992. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000450 -0.000002894 -0.000001953 2 9 0.000000310 -0.000002241 -0.000000662 3 9 -0.000000097 0.000001160 -0.000000172 4 8 -0.000000221 0.000001329 0.000000568 5 7 -0.000000096 -0.000000978 0.000002783 6 7 0.000000108 -0.000000177 -0.000001294 7 7 -0.000000204 0.000000283 0.000003446 8 7 -0.000000201 -0.000001156 0.000004968 9 7 -0.000000286 0.000002471 -0.000000043 10 6 0.000000009 0.000000022 0.000000092 11 6 0.000000107 -0.000000369 -0.000001551 12 6 0.000000094 -0.000001317 0.000001239 13 6 -0.000000028 0.000000333 -0.000000024 14 6 0.000000050 0.000000997 -0.000002651 15 6 0.000000211 -0.000000991 -0.000001514 16 6 0.000000046 -0.000000811 -0.000000436 17 6 -0.000000215 0.000001760 0.000000346 18 6 0.000000154 -0.000001046 -0.000001393 19 6 0.000000147 -0.000000569 -0.000000411 20 6 -0.000000275 0.000002069 0.000000275 21 6 0.000000003 -0.000001851 0.000003555 22 6 0.000000411 -0.000002568 -0.000001666 23 6 -0.000000137 0.000000894 -0.000000150 24 6 0.000000117 -0.000000300 -0.000001088 25 6 -0.000000242 0.000000147 0.000004671 26 6 0.000000210 -0.000001132 -0.000001136 27 6 -0.000000106 0.000001244 -0.000000748 28 6 0.000000121 -0.000000415 -0.000000869 29 6 -0.000000240 0.000001944 -0.000000440 30 6 -0.000000117 0.000001141 -0.000000576 31 6 -0.000000194 0.000001880 -0.000000251 32 1 0.000000282 -0.000001277 -0.000001991 33 1 0.000000079 -0.000001395 0.000001334 34 1 0.000000251 -0.000002365 0.000000793 35 1 -0.000000100 0.000001920 -0.000002254 36 1 -0.000000001 0.000001436 -0.000002683 37 1 0.000000137 0.000000682 -0.000003800 38 1 -0.000000260 0.000001403 0.000001675 39 1 -0.000000351 0.000002669 0.000000611 40 1 0.000000215 -0.000001484 -0.000000761 41 1 -0.000000416 0.000003200 0.000000500 42 1 0.000000187 -0.000002884 0.000003105 43 1 0.000000527 -0.000003463 -0.000001842 44 1 -0.000000454 0.000001044 0.000005614 45 1 0.000000371 -0.000002317 -0.000001484 46 1 -0.000000177 0.000001862 -0.000000603 47 1 0.000000191 -0.000001050 -0.000000990 48 1 -0.000000371 0.000003157 -0.000000137 ------------------------------------------------------------------- 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 0.000000110 RMS 0.000000022 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 69 DE= -3.14D-11 DEPred=-2.46D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00190 0.00294 0.00368 0.00459 Eigenvalues --- 0.00560 0.00995 0.01233 0.01425 0.01514 Eigenvalues --- 0.01813 0.01927 0.01958 0.02061 0.02074 Eigenvalues --- 0.02137 0.02156 0.02165 0.02167 0.02195 Eigenvalues --- 0.02199 0.02208 0.02219 0.02226 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02293 0.02479 Eigenvalues --- 0.02520 0.02688 0.02921 0.03878 0.04719 Eigenvalues --- 0.04825 0.04958 0.05524 0.05611 0.05697 Eigenvalues --- 0.05764 0.05912 0.06432 0.06664 0.07252 Eigenvalues --- 0.07522 0.08140 0.08987 0.09291 0.12264 Eigenvalues --- 0.13442 0.14698 0.14893 0.15974 0.15979 Eigenvalues --- 0.15998 0.16004 0.16005 0.16025 0.16029 Eigenvalues --- 0.16043 0.16117 0.16609 0.16789 0.17249 Eigenvalues --- 0.17790 0.18617 0.20183 0.21051 0.21955 Eigenvalues --- 0.22517 0.22791 0.23191 0.23697 0.24115 Eigenvalues --- 0.24354 0.24563 0.24789 0.24989 0.25039 Eigenvalues --- 0.25196 0.25749 0.25935 0.26658 0.27617 Eigenvalues --- 0.28345 0.28557 0.29368 0.30444 0.31660 Eigenvalues --- 0.31948 0.32892 0.33864 0.34449 0.34481 Eigenvalues --- 0.34547 0.34597 0.34795 0.35187 0.35245 Eigenvalues --- 0.35406 0.35428 0.35465 0.35523 0.35569 Eigenvalues --- 0.35611 0.35662 0.35896 0.36061 0.36332 Eigenvalues --- 0.37332 0.41363 0.41971 0.42609 0.42821 Eigenvalues --- 0.43279 0.44307 0.45284 0.46185 0.46376 Eigenvalues --- 0.46778 0.46939 0.47627 0.47706 0.48147 Eigenvalues --- 0.48866 0.49489 0.50479 0.52074 0.53396 Eigenvalues --- 0.53651 0.54973 0.56888 0.57686 0.61596 Eigenvalues --- 0.62910 0.66402 1.27456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-9.05232042D-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: 0.64905 0.35095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 0.00000 -0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 -0.00000 0.00000 -0.00000 2.65394 R6 1.84544 0.00000 -0.00000 0.00000 -0.00000 1.84544 R7 2.55028 0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 0.00000 -0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 -0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 -0.00000 -0.00000 2.61654 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 2.69914 0.00000 -0.00000 0.00000 0.00000 2.69914 A1 1.56373 0.00000 -0.00000 0.00000 0.00000 1.56373 A2 1.86931 0.00000 0.00000 0.00000 0.00000 1.86931 A3 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A4 1.91096 0.00000 0.00000 0.00000 0.00000 1.91096 A5 2.27378 -0.00000 -0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 -0.00000 -0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 -0.00000 0.00000 0.00000 1.79351 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 1.90863 0.00000 0.00000 -0.00000 0.00000 1.90863 A14 1.92468 0.00000 -0.00000 0.00000 0.00000 1.92468 A15 1.94170 0.00000 0.00000 -0.00000 0.00000 1.94170 A16 1.96967 -0.00000 -0.00000 0.00000 0.00000 1.96967 A17 1.85529 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10891 0.00000 -0.00000 -0.00000 -0.00000 2.10891 A38 2.19141 -0.00000 -0.00000 0.00000 0.00000 2.19141 A39 2.08243 0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04281 -0.00000 -0.00000 0.00000 -0.00000 2.04281 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 2.05652 -0.00000 -0.00000 0.00000 0.00000 2.05652 A44 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A45 2.00047 0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07748 0.00000 0.00000 -0.00000 0.00000 2.07748 A47 2.20524 -0.00000 -0.00000 0.00000 -0.00000 2.20524 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A50 2.12402 -0.00000 -0.00000 -0.00000 -0.00000 2.12402 A51 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 A52 2.12154 0.00000 0.00000 0.00000 0.00000 2.12154 A53 2.09510 0.00000 -0.00000 0.00000 0.00000 2.09510 A54 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A55 2.14389 -0.00000 -0.00000 0.00000 -0.00000 2.14389 A56 2.21243 -0.00000 0.00000 -0.00000 -0.00000 2.21243 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10624 0.00000 -0.00000 -0.00000 -0.00000 2.10624 A59 2.25462 0.00000 0.00000 0.00000 0.00000 2.25462 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A62 2.12941 -0.00000 -0.00000 -0.00000 -0.00000 2.12941 A63 2.12514 0.00000 -0.00000 0.00000 0.00000 2.12514 A64 2.08552 -0.00000 0.00000 -0.00000 0.00000 2.08552 A65 2.07252 0.00000 -0.00000 -0.00000 -0.00000 2.07252 A66 2.00197 -0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12297 0.00000 -0.00000 0.00000 0.00000 2.12297 A68 2.15824 0.00000 0.00000 0.00000 0.00000 2.15824 A69 2.10955 -0.00000 0.00000 -0.00000 0.00000 2.10955 A70 2.10203 0.00000 -0.00000 0.00000 0.00000 2.10203 A71 2.07160 -0.00000 0.00000 -0.00000 -0.00000 2.07160 A72 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A73 2.07364 -0.00000 0.00000 -0.00000 -0.00000 2.07364 A74 2.09917 0.00000 -0.00000 0.00000 -0.00000 2.09917 A75 2.09104 -0.00000 -0.00000 0.00000 -0.00000 2.09104 A76 2.09886 0.00000 0.00000 -0.00000 0.00000 2.09886 A77 2.09329 0.00000 0.00000 -0.00000 -0.00000 2.09329 A78 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A79 2.10002 -0.00000 0.00000 0.00000 0.00000 2.10002 A80 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A81 2.09270 0.00000 0.00000 -0.00000 0.00000 2.09270 A82 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A83 2.09588 0.00000 -0.00000 0.00000 0.00000 2.09588 A84 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 A85 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00702 0.00000 0.00000 0.00000 0.00000 0.00703 D2 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D3 -0.00388 -0.00000 -0.00000 0.00000 0.00000 -0.00388 D4 3.14061 -0.00000 0.00000 -0.00000 0.00000 3.14061 D5 -2.81044 0.00000 0.00000 -0.00000 -0.00000 -2.81044 D6 -0.73040 -0.00000 0.00000 -0.00000 -0.00000 -0.73040 D7 1.39089 -0.00000 0.00000 -0.00000 -0.00000 1.39089 D8 3.10531 0.00000 0.00000 0.00000 0.00000 3.10532 D9 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D10 -0.98487 -0.00000 -0.00000 0.00000 0.00000 -0.98487 D11 1.10143 0.00000 -0.00000 0.00000 0.00000 1.10143 D12 -3.12233 -0.00000 -0.00000 0.00000 0.00000 -3.12233 D13 2.11174 -0.00000 -0.00000 0.00000 0.00000 2.11175 D14 -2.08515 0.00000 -0.00000 0.00000 0.00000 -2.08515 D15 -0.02572 -0.00000 -0.00000 0.00000 0.00000 -0.02572 D16 -0.00529 -0.00000 -0.00000 0.00000 -0.00000 -0.00529 D17 -3.13950 0.00000 -0.00000 0.00000 0.00000 -3.13950 D18 -3.10565 -0.00000 -0.00000 -0.00000 -0.00000 -3.10565 D19 0.04334 -0.00000 -0.00000 -0.00000 -0.00000 0.04334 D20 -0.00805 -0.00000 -0.00000 -0.00000 -0.00000 -0.00805 D21 -3.12406 -0.00000 -0.00000 -0.00000 -0.00000 -3.12406 D22 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D23 -3.13749 0.00000 -0.00000 0.00000 -0.00000 -3.13749 D24 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D25 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0.00000 1.06342 D62 -1.02534 -0.00000 0.00000 0.00000 0.00000 -1.02534 D63 1.91817 -0.00000 -0.00000 0.00000 0.00000 1.91817 D64 -1.25072 -0.00000 -0.00000 0.00000 0.00000 -1.25072 D65 -2.18490 -0.00000 -0.00000 0.00000 0.00000 -2.18490 D66 0.92939 -0.00000 -0.00000 0.00000 0.00000 0.92939 D67 -0.11974 -0.00000 -0.00000 0.00000 0.00000 -0.11974 D68 2.99455 -0.00000 -0.00000 0.00000 0.00000 2.99455 D69 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D70 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 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 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D74 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 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 0.00300 -0.00000 -0.00000 0.00000 0.00000 0.00300 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 0.00033 0.00000 -0.00000 -0.00000 -0.00000 0.00033 D86 3.13871 -0.00000 -0.00000 -0.00000 -0.00000 3.13870 D87 -3.14025 0.00000 0.00000 -0.00000 0.00000 -3.14025 D88 -0.00187 -0.00000 -0.00000 -0.00000 -0.00000 -0.00187 D89 -3.11780 -0.00000 -0.00001 -0.00000 -0.00002 -3.11782 D90 0.02405 -0.00000 -0.00001 -0.00000 -0.00002 0.02403 D91 0.02273 -0.00000 -0.00002 -0.00000 -0.00002 0.02272 D92 -3.11860 -0.00000 -0.00002 -0.00000 -0.00002 -3.11862 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 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 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 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D101 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D102 0.00216 -0.00000 -0.00000 0.00000 -0.00000 0.00215 D103 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 D104 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D105 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D106 0.00074 -0.00000 0.00000 -0.00000 0.00000 0.00074 D107 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D108 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D109 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D111 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D112 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D113 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D114 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 -0.00000 -0.00000 3.14041 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D122 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 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 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.223213D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701791 2.561320 2 9 0 -3.564247 -1.135637 1.728433 3 9 0 -6.998805 -1.092802 -1.443547 4 8 0 -0.864748 0.296258 -1.249967 5 7 0 -2.135504 2.031957 0.742219 6 7 0 1.550921 -1.020047 0.227150 7 7 0 -1.833447 2.739971 -0.366278 8 7 0 -3.515226 3.729891 0.759029 9 7 0 8.659174 0.912015 -1.677947 10 6 0 -1.554879 -0.207062 -0.135188 11 6 0 -0.884132 -1.560269 0.255166 12 6 0 -1.433962 0.798782 1.032354 13 6 0 -3.029924 -0.450654 -0.476125 14 6 0 -0.801613 -2.504722 -0.945151 15 6 0 0.479663 -1.381932 0.865326 16 6 0 -3.962320 -0.898749 0.460013 17 6 0 -3.507816 -0.232469 -1.769783 18 6 0 2.650894 -0.965767 1.052950 19 6 0 -5.297010 -1.122069 0.166945 20 6 0 -4.838944 -0.442709 -2.115104 21 6 0 -3.139735 2.632617 1.396869 22 6 0 2.402111 -1.304635 2.359960 23 6 0 -5.712466 -0.884499 -1.134367 24 6 0 3.947691 -0.566702 0.488194 25 6 0 -2.690717 3.745940 -0.313053 26 6 0 5.110927 -0.519234 1.271024 27 6 0 4.033262 -0.222310 -0.868520 28 6 0 6.322948 -0.139988 0.719951 29 6 0 5.240426 0.158461 -1.431404 30 6 0 6.394697 0.201837 -0.638251 31 6 0 7.643006 0.593352 -1.211437 32 1 0 -1.525471 -2.012165 1.018095 33 1 0 -0.376769 1.029774 1.186547 34 1 0 -1.850120 0.392427 1.954132 35 1 0 -0.146599 -2.087160 -1.711235 36 1 0 -1.792587 -2.665248 -1.377401 37 1 0 -0.401462 -3.472670 -0.632650 38 1 0 -1.066344 1.250150 -1.305918 39 1 0 -2.801648 0.105002 -2.520018 40 1 0 -5.984066 -1.468816 0.929548 41 1 0 -5.197504 -0.270217 -3.123569 42 1 0 -3.552442 2.246662 2.318669 43 1 0 3.084734 -1.344382 3.196730 44 1 0 -2.712085 4.513915 -1.074187 45 1 0 5.076447 -0.781691 2.323131 46 1 0 3.134853 -0.257724 -1.474186 47 1 0 7.216280 -0.107163 1.334330 48 1 0 5.295585 0.423092 -2.482026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430788 0.000000 3 F 8.744292 4.675413 0.000000 4 O 4.596451 4.267140 6.292345 0.000000 5 N 5.057611 3.612142 6.180079 2.931941 0.000000 6 N 2.560016 5.332181 8.711735 3.122498 4.813497 7 N 5.914155 4.733268 6.521624 2.773268 1.349552 8 N 7.137817 4.961402 6.343897 4.780265 2.187897 9 N 9.346089 12.853339 15.787544 9.553399 11.119198 10 C 3.849735 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087692 6.363440 2.390083 3.835002 12 C 3.655514 2.960510 6.377747 2.405311 1.448123 13 C 5.008348 2.369553 4.135248 2.417581 2.906494 14 C 3.917820 4.081004 6.375508 2.818224 5.020751 15 C 1.747025 4.142321 7.832112 3.016327 4.302196 16 C 5.222231 1.350359 3.589072 3.734571 3.464958 17 C 6.249097 3.613366 3.610209 2.745099 3.649797 18 C 2.535378 6.254047 9.968216 4.388152 5.656192 19 C 6.530110 2.332573 2.343213 4.864590 4.502659 20 C 7.395735 4.108258 2.353425 4.133856 4.647242 21 C 5.939488 3.806559 6.069525 4.199986 1.340835 22 C 1.710515 6.002067 10.143409 5.125115 5.860024 23 C 7.489787 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634860 11.128080 5.188976 6.619881 25 C 7.055654 5.362883 6.576553 4.014010 2.087965 26 C 4.698511 8.709065 12.423505 6.536751 7.700583 27 C 4.972798 8.080871 11.081287 4.940134 6.762387 28 C 6.072994 9.988241 13.529881 7.465511 8.732883 29 C 6.289768 9.443597 12.303031 6.109424 7.914479 30 C 6.761451 10.323304 13.480003 7.285785 8.832858 31 C 8.185782 11.714724 14.740408 8.513027 10.075000 32 H 2.767353 2.330127 6.071433 3.302950 4.099167 33 H 3.259193 3.891357 7.434654 2.590902 2.072425 34 H 3.393821 2.307412 6.345004 3.353574 2.058697 35 H 4.382710 4.941359 6.929151 2.531637 5.190597 36 H 4.786379 3.889048 5.438903 3.106065 5.164699 37 H 3.829443 4.586899 7.060188 3.847146 5.932797 38 H 5.193328 4.597694 6.379848 0.976566 2.439096 39 H 6.457767 4.491111 4.495514 2.324046 3.846959 40 H 6.933418 2.569971 2.608191 5.837224 5.205951 41 H 8.351464 5.192148 2.596884 4.754371 5.442441 42 H 5.845090 3.433434 6.097844 4.874725 2.130494 43 H 2.445364 6.812372 11.102847 6.169540 6.683949 44 H 7.990112 6.363827 7.067366 4.607839 3.129200 45 H 4.429054 8.668364 12.652919 7.016182 7.901148 46 H 4.904635 7.476994 10.168054 4.044006 6.158876 47 H 6.771539 10.836643 14.517463 8.493784 9.611571 48 H 7.113903 9.932483 12.430946 6.283611 8.258650 6 7 8 9 10 6 N 0.000000 7 N 5.093510 0.000000 8 N 6.964959 2.252696 0.000000 9 N 7.608517 10.731123 12.731665 0.000000 10 C 3.230824 2.969177 4.488005 10.390347 0.000000 11 C 2.494415 4.447410 5.929783 10.046084 1.559950 12 C 3.586923 2.425691 3.605241 10.451313 1.545800 13 C 4.669362 3.409357 4.386123 11.829466 1.533406 14 C 3.018769 5.376484 7.009873 10.085514 2.550037 15 C 1.298392 4.884405 6.488541 8.867629 2.553567 16 C 5.519489 4.295945 4.659786 12.928722 2.574581 17 C 5.495347 3.689003 4.700558 12.221045 2.546863 18 C 1.376529 5.987990 7.756070 6.861727 4.435744 19 C 6.848955 5.214974 5.202579 14.223790 3.864203 20 C 6.830069 4.713901 5.236742 13.572972 3.841964 21 C 6.059080 2.196953 1.323571 12.313782 3.594822 22 C 2.313956 6.459966 7.932484 7.769754 4.805018 23 C 7.391136 5.364097 5.450266 14.493688 4.329297 24 C 2.453196 6.714593 8.615636 5.392295 5.549434 25 C 6.402964 1.322769 1.352565 11.777695 4.116794 26 C 3.743545 7.843947 9.629523 4.830628 6.819666 27 C 2.828232 6.591330 8.674588 4.831245 5.636073 28 C 4.877458 8.717845 10.571998 3.509213 7.924387 29 C 4.213328 7.605154 9.706418 3.509482 6.927478 30 C 5.069920 8.615013 10.611604 2.590980 7.975965 31 C 6.464216 9.753226 11.756987 1.162659 9.295163 32 H 3.327773 4.959248 6.082553 10.933731 2.142270 33 H 2.972911 2.730925 4.162128 9.479845 2.159789 34 H 4.067509 3.300840 3.916569 11.131363 2.193584 35 H 2.788842 5.287301 7.161559 9.302570 2.828770 36 H 4.057131 5.499130 6.959139 11.051084 2.764467 37 H 3.250602 6.381100 7.969264 10.119942 3.498861 38 H 3.788689 1.921181 4.050944 9.738503 1.932031 39 H 5.268541 3.538230 4.939754 11.520017 2.709102 40 H 7.580948 6.051504 5.757673 15.062930 4.726879 41 H 7.571710 5.289685 5.822842 13.981953 4.712020 42 H 6.410160 3.226026 2.152633 12.918119 4.004053 43 H 3.358003 7.318844 8.674681 7.741330 5.824189 44 H 7.105732 2.102383 2.149514 11.943356 4.950603 45 H 4.108441 8.208633 9.829426 5.631448 7.095633 46 H 2.446329 5.907422 8.069193 5.650480 4.877404 47 H 5.844271 9.638246 11.411361 3.492060 8.893969 48 H 4.841983 7.788929 9.953379 3.492752 7.268673 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066684 0.000000 15 C 1.504671 2.906092 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813620 4.486530 17 C 3.570321 3.635426 1.396258 3.628593 4.915797 18 C 3.672370 4.449731 5.905515 4.275581 2.218702 19 C 4.435459 4.400198 2.450309 4.832916 5.824535 20 C 4.744224 4.800177 2.441079 4.681957 6.168686 21 C 4.896073 2.530906 3.609256 6.110984 5.431315 22 C 3.910869 4.571909 6.187056 4.756871 2.436332 23 C 5.069544 5.082687 2.795985 5.174688 6.526000 24 C 4.938420 5.578785 7.044891 5.326001 3.582464 25 C 5.634046 3.474952 4.213437 6.560414 6.142879 26 C 6.168991 6.680546 8.326505 6.619043 4.728366 27 C 5.218579 5.877626 7.077762 5.347083 4.120560 28 C 7.360382 7.819752 9.434157 7.689207 5.975578 29 C 6.580939 7.143358 8.347591 6.620818 5.505692 30 C 7.542186 8.027152 9.448572 7.694578 6.305292 31 C 8.916338 9.352440 10.749050 8.998920 7.715450 32 H 1.094343 2.812473 2.633323 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149373 2.579338 34 H 2.762723 1.089948 2.829995 4.230683 3.124378 35 H 2.165248 4.184882 3.537967 1.091002 2.743760 36 H 2.170609 4.234977 2.692161 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781441 3.745970 39 H 3.761867 3.869269 2.130343 3.645683 4.943534 40 H 5.145141 5.084881 3.426299 5.607621 6.464632 41 H 5.628966 5.707775 3.426356 5.390952 7.026906 42 H 5.086320 2.870353 3.919109 6.387115 5.615761 43 H 4.944826 5.449430 7.188717 5.797005 3.496177 44 H 6.481073 4.457951 5.010553 7.275151 6.979253 45 H 6.356978 6.822713 8.582463 6.942773 4.859620 46 H 4.565033 5.317238 6.248026 4.563403 3.713112 47 H 8.300168 8.702793 10.410592 8.673577 6.872191 48 H 7.043781 7.601237 8.608204 6.936131 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640080 6.814342 0.000000 19 C 1.384615 2.782718 7.998663 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744983 4.286244 6.826275 4.501580 4.967786 22 C 6.654361 7.289140 1.372954 8.007441 8.555816 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917027 7.797099 1.469654 9.266937 9.165014 25 C 4.877268 4.314794 7.252514 5.542623 5.040540 26 C 9.117322 9.143931 2.509723 10.483680 10.510549 27 C 8.133381 7.594751 2.481071 9.430574 8.962064 28 C 10.316492 10.141560 3.778462 11.674490 11.520286 29 C 9.454400 8.763508 3.760529 10.734619 10.120403 30 C 10.473074 9.976410 4.270775 11.793943 11.348622 31 C 11.819632 11.195292 5.699077 13.125800 12.557432 32 H 2.736674 3.856070 4.305599 3.967522 4.822783 33 H 4.135605 4.487382 3.628606 5.466149 5.742831 34 H 2.891524 4.123832 4.787061 4.167587 5.117539 35 H 4.548226 3.839412 4.089524 5.566479 4.988529 36 H 3.347290 3.002397 5.342224 4.128848 3.842418 37 H 4.527547 4.630487 4.294494 5.489177 5.574009 38 H 4.015340 2.893807 4.928732 5.069052 4.213439 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650481 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676441 4.781582 7.099516 4.361397 5.342860 43 H 7.572924 8.328525 2.219766 8.915304 9.581924 44 H 5.763140 4.862633 7.956957 6.323493 5.493192 45 H 9.229529 9.525921 2.744185 10.600641 10.868662 46 H 7.383895 6.649291 2.668700 8.633465 8.001652 47 H 11.240646 11.165010 4.653937 12.608539 12.543509 48 H 9.803655 8.856463 4.628107 11.027586 10.178061 21 22 23 24 25 21 C 0.000000 22 C 6.865971 0.000000 23 C 5.039465 8.844953 0.000000 24 C 7.828981 2.537099 9.800629 0.000000 25 C 2.089243 7.654424 5.589855 7.956717 0.000000 26 C 8.833087 3.023296 11.093473 1.402923 9.031426 27 C 8.045774 3.775601 9.771816 1.402355 7.827352 28 C 9.883720 4.406699 12.200163 2.424385 9.869837 29 C 9.184099 4.956927 11.006445 2.425259 8.776318 30 C 10.047676 5.215312 12.165922 2.801316 9.757621 31 C 11.279599 6.619986 13.437210 4.229636 10.841206 32 H 4.931868 4.210356 4.841038 5.685566 6.023747 33 H 3.201144 3.814255 6.125418 4.662337 3.870492 34 H 2.644258 4.596323 5.107551 6.056692 4.134341 35 H 6.394956 4.866508 5.723464 4.890040 6.515558 36 H 6.130152 5.780538 4.312260 6.390237 6.560701 37 H 6.992254 4.638546 5.929343 5.349399 7.579654 38 H 3.676305 5.656480 5.115917 5.626751 3.139002 39 H 4.673879 7.271889 3.372240 7.419845 4.259041 40 H 5.013020 8.508877 2.162160 9.982404 6.291572 41 H 5.752844 9.428322 2.144633 9.837038 5.505678 42 H 1.081205 6.933262 5.137444 8.216913 3.149026 43 H 7.602633 1.080619 9.816345 2.947143 8.460839 44 H 3.135009 8.473718 6.176470 8.520934 1.081465 45 H 8.945452 2.725234 11.329850 2.165019 9.368978 46 H 7.481142 4.041487 8.876000 2.146418 7.163436 47 H 10.712485 5.065776 13.185264 3.407462 10.756805 48 H 9.543713 5.899328 11.167057 3.408624 8.917780 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136970 8.074132 7.515918 8.388942 33 H 5.702751 5.023882 6.817057 6.258254 7.061737 34 H 7.053647 6.554346 8.282856 7.860817 8.644870 35 H 6.244505 4.653931 7.180333 5.843044 7.012800 36 H 7.699222 6.337777 8.754297 7.578886 8.706213 37 H 6.537062 5.503385 7.625876 6.756776 7.725918 38 H 6.923151 5.325921 7.787057 6.401787 7.563853 39 H 8.796051 7.039217 9.685849 8.115596 9.387395 40 H 11.140789 10.253472 12.380319 11.584962 12.588997 41 H 11.208844 9.502346 12.145386 10.582890 11.865023 42 H 9.154327 8.590512 10.284713 9.784588 10.576874 43 H 2.914562 4.322616 4.251003 5.322140 5.296577 44 H 9.593337 8.244624 10.320347 9.074140 10.085511 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381980 3.255962 0.000000 34 H 10.009028 2.600697 1.779371 0.000000 35 H 8.253053 3.058782 4.262088 4.741861 0.000000 36 H 9.983808 2.497252 4.715035 4.522366 1.776205 37 H 9.032219 2.474152 4.856139 4.871244 1.774243 38 H 8.734591 4.031691 2.595469 3.460912 3.485377 39 H 10.537631 4.316163 4.524806 4.583234 3.536805 40 H 13.947525 4.492454 6.144166 4.647957 6.436777 41 H 13.010791 5.802722 6.595950 6.117770 5.550460 42 H 11.854668 4.892619 3.584329 2.543418 6.828024 43 H 6.630580 5.142604 4.653972 5.377113 5.922952 44 H 11.073281 6.955244 4.764856 5.186556 7.110677 45 H 4.579426 6.841235 5.857542 7.035058 6.727597 46 H 4.595303 5.568496 4.590059 6.084901 3.764434 47 H 2.674648 8.952499 7.679119 9.101283 8.210228 48 H 2.674653 8.044136 6.782485 8.410799 6.042587 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982823 4.816677 0.000000 39 H 3.161971 4.703486 2.407631 0.000000 40 H 4.931730 6.133625 6.047650 4.950171 0.000000 41 H 4.514281 6.281910 4.762547 2.499037 4.299195 42 H 6.394129 7.165872 4.506812 5.344464 4.652659 43 H 6.815836 5.598868 6.651081 8.332552 9.348729 44 H 7.244156 8.325831 3.662557 4.640793 7.107312 45 H 8.026540 6.781260 7.418372 9.290140 11.169116 46 H 5.484998 4.852792 4.466772 6.038823 9.507858 47 H 9.749716 8.557198 8.798583 10.735916 13.276561 48 H 7.810264 7.145173 6.522377 8.103568 11.935187 41 42 43 44 45 41 H 0.000000 42 H 6.217625 0.000000 43 H 10.473561 7.597282 0.000000 44 H 5.767598 4.166306 9.282429 0.000000 45 H 11.639682 9.144871 2.246490 10.012314 0.000000 46 H 8.494044 8.085643 4.795915 7.557461 4.296970 47 H 13.190962 11.066833 4.697757 11.212838 2.451857 48 H 10.535520 10.230331 6.345085 9.101628 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760233 0.0623326 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4219902151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2834 833. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3361 2800. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 2 cycles NFock= 2 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 0.000000407 -0.000002904 -0.000001908 2 9 0.000000343 -0.000002252 -0.000000591 3 9 -0.000000083 0.000001167 -0.000000176 4 8 -0.000000191 0.000001360 0.000000579 5 7 -0.000000205 -0.000000820 0.000002723 6 7 0.000000019 -0.000000201 -0.000001201 7 7 -0.000000220 0.000000338 0.000003416 8 7 -0.000000296 -0.000001206 0.000005095 9 7 -0.000000393 0.000002442 0.000000007 10 6 0.000000021 0.000000042 0.000000075 11 6 0.000000153 -0.000000384 -0.000001554 12 6 0.000000140 -0.000001373 0.000001204 13 6 0.000000012 0.000000332 0.000000020 14 6 0.000000036 0.000001017 -0.000002647 15 6 0.000000316 -0.000000929 -0.000001601 16 6 0.000000040 -0.000000796 -0.000000502 17 6 -0.000000251 0.000001771 0.000000297 18 6 0.000000168 -0.000001035 -0.000001491 19 6 0.000000048 -0.000000564 -0.000000494 20 6 -0.000000286 0.000002054 0.000000288 21 6 0.000000007 -0.000001907 0.000003624 22 6 0.000000417 -0.000002555 -0.000001654 23 6 -0.000000095 0.000000880 -0.000000094 24 6 0.000000117 -0.000000301 -0.000001125 25 6 -0.000000035 0.000000042 0.000004547 26 6 0.000000145 -0.000001158 -0.000001161 27 6 -0.000000103 0.000001250 -0.000000685 28 6 0.000000105 -0.000000459 -0.000000811 29 6 -0.000000342 0.000001956 -0.000000441 30 6 -0.000000244 0.000001110 -0.000000545 31 6 0.000000117 0.000001973 -0.000000394 32 1 0.000000268 -0.000001294 -0.000001972 33 1 0.000000080 -0.000001401 0.000001336 34 1 0.000000231 -0.000002370 0.000000810 35 1 -0.000000112 0.000001912 -0.000002239 36 1 -0.000000011 0.000001427 -0.000002691 37 1 0.000000139 0.000000677 -0.000003806 38 1 -0.000000270 0.000001384 0.000001694 39 1 -0.000000356 0.000002670 0.000000615 40 1 0.000000240 -0.000001479 -0.000000754 41 1 -0.000000407 0.000003197 0.000000514 42 1 0.000000177 -0.000002863 0.000003089 43 1 0.000000555 -0.000003463 -0.000001820 44 1 -0.000000477 0.000001066 0.000005619 45 1 0.000000370 -0.000002356 -0.000001474 46 1 -0.000000171 0.000001889 -0.000000593 47 1 0.000000234 -0.000001076 -0.000000993 48 1 -0.000000355 0.000003190 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005619 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 0.000000280 RMS 0.000000042 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 70 DE= 1.91D-11 DEPred=-4.22D-12 R=-4.52D+00 Trust test=-4.52D+00 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00041 0.00186 0.00274 0.00380 0.00462 Eigenvalues --- 0.00556 0.01001 0.01220 0.01426 0.01521 Eigenvalues --- 0.01811 0.01925 0.01952 0.02065 0.02074 Eigenvalues --- 0.02137 0.02156 0.02164 0.02172 0.02196 Eigenvalues --- 0.02202 0.02208 0.02220 0.02226 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02293 0.02484 Eigenvalues --- 0.02523 0.02675 0.02912 0.03911 0.04748 Eigenvalues --- 0.04872 0.04967 0.05535 0.05609 0.05698 Eigenvalues --- 0.05773 0.05916 0.06444 0.06675 0.07248 Eigenvalues --- 0.07473 0.08151 0.08874 0.09317 0.12321 Eigenvalues --- 0.13549 0.14368 0.15204 0.15971 0.15984 Eigenvalues --- 0.15999 0.16003 0.16006 0.16025 0.16025 Eigenvalues --- 0.16074 0.16124 0.16619 0.16781 0.17224 Eigenvalues --- 0.17951 0.18668 0.19762 0.21303 0.21907 Eigenvalues --- 0.22510 0.22762 0.23268 0.23687 0.24142 Eigenvalues --- 0.24372 0.24579 0.24837 0.24988 0.25059 Eigenvalues --- 0.25237 0.25790 0.25897 0.26697 0.27746 Eigenvalues --- 0.28349 0.28666 0.29403 0.30708 0.31874 Eigenvalues --- 0.31993 0.32775 0.33780 0.34450 0.34486 Eigenvalues --- 0.34546 0.34612 0.34793 0.35169 0.35333 Eigenvalues --- 0.35411 0.35449 0.35459 0.35521 0.35589 Eigenvalues --- 0.35650 0.35679 0.35884 0.36071 0.36259 Eigenvalues --- 0.37333 0.41411 0.41874 0.42715 0.42977 Eigenvalues --- 0.43262 0.44358 0.45157 0.46313 0.46418 Eigenvalues --- 0.46736 0.46918 0.47612 0.47696 0.48176 Eigenvalues --- 0.48951 0.49497 0.50770 0.52201 0.53219 Eigenvalues --- 0.53632 0.55178 0.56607 0.57610 0.61676 Eigenvalues --- 0.63210 0.65827 1.27448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.23491618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41327 0.58673 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 -0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 0.00000 -0.00000 0.00000 2.61654 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 2.62016 -0.00000 -0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 -0.00000 -0.00000 -0.00000 -0.00000 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65114 0.00000 -0.00000 0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 -0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 0.00000 -0.00000 0.00000 0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 0.00000 -0.00000 0.00000 0.00000 2.64785 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69914 0.00000 -0.00000 0.00000 0.00000 2.69914 A1 1.56373 -0.00000 -0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 -0.00000 0.00000 -0.00000 1.86931 A3 2.09774 -0.00000 -0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 0.00000 -0.00000 0.00000 0.00000 1.91096 A5 2.27378 -0.00000 0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 0.00000 0.00000 -0.00000 0.00000 1.95565 A7 1.79351 -0.00000 -0.00000 -0.00000 -0.00000 1.79351 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 1.90863 -0.00000 -0.00000 0.00000 0.00000 1.90864 A14 1.92468 -0.00000 -0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 -0.00000 -0.00000 0.00000 0.00000 1.94170 A16 1.96967 0.00000 -0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 0.00000 0.00000 -0.00000 0.00000 1.85529 A18 1.92038 -0.00000 0.00000 -0.00000 0.00000 1.92038 A19 1.90047 0.00000 -0.00000 0.00000 0.00000 1.90047 A20 1.87278 -0.00000 0.00000 0.00000 0.00000 1.87278 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 0.00000 0.00000 -0.00000 0.00000 1.89321 A23 1.87754 0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 0.00000 0.00000 0.00000 0.00000 1.89622 A25 1.94583 0.00000 -0.00000 0.00000 0.00000 1.94583 A26 1.90580 -0.00000 0.00000 -0.00000 0.00000 1.90580 A27 2.14683 0.00000 -0.00000 0.00000 0.00000 2.14683 A28 2.10647 0.00000 0.00000 -0.00000 0.00000 2.10647 A29 2.02988 -0.00000 -0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 0.00000 -0.00000 0.00000 0.00000 1.92527 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92005 -0.00000 0.00000 -0.00000 0.00000 1.92005 A33 1.89954 -0.00000 0.00000 0.00000 0.00000 1.89954 A34 1.89642 -0.00000 -0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 -0.00000 -0.00000 -0.00000 -0.00000 1.89118 A36 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0.00000 -0.00000 0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D122 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 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 0.000008 0.000004 NO Predicted change in Energy=-4.203077D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701776 2.561325 2 9 0 -3.564249 -1.135639 1.728431 3 9 0 -6.998800 -1.092809 -1.443556 4 8 0 -0.864747 0.296263 -1.249962 5 7 0 -2.135512 2.031958 0.742222 6 7 0 1.550922 -1.020045 0.227152 7 7 0 -1.833452 2.739975 -0.366274 8 7 0 -3.515239 3.729887 0.759029 9 7 0 8.659178 0.911999 -1.677955 10 6 0 -1.554879 -0.207059 -0.135184 11 6 0 -0.884131 -1.560265 0.255170 12 6 0 -1.433966 0.798785 1.032358 13 6 0 -3.029923 -0.450654 -0.476125 14 6 0 -0.801611 -2.504719 -0.945147 15 6 0 0.479664 -1.381926 0.865330 16 6 0 -3.962320 -0.898751 0.460010 17 6 0 -3.507813 -0.232468 -1.769784 18 6 0 2.650896 -0.965762 1.052951 19 6 0 -5.297009 -1.122074 0.166939 20 6 0 -4.838939 -0.442711 -2.115109 21 6 0 -3.139746 2.632615 1.396869 22 6 0 2.402112 -1.304623 2.359963 23 6 0 -5.712462 -0.884503 -1.134374 24 6 0 3.947693 -0.566702 0.488193 25 6 0 -2.690726 3.745940 -0.313050 26 6 0 5.110931 -0.519244 1.271020 27 6 0 4.033262 -0.222303 -0.868519 28 6 0 6.322953 -0.140002 0.719945 29 6 0 5.240426 0.158463 -1.431405 30 6 0 6.394700 0.201829 -0.638255 31 6 0 7.643010 0.593339 -1.211443 32 1 0 -1.525469 -2.012162 1.018099 33 1 0 -0.376775 1.029779 1.186553 34 1 0 -1.850126 0.392428 1.954134 35 1 0 -0.146598 -2.087156 -1.711231 36 1 0 -1.792584 -2.665247 -1.377395 37 1 0 -0.401457 -3.472665 -0.632645 38 1 0 -1.066344 1.250155 -1.305912 39 1 0 -2.801644 0.105005 -2.520017 40 1 0 -5.984066 -1.468823 0.929540 41 1 0 -5.197497 -0.270219 -3.123574 42 1 0 -3.552456 2.246657 2.318667 43 1 0 3.084736 -1.344366 3.196734 44 1 0 -2.712093 4.513916 -1.074183 45 1 0 5.076453 -0.781708 2.323126 46 1 0 3.134851 -0.257709 -1.474183 47 1 0 7.216287 -0.107185 1.334322 48 1 0 5.295584 0.423099 -2.482026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430791 0.000000 3 F 8.744295 4.675413 0.000000 4 O 4.596447 4.267140 6.292345 0.000000 5 N 5.057606 3.612142 6.180079 2.931941 0.000000 6 N 2.560016 5.332184 8.711734 3.122497 4.813503 7 N 5.914149 4.733269 6.521625 2.773269 1.349552 8 N 7.137813 4.961400 6.343893 4.780265 2.187897 9 N 9.346089 12.853345 15.787542 9.553400 11.119213 10 C 3.849733 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087692 6.363440 2.390083 3.835002 12 C 3.655510 2.960510 6.377747 2.405311 1.448123 13 C 5.008348 2.369553 4.135248 2.417581 2.906493 14 C 3.917822 4.081001 6.375505 2.818226 5.020751 15 C 1.747025 4.142323 7.832112 3.016325 4.302197 16 C 5.222233 1.350359 3.589072 3.734571 3.464957 17 C 6.249097 3.613366 3.610208 2.745099 3.649796 18 C 2.535378 6.254051 9.968216 4.388150 5.656198 19 C 6.530113 2.332573 2.343213 4.864590 4.502658 20 C 7.395736 4.108258 2.353425 4.133856 4.647241 21 C 5.939485 3.806557 6.069522 4.199985 1.340835 22 C 1.710515 6.002071 10.143411 5.125112 5.860025 23 C 7.489789 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634865 11.128080 5.188976 6.619890 25 C 7.055649 5.362882 6.576552 4.014010 2.087965 26 C 4.698511 8.709072 12.423506 6.536753 7.700597 27 C 4.972798 8.080873 11.081284 4.940131 6.762392 28 C 6.072994 9.988248 13.529881 7.465513 8.732899 29 C 6.289768 9.443600 12.303028 6.109423 7.914487 30 C 6.761451 10.323309 13.480002 7.285786 8.832871 31 C 8.185783 11.714729 14.740406 8.513029 10.075014 32 H 2.767354 2.330127 6.071434 3.302950 4.099166 33 H 3.259188 3.891357 7.434654 2.590901 2.072425 34 H 3.393818 2.307412 6.345004 3.353573 2.058697 35 H 4.382712 4.941356 6.929145 2.531638 5.190598 36 H 4.786380 3.889043 5.438899 3.106069 5.164699 37 H 3.829447 4.586897 7.060186 3.847147 5.932797 38 H 5.193323 4.597694 6.379848 0.976566 2.439096 39 H 6.457765 4.491111 4.495514 2.324046 3.846958 40 H 6.933422 2.569971 2.608191 5.837224 5.205951 41 H 8.351464 5.192148 2.596884 4.754371 5.442440 42 H 5.845088 3.433431 6.097840 4.874724 2.130494 43 H 2.445364 6.812377 11.102850 6.169536 6.683948 44 H 7.990107 6.363827 7.067366 4.607840 3.129200 45 H 4.429054 8.668372 12.652922 7.016184 7.901165 46 H 4.904635 7.476995 10.168049 4.044001 6.158876 47 H 6.771539 10.836651 14.517465 8.493786 9.611590 48 H 7.113903 9.932485 12.430941 6.283609 8.258655 6 7 8 9 10 6 N 0.000000 7 N 5.093514 0.000000 8 N 6.964965 2.252696 0.000000 9 N 7.608517 10.731137 12.731685 0.000000 10 C 3.230825 2.969177 4.488004 10.390351 0.000000 11 C 2.494415 4.447411 5.929782 10.046084 1.559951 12 C 3.586929 2.425691 3.605241 10.451325 1.545800 13 C 4.669363 3.409357 4.386121 11.829468 1.533406 14 C 3.018767 5.376486 7.009872 10.085510 2.550037 15 C 1.298392 4.884406 6.488542 8.867629 2.553567 16 C 5.519490 4.295946 4.659784 12.928725 2.574581 17 C 5.495346 3.689003 4.700555 12.221044 2.546863 18 C 1.376529 5.987993 7.756077 6.861727 4.435745 19 C 6.848956 5.214975 5.202576 14.223792 3.864204 20 C 6.830068 4.713901 5.236738 13.572970 3.841964 21 C 6.059086 2.196953 1.323571 12.313800 3.594821 22 C 2.313956 6.459965 7.932486 7.769754 4.805017 23 C 7.391135 5.364097 5.450263 14.493687 4.329297 24 C 2.453196 6.714600 8.615647 5.392295 5.549436 25 C 6.402969 1.322769 1.352565 11.777713 4.116794 26 C 3.743545 7.843959 9.629541 4.830628 6.819670 27 C 2.828232 6.591333 8.674594 4.831245 5.636074 28 C 4.877458 8.717860 10.572019 3.509214 7.924391 29 C 4.213328 7.605160 9.706428 3.509482 6.927479 30 C 5.069920 8.615024 10.611620 2.590980 7.975969 31 C 6.464216 9.753239 11.757006 1.162659 9.295167 32 H 3.327773 4.959248 6.082551 10.933730 2.142270 33 H 2.972919 2.730924 4.162128 9.479859 2.159789 34 H 4.067515 3.300840 3.916568 11.131375 2.193584 35 H 2.788840 5.287303 7.161558 9.302566 2.828770 36 H 4.057129 5.499132 6.959137 11.051080 2.764467 37 H 3.250598 6.381101 7.969263 10.119935 3.498861 38 H 3.788690 1.921182 4.050943 9.738508 1.932031 39 H 5.268539 3.538230 4.939751 11.520015 2.709102 40 H 7.580950 6.051504 5.757671 15.062933 4.726879 41 H 7.571708 5.289685 5.822839 13.981949 4.712020 42 H 6.410167 3.226026 2.152633 12.918139 4.004051 43 H 3.358003 7.318840 8.674682 7.741330 5.824188 44 H 7.105737 2.102383 2.149514 11.943373 4.950603 45 H 4.108440 8.208648 9.829448 5.631448 7.095638 46 H 2.446330 5.907419 8.069192 5.650481 4.877402 47 H 5.844271 9.638264 11.411386 3.492060 8.893974 48 H 4.841983 7.788933 9.953385 3.492752 7.268673 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066682 0.000000 15 C 1.504671 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813617 4.486531 17 C 3.570321 3.635426 1.396258 3.628592 4.915796 18 C 3.672370 4.449736 5.905515 4.275580 2.218702 19 C 4.435459 4.400198 2.450309 4.832913 5.824537 20 C 4.744224 4.800176 2.441079 4.681955 6.168685 21 C 4.896072 2.530906 3.609253 6.110983 5.431317 22 C 3.910869 4.571910 6.187057 4.756871 2.436332 23 C 5.069544 5.082687 2.795985 5.174685 6.526000 24 C 4.938419 5.578792 7.044892 5.325999 3.582464 25 C 5.634046 3.474952 4.213436 6.560415 6.142879 26 C 6.168990 6.680558 8.326508 6.619038 4.728365 27 C 5.218579 5.877630 7.077761 5.347082 4.120560 28 C 7.360381 7.819765 9.434160 7.689202 5.975578 29 C 6.580939 7.143365 8.347590 6.620816 5.505692 30 C 7.542186 8.027162 9.448574 7.694575 6.305291 31 C 8.916338 9.352451 10.749052 8.998916 7.715451 32 H 1.094343 2.812471 2.633324 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149374 2.579340 34 H 2.762723 1.089948 2.829995 4.230683 3.124380 35 H 2.165248 4.184883 3.537964 1.091002 2.743760 36 H 2.170609 4.234977 2.692159 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718730 38 H 3.220037 2.409645 2.727075 3.781443 3.745969 39 H 3.761867 3.869269 2.130343 3.645683 4.943533 40 H 5.145141 5.084882 3.426299 5.607617 6.464633 41 H 5.628966 5.707775 3.426356 5.390951 7.026906 42 H 5.086319 2.870353 3.919106 6.387112 5.615763 43 H 4.944826 5.449430 7.188718 5.797006 3.496177 44 H 6.481073 4.457951 5.010553 7.275152 6.979254 45 H 6.356977 6.822727 8.582467 6.942767 4.859619 46 H 4.565033 5.317238 6.248023 4.563405 3.713112 47 H 8.300168 8.702807 10.410596 8.673571 6.872191 48 H 7.043781 7.601242 8.608203 6.936130 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640082 6.814341 0.000000 19 C 1.384615 2.782718 7.998665 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744980 4.286241 6.826282 4.501577 4.967783 22 C 6.654363 7.289139 1.372954 8.007443 8.555816 23 C 2.367543 2.385241 8.645042 1.386527 1.385664 24 C 7.917029 7.797098 1.469654 9.266939 9.165013 25 C 4.877267 4.314793 7.252518 5.542622 5.040539 26 C 9.117327 9.143931 2.509723 10.483684 10.510549 27 C 8.133382 7.594747 2.481071 9.430573 8.962060 28 C 10.316497 10.141561 3.778462 11.674493 11.520286 29 C 9.454401 8.763505 3.760529 10.734618 10.120399 30 C 10.473076 9.976409 4.270775 11.793944 11.348620 31 C 11.819635 11.195291 5.699077 13.125801 12.557430 32 H 2.736675 3.856072 4.305599 3.967524 4.822785 33 H 4.135605 4.487382 3.628612 5.466149 5.742831 34 H 2.891525 4.123832 4.787067 4.167587 5.117539 35 H 4.548222 3.839409 4.089523 5.566475 4.988525 36 H 3.347285 3.002398 5.342223 4.128843 3.842417 37 H 4.527546 4.630487 4.294491 5.489175 5.574008 38 H 4.015340 2.893807 4.928731 5.069052 4.213439 39 H 3.351904 1.084164 6.606272 3.866821 2.148143 40 H 2.152417 3.866103 8.650483 1.083440 3.410881 41 H 3.842238 2.165457 8.917646 3.400446 1.084121 42 H 3.676437 4.781578 7.099524 4.361393 5.342856 43 H 7.572927 8.328524 2.219766 8.915308 9.581924 44 H 5.763140 4.862633 7.956961 6.323492 5.493191 45 H 9.229535 9.525923 2.744185 10.600647 10.868664 46 H 7.383893 6.649286 2.668700 8.633462 8.001646 47 H 11.240652 11.165012 4.653937 12.608543 12.543510 48 H 9.803655 8.856458 4.628107 11.027584 10.178056 21 22 23 24 25 21 C 0.000000 22 C 6.865973 0.000000 23 C 5.039462 8.844954 0.000000 24 C 7.828992 2.537099 9.800629 0.000000 25 C 2.089243 7.654423 5.589854 7.956725 0.000000 26 C 8.833104 3.023296 11.093475 1.402923 9.031441 27 C 8.045780 3.775601 9.771813 1.402355 7.827357 28 C 9.883739 4.406699 12.200164 2.424385 9.869855 29 C 9.184109 4.956927 11.006443 2.425259 8.776325 30 C 10.047692 5.215311 12.165921 2.801316 9.757635 31 C 11.279617 6.619986 13.437209 4.229637 10.841222 32 H 4.931866 4.210357 4.841040 5.685565 6.023746 33 H 3.201144 3.814255 6.125418 4.662347 3.870492 34 H 2.644258 4.596326 5.107551 6.056700 4.134341 35 H 6.394955 4.866508 5.723459 4.890037 6.515559 36 H 6.130149 5.780538 4.312256 6.390234 6.560702 37 H 6.992252 4.638546 5.929341 5.349393 7.579654 38 H 3.676305 5.656476 5.115917 5.626753 3.139003 39 H 4.673877 7.271887 3.372240 7.419843 4.259040 40 H 5.013017 8.508881 2.162160 9.982407 6.291572 41 H 5.752841 9.428321 2.144633 9.837035 5.505677 42 H 1.081205 6.933266 5.137439 8.216925 3.149026 43 H 7.602635 1.080620 9.816346 2.947142 8.460836 44 H 3.135009 8.473716 6.176469 8.520942 1.081465 45 H 8.945473 2.725233 11.329853 2.165018 9.368996 46 H 7.481142 4.041487 8.875996 2.146418 7.163434 47 H 10.712509 5.065775 13.185267 3.407462 10.756827 48 H 9.543719 5.899327 11.167053 3.408624 8.917784 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716435 3.716605 2.451652 2.451511 1.428321 32 H 6.806951 6.136970 8.074131 7.515918 8.388942 33 H 5.702765 5.023889 6.817072 6.258262 7.061749 34 H 7.053660 6.554351 8.282869 7.860824 8.644881 35 H 6.244500 4.653930 7.180328 5.843042 7.012796 36 H 7.699218 6.337777 8.754293 7.578885 8.706209 37 H 6.537053 5.503383 7.625866 6.756772 7.725911 38 H 6.923156 5.325920 7.787062 6.401788 7.563857 39 H 8.796050 7.039212 9.685848 8.115592 9.387393 40 H 11.140793 10.253472 12.380323 11.584962 12.589000 41 H 11.208843 9.502341 12.145384 10.582885 11.865019 42 H 9.154346 8.590520 10.284734 9.784599 10.576891 43 H 2.914561 4.322616 4.251003 5.322139 5.296577 44 H 9.593352 8.244628 10.320364 9.074147 10.085525 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381993 3.255960 0.000000 34 H 10.009039 2.600695 1.779371 0.000000 35 H 8.253050 3.058782 4.262091 4.741861 0.000000 36 H 9.983805 2.497251 4.715036 4.522364 1.776205 37 H 9.032212 2.474152 4.856140 4.871244 1.774243 38 H 8.734596 4.031691 2.595468 3.460912 3.485378 39 H 10.537629 4.316165 4.524805 4.583234 3.536802 40 H 13.947527 4.492455 6.144166 4.647957 6.436772 41 H 13.010788 5.802724 6.595950 6.117770 5.550455 42 H 11.854686 4.892616 3.584330 2.543418 6.828022 43 H 6.630580 5.142605 4.653971 5.377115 5.922953 44 H 11.073298 6.955244 4.764856 5.186555 7.110679 45 H 4.579426 6.841234 5.857558 7.035073 6.727592 46 H 4.595303 5.568497 4.590061 6.084902 3.764436 47 H 2.674648 8.952499 7.679135 9.101299 8.210223 48 H 2.674653 8.044136 6.782491 8.410804 6.042587 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982826 4.816678 0.000000 39 H 3.161974 4.703487 2.407631 0.000000 40 H 4.931724 6.133622 6.047651 4.950171 0.000000 41 H 4.514281 6.281909 4.762547 2.499037 4.299195 42 H 6.394124 7.165869 4.506811 5.344461 4.652654 43 H 6.815837 5.598870 6.651076 8.332549 9.348733 44 H 7.244158 8.325832 3.662558 4.640793 7.107312 45 H 8.026534 6.781249 7.418378 9.290140 11.169122 46 H 5.485000 4.852794 4.466767 6.038816 9.507856 47 H 9.749711 8.557187 8.798590 10.735916 13.276567 48 H 7.810264 7.145171 6.522376 8.103562 11.935186 41 42 43 44 45 41 H 0.000000 42 H 6.217621 0.000000 43 H 10.473560 7.597286 0.000000 44 H 5.767598 4.166306 9.282425 0.000000 45 H 11.639683 9.144894 2.246489 10.012332 0.000000 46 H 8.494038 8.085644 4.795915 7.557458 4.296970 47 H 13.190961 11.066858 4.697756 11.212860 2.451857 48 H 10.535513 10.230339 6.345084 9.101632 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760234 0.0623325 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4218588043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2951. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1446 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2951. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1445 723. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000480 -0.000002893 -0.000001957 2 9 0.000000296 -0.000002220 -0.000000761 3 9 -0.000000152 0.000001156 -0.000000187 4 8 -0.000000170 0.000001344 0.000000541 5 7 0.000000081 -0.000001196 0.000002764 6 7 0.000000174 -0.000000150 -0.000001281 7 7 -0.000000256 0.000000275 0.000003493 8 7 -0.000000041 -0.000001075 0.000004677 9 7 -0.000000237 0.000002497 -0.000000056 10 6 -0.000000017 0.000000013 0.000000094 11 6 0.000000114 -0.000000352 -0.000001562 12 6 0.000000061 -0.000001280 0.000001203 13 6 -0.000000059 0.000000322 0.000000005 14 6 0.000000033 0.000000990 -0.000002643 15 6 0.000000163 -0.000001004 -0.000001485 16 6 0.000000136 -0.000000833 -0.000000279 17 6 -0.000000235 0.000001765 0.000000306 18 6 0.000000211 -0.000001058 -0.000001297 19 6 0.000000120 -0.000000564 -0.000000423 20 6 -0.000000269 0.000002071 0.000000255 21 6 0.000000002 -0.000001715 0.000003438 22 6 0.000000415 -0.000002547 -0.000001761 23 6 -0.000000086 0.000000904 -0.000000155 24 6 0.000000093 -0.000000330 -0.000001038 25 6 -0.000000487 0.000000246 0.000004895 26 6 0.000000223 -0.000001116 -0.000001217 27 6 -0.000000107 0.000001238 -0.000000696 28 6 0.000000097 -0.000000407 -0.000000963 29 6 -0.000000139 0.000001972 -0.000000417 30 6 -0.000000033 0.000001151 -0.000000529 31 6 -0.000000393 0.000001814 -0.000000185 32 1 0.000000263 -0.000001283 -0.000001982 33 1 0.000000107 -0.000001398 0.000001334 34 1 0.000000232 -0.000002386 0.000000818 35 1 -0.000000088 0.000001931 -0.000002265 36 1 -0.000000020 0.000001433 -0.000002692 37 1 0.000000144 0.000000674 -0.000003798 38 1 -0.000000273 0.000001404 0.000001688 39 1 -0.000000353 0.000002666 0.000000605 40 1 0.000000214 -0.000001484 -0.000000748 41 1 -0.000000411 0.000003197 0.000000510 42 1 0.000000150 -0.000002937 0.000003216 43 1 0.000000495 -0.000003466 -0.000001869 44 1 -0.000000440 0.000000981 0.000005656 45 1 0.000000379 -0.000002319 -0.000001483 46 1 -0.000000199 0.000001863 -0.000000625 47 1 0.000000158 -0.000001054 -0.000001009 48 1 -0.000000378 0.000003161 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005656 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 0.000000214 RMS 0.000000027 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 71 DE= 9.09D-12 DEPred=-4.20D-12 R=-2.16D+00 Trust test=-2.16D+00 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00198 0.00284 0.00374 0.00471 Eigenvalues --- 0.00564 0.00998 0.01242 0.01424 0.01515 Eigenvalues --- 0.01812 0.01928 0.01958 0.02058 0.02074 Eigenvalues --- 0.02137 0.02156 0.02166 0.02167 0.02194 Eigenvalues --- 0.02200 0.02207 0.02219 0.02226 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02294 0.02480 Eigenvalues --- 0.02520 0.02690 0.02916 0.03892 0.04733 Eigenvalues --- 0.04859 0.04962 0.05529 0.05611 0.05697 Eigenvalues --- 0.05760 0.05920 0.06443 0.06683 0.07280 Eigenvalues --- 0.07498 0.08157 0.08948 0.09305 0.12307 Eigenvalues --- 0.13580 0.14668 0.14921 0.15974 0.15988 Eigenvalues --- 0.16000 0.16003 0.16006 0.16024 0.16029 Eigenvalues --- 0.16061 0.16119 0.16619 0.16804 0.17239 Eigenvalues --- 0.17842 0.18645 0.20044 0.21072 0.21947 Eigenvalues --- 0.22514 0.22814 0.23241 0.23728 0.24119 Eigenvalues --- 0.24360 0.24559 0.24812 0.24990 0.25040 Eigenvalues --- 0.25226 0.25738 0.25920 0.26709 0.27672 Eigenvalues --- 0.28349 0.28519 0.29415 0.30587 0.31777 Eigenvalues --- 0.31929 0.32914 0.33777 0.34450 0.34483 Eigenvalues --- 0.34546 0.34592 0.34788 0.35170 0.35358 Eigenvalues --- 0.35417 0.35446 0.35459 0.35521 0.35577 Eigenvalues --- 0.35622 0.35669 0.35868 0.36057 0.36303 Eigenvalues --- 0.37330 0.41440 0.41960 0.42622 0.42886 Eigenvalues --- 0.43276 0.44229 0.45185 0.46258 0.46394 Eigenvalues --- 0.46735 0.46927 0.47606 0.47704 0.48182 Eigenvalues --- 0.48831 0.49525 0.50501 0.52090 0.53179 Eigenvalues --- 0.53656 0.54973 0.56734 0.57597 0.61650 Eigenvalues --- 0.63209 0.66089 1.27690 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-6.97799096D-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: 0.75420 0.24580 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65394 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 -0.00000 0.00000 0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 0.00000 0.00000 2.73656 R9 2.53381 0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 -0.00000 0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 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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=-1.065718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701792 2.561321 2 9 0 -3.564247 -1.135634 1.728435 3 9 0 -6.998805 -1.092801 -1.443545 4 8 0 -0.864748 0.296256 -1.249968 5 7 0 -2.135503 2.031957 0.742216 6 7 0 1.550920 -1.020048 0.227151 7 7 0 -1.833445 2.739970 -0.366282 8 7 0 -3.515224 3.729891 0.759025 9 7 0 8.659172 0.912020 -1.677946 10 6 0 -1.554878 -0.207063 -0.135188 11 6 0 -0.884132 -1.560270 0.255167 12 6 0 -1.433961 0.798782 1.032352 13 6 0 -3.029924 -0.450655 -0.476125 14 6 0 -0.801614 -2.504724 -0.945149 15 6 0 0.479663 -1.381933 0.865327 16 6 0 -3.962320 -0.898748 0.460014 17 6 0 -3.507816 -0.232471 -1.769783 18 6 0 2.650894 -0.965768 1.052950 19 6 0 -5.297010 -1.122067 0.166947 20 6 0 -4.838944 -0.442711 -2.115104 21 6 0 -3.139733 2.632619 1.396865 22 6 0 2.402111 -1.304637 2.359961 23 6 0 -5.712466 -0.884499 -1.134366 24 6 0 3.947690 -0.566703 0.488195 25 6 0 -2.690716 3.745939 -0.313057 26 6 0 5.110928 -0.519243 1.271023 27 6 0 4.033259 -0.222301 -0.868517 28 6 0 6.322949 -0.139995 0.719949 29 6 0 5.240423 0.158471 -1.431401 30 6 0 6.394696 0.201840 -0.638250 31 6 0 7.643004 0.593356 -1.211436 32 1 0 -1.525471 -2.012165 1.018096 33 1 0 -0.376768 1.029774 1.186545 34 1 0 -1.850119 0.392428 1.954131 35 1 0 -0.146600 -2.087163 -1.711233 36 1 0 -1.792587 -2.665250 -1.377399 37 1 0 -0.401463 -3.472672 -0.632647 38 1 0 -1.066343 1.250148 -1.305919 39 1 0 -2.801648 0.104998 -2.520019 40 1 0 -5.984066 -1.468813 0.929550 41 1 0 -5.197504 -0.270220 -3.123569 42 1 0 -3.552441 2.246664 2.318666 43 1 0 3.084734 -1.344383 3.196731 44 1 0 -2.712084 4.513913 -1.074192 45 1 0 5.076450 -0.781708 2.323128 46 1 0 3.134849 -0.257708 -1.474182 47 1 0 7.216282 -0.107176 1.334327 48 1 0 5.295581 0.423110 -2.482021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430788 0.000000 3 F 8.744292 4.675413 0.000000 4 O 4.596452 4.267140 6.292346 0.000000 5 N 5.057612 3.612142 6.180079 2.931941 0.000000 6 N 2.560016 5.332180 8.711735 3.122497 4.813496 7 N 5.914157 4.733268 6.521624 2.773269 1.349552 8 N 7.137819 4.961401 6.343896 4.780265 2.187897 9 N 9.346089 12.853338 15.787543 9.553397 11.119193 10 C 3.849736 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087693 6.363440 2.390083 3.835002 12 C 3.655515 2.960510 6.377747 2.405311 1.448123 13 C 5.008349 2.369553 4.135248 2.417581 2.906493 14 C 3.917820 4.081004 6.375508 2.818224 5.020751 15 C 1.747025 4.142321 7.832112 3.016328 4.302196 16 C 5.222232 1.350359 3.589072 3.734571 3.464957 17 C 6.249098 3.613366 3.610208 2.745099 3.649797 18 C 2.535378 6.254047 9.968215 4.388152 5.656192 19 C 6.530110 2.332573 2.343213 4.864590 4.502658 20 C 7.395736 4.108258 2.353425 4.133856 4.647241 21 C 5.939489 3.806557 6.069524 4.199986 1.340835 22 C 1.710515 6.002067 10.143409 5.125116 5.860025 23 C 7.489787 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634859 11.128080 5.188976 6.619879 25 C 7.055655 5.362882 6.576553 4.014010 2.087965 26 C 4.698511 8.709065 12.423505 6.536753 7.700586 27 C 4.972798 8.080868 11.081285 4.940130 6.762379 28 C 6.072994 9.988242 13.529881 7.465512 8.732885 29 C 6.289768 9.443594 12.303030 6.109420 7.914471 30 C 6.761451 10.323302 13.480003 7.285783 8.832854 31 C 8.185782 11.714722 14.740407 8.513025 10.074996 32 H 2.767353 2.330127 6.071432 3.302950 4.099167 33 H 3.259195 3.891357 7.434654 2.590901 2.072425 34 H 3.393822 2.307411 6.345004 3.353574 2.058697 35 H 4.382709 4.941359 6.929151 2.531637 5.190597 36 H 4.786378 3.889049 5.438904 3.106065 5.164699 37 H 3.829442 4.586900 7.060188 3.847146 5.932797 38 H 5.193329 4.597693 6.379848 0.976566 2.439096 39 H 6.457767 4.491111 4.495514 2.324046 3.846959 40 H 6.933418 2.569971 2.608191 5.837224 5.205951 41 H 8.351464 5.192148 2.596884 4.754371 5.442441 42 H 5.845092 3.433432 6.097843 4.874725 2.130494 43 H 2.445364 6.812372 11.102847 6.169541 6.683950 44 H 7.990114 6.363826 7.067365 4.607839 3.129200 45 H 4.429054 8.668365 12.652920 7.016185 7.901155 46 H 4.904635 7.476991 10.168052 4.043999 6.158864 47 H 6.771539 10.836644 14.517464 8.493785 9.611575 48 H 7.113903 9.932480 12.430943 6.283605 8.258638 6 7 8 9 10 6 N 0.000000 7 N 5.093509 0.000000 8 N 6.964957 2.252696 0.000000 9 N 7.608517 10.731118 12.731660 0.000000 10 C 3.230823 2.969177 4.488004 10.390345 0.000000 11 C 2.494415 4.447411 5.929783 10.046084 1.559950 12 C 3.586921 2.425691 3.605241 10.451310 1.545800 13 C 4.669362 3.409357 4.386123 11.829464 1.533406 14 C 3.018770 5.376484 7.009873 10.085515 2.550037 15 C 1.298392 4.884406 6.488541 8.867629 2.553567 16 C 5.519489 4.295945 4.659785 12.928720 2.574581 17 C 5.495347 3.689003 4.700557 12.221043 2.546864 18 C 1.376529 5.987989 7.756070 6.861727 4.435744 19 C 6.848955 5.214974 5.202578 14.223789 3.864204 20 C 6.830069 4.713901 5.236741 13.572971 3.841964 21 C 6.059079 2.196953 1.323571 12.313777 3.594822 22 C 2.313956 6.459968 7.932485 7.769754 4.805018 23 C 7.391136 5.364096 5.450265 14.493686 4.329297 24 C 2.453196 6.714592 8.615635 5.392295 5.549433 25 C 6.402963 1.322769 1.352565 11.777690 4.116794 26 C 3.743545 7.843950 9.629527 4.830628 6.819667 27 C 2.828232 6.591321 8.674579 4.831245 5.636070 28 C 4.877458 8.717847 10.572000 3.509213 7.924387 29 C 4.213328 7.605145 9.706409 3.509482 6.927474 30 C 5.069920 8.615009 10.611600 2.590980 7.975964 31 C 6.464216 9.753222 11.756983 1.162659 9.295161 32 H 3.327773 4.959248 6.082552 10.933731 2.142270 33 H 2.972909 2.730925 4.162128 9.479841 2.159789 34 H 4.067507 3.300840 3.916569 11.131359 2.193584 35 H 2.788843 5.287302 7.161559 9.302571 2.828770 36 H 4.057132 5.499130 6.959139 11.051085 2.764467 37 H 3.250603 6.381100 7.969264 10.119945 3.498861 38 H 3.788689 1.921181 4.050943 9.738500 1.932031 39 H 5.268541 3.538231 4.939754 11.520016 2.709102 40 H 7.580948 6.051503 5.757672 15.062929 4.726879 41 H 7.571710 5.289685 5.822842 13.981952 4.712020 42 H 6.410159 3.226026 2.152633 12.918114 4.004053 43 H 3.358003 7.318845 8.674683 7.741330 5.824189 44 H 7.105732 2.102383 2.149514 11.943350 4.950603 45 H 4.108440 8.208641 9.829436 5.631448 7.095636 46 H 2.446329 5.907408 8.069178 5.650481 4.877398 47 H 5.844271 9.638251 11.411367 3.492060 8.893970 48 H 4.841983 7.788916 9.953365 3.492752 7.268668 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066684 0.000000 15 C 1.504672 2.906092 3.870914 2.485992 0.000000 16 C 3.155125 3.098674 1.395172 3.813621 4.486530 17 C 3.570321 3.635426 1.396258 3.628593 4.915797 18 C 3.672370 4.449730 5.905515 4.275582 2.218702 19 C 4.435459 4.400198 2.450309 4.832917 5.824535 20 C 4.744224 4.800177 2.441080 4.681957 6.168686 21 C 4.896072 2.530906 3.609255 6.110984 5.431315 22 C 3.910869 4.571910 6.187057 4.756871 2.436332 23 C 5.069544 5.082687 2.795985 5.174688 6.526000 24 C 4.938420 5.578783 7.044890 5.326002 3.582464 25 C 5.634046 3.474952 4.213437 6.560414 6.142879 26 C 6.168991 6.680548 8.326506 6.619041 4.728366 27 C 5.218579 5.877619 7.077759 5.347086 4.120560 28 C 7.360382 7.819753 9.434158 7.689206 5.975578 29 C 6.580939 7.143352 8.347588 6.620820 5.505692 30 C 7.542186 8.027149 9.448571 7.694579 6.305291 31 C 8.916338 9.352437 10.749048 8.998922 7.715450 32 H 1.094343 2.812473 2.633323 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149373 2.579338 34 H 2.762723 1.089948 2.829995 4.230683 3.124377 35 H 2.165248 4.184882 3.537967 1.091002 2.743760 36 H 2.170609 4.234977 2.692161 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781442 3.745971 39 H 3.761867 3.869269 2.130343 3.645683 4.943534 40 H 5.145142 5.084881 3.426299 5.607621 6.464632 41 H 5.628966 5.707775 3.426356 5.390952 7.026907 42 H 5.086320 2.870353 3.919108 6.387115 5.615761 43 H 4.944826 5.449431 7.188718 5.797005 3.496177 44 H 6.481073 4.457951 5.010553 7.275151 6.979254 45 H 6.356977 6.822719 8.582465 6.942770 4.859620 46 H 4.565033 5.317227 6.248022 4.563409 3.713112 47 H 8.300168 8.702796 10.410594 8.673576 6.872191 48 H 7.043781 7.601229 8.608200 6.936135 6.136447 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640080 6.814342 0.000000 19 C 1.384615 2.782718 7.998663 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286244 6.826275 4.501578 4.967786 22 C 6.654361 7.289140 1.372954 8.007441 8.555816 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917026 7.797099 1.469654 9.266937 9.165014 25 C 4.877267 4.314794 7.252514 5.542622 5.040540 26 C 9.117323 9.143932 2.509723 10.483680 10.510550 27 C 8.133379 7.594749 2.481071 9.430572 8.962062 28 C 10.316492 10.141561 3.778462 11.674490 11.520287 29 C 9.454398 8.763506 3.760529 10.734616 10.120401 30 C 10.473072 9.976409 4.270775 11.793942 11.348621 31 C 11.819630 11.195291 5.699077 13.125799 12.557431 32 H 2.736674 3.856070 4.305599 3.967522 4.822782 33 H 4.135604 4.487382 3.628605 5.466149 5.742831 34 H 2.891524 4.123832 4.787060 4.167587 5.117539 35 H 4.548226 3.839412 4.089524 5.566480 4.988530 36 H 3.347290 3.002397 5.342224 4.128849 3.842418 37 H 4.527548 4.630487 4.294495 5.489177 5.574009 38 H 4.015340 2.893807 4.928732 5.069051 4.213439 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650481 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676439 4.781581 7.099516 4.361395 5.342859 43 H 7.572924 8.328525 2.219766 8.915304 9.581924 44 H 5.763140 4.862633 7.956957 6.323492 5.493192 45 H 9.229531 9.525923 2.744185 10.600643 10.868664 46 H 7.383891 6.649287 2.668699 8.633462 8.001649 47 H 11.240647 11.165012 4.653937 12.608539 12.543510 48 H 9.803652 8.856459 4.628107 11.027583 10.178058 21 22 23 24 25 21 C 0.000000 22 C 6.865972 0.000000 23 C 5.039464 8.844953 0.000000 24 C 7.828979 2.537099 9.800628 0.000000 25 C 2.089243 7.654425 5.589854 7.956715 0.000000 26 C 8.833090 3.023296 11.093474 1.402923 9.031430 27 C 8.045766 3.775601 9.771814 1.402355 7.827343 28 C 9.883721 4.406699 12.200163 2.424385 9.869840 29 C 9.184090 4.956927 11.006443 2.425259 8.776308 30 C 10.047673 5.215312 12.165921 2.801316 9.757618 31 C 11.279595 6.619986 13.437209 4.229636 10.841201 32 H 4.931868 4.210356 4.841038 5.685566 6.023747 33 H 3.201144 3.814256 6.125417 4.662336 3.870493 34 H 2.644258 4.596323 5.107551 6.056690 4.134341 35 H 6.394956 4.866507 5.723465 4.890040 6.515558 36 H 6.130151 5.780538 4.312260 6.390237 6.560701 37 H 6.992254 4.638546 5.929343 5.349400 7.579654 38 H 3.676305 5.656481 5.115917 5.626751 3.139002 39 H 4.673879 7.271890 3.372240 7.419845 4.259041 40 H 5.013018 8.508877 2.162160 9.982404 6.291571 41 H 5.752844 9.428322 2.144633 9.837038 5.505678 42 H 1.081205 6.933263 5.137443 8.216911 3.149026 43 H 7.602634 1.080619 9.816345 2.947143 8.460840 44 H 3.135009 8.473719 6.176469 8.520933 1.081465 45 H 8.945460 2.725234 11.329852 2.165019 9.368987 46 H 7.481129 4.041486 8.875997 2.146418 7.163422 47 H 10.712490 5.065776 13.185265 3.407462 10.756811 48 H 9.543700 5.899327 11.167055 3.408624 8.917765 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136971 8.074132 7.515918 8.388942 33 H 5.702754 5.023874 6.817058 6.258246 7.061733 34 H 7.053648 6.554340 8.282857 7.860811 8.644868 35 H 6.244503 4.653934 7.180332 5.843047 7.012801 36 H 7.699221 6.337780 8.754297 7.578889 8.706213 37 H 6.537060 5.503391 7.625875 6.756781 7.725920 38 H 6.923153 5.325915 7.787058 6.401781 7.563851 39 H 8.796052 7.039215 9.685849 8.115593 9.387394 40 H 11.140789 10.253470 12.380319 11.584960 12.588996 41 H 11.208845 9.502344 12.145387 10.582889 11.865022 42 H 9.154330 8.590505 10.284715 9.784580 10.576871 43 H 2.914562 4.322616 4.251004 5.322139 5.296577 44 H 9.593341 8.244615 10.320349 9.074130 10.085507 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381976 3.255962 0.000000 34 H 10.009025 2.600697 1.779371 0.000000 35 H 8.253055 3.058782 4.262088 4.741861 0.000000 36 H 9.983809 2.497252 4.715035 4.522366 1.776206 37 H 9.032222 2.474152 4.856139 4.871244 1.774243 38 H 8.734589 4.031691 2.595468 3.460912 3.485377 39 H 10.537630 4.316163 4.524806 4.583234 3.536805 40 H 13.947523 4.492454 6.144166 4.647957 6.436778 41 H 13.010790 5.802722 6.595950 6.117771 5.550460 42 H 11.854663 4.892619 3.584329 2.543418 6.828023 43 H 6.630580 5.142604 4.653973 5.377113 5.922951 44 H 11.073277 6.955244 4.764856 5.186556 7.110678 45 H 4.579426 6.841235 5.857548 7.035063 6.727595 46 H 4.595303 5.568496 4.590047 6.084892 3.764439 47 H 2.674648 8.952499 7.679122 9.101285 8.210226 48 H 2.674653 8.044136 6.782474 8.410791 6.042591 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982823 4.816678 0.000000 39 H 3.161971 4.703486 2.407631 0.000000 40 H 4.931731 6.133626 6.047650 4.950171 0.000000 41 H 4.514281 6.281910 4.762547 2.499037 4.299195 42 H 6.394129 7.165871 4.506811 5.344464 4.652657 43 H 6.815836 5.598868 6.651082 8.332552 9.348729 44 H 7.244156 8.325831 3.662557 4.640794 7.107311 45 H 8.026537 6.781255 7.418378 9.290142 11.169118 46 H 5.485003 4.852801 4.466762 6.038819 9.507856 47 H 9.749715 8.557195 8.798586 10.735918 13.276562 48 H 7.810268 7.145180 6.522368 8.103564 11.935184 41 42 43 44 45 41 H 0.000000 42 H 6.217625 0.000000 43 H 10.473561 7.597283 0.000000 44 H 5.767598 4.166306 9.282430 0.000000 45 H 11.639684 9.144879 2.246490 10.012324 0.000000 46 H 8.494042 8.085631 4.795915 7.557446 4.296970 47 H 13.190963 11.066837 4.697757 11.212845 2.451857 48 H 10.535517 10.230319 6.345084 9.101612 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760233 0.0623326 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4220690445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 401. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 401. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3382 486. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 2 cycles NFock= 2 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000483 -0.000002878 -0.000001898 2 9 0.000000292 -0.000002227 -0.000000758 3 9 -0.000000126 0.000001154 -0.000000187 4 8 -0.000000185 0.000001327 0.000000562 5 7 0.000000055 -0.000001133 0.000002717 6 7 0.000000181 -0.000000169 -0.000001295 7 7 -0.000000175 0.000000306 0.000003417 8 7 -0.000000003 -0.000001173 0.000004677 9 7 -0.000000269 0.000002474 -0.000000046 10 6 0.000000007 0.000000051 0.000000040 11 6 0.000000138 -0.000000398 -0.000001576 12 6 0.000000082 -0.000001287 0.000001194 13 6 -0.000000023 0.000000322 0.000000037 14 6 0.000000025 0.000000998 -0.000002641 15 6 0.000000158 -0.000000980 -0.000001512 16 6 0.000000148 -0.000000835 -0.000000252 17 6 -0.000000275 0.000001775 0.000000251 18 6 0.000000228 -0.000001050 -0.000001290 19 6 0.000000081 -0.000000570 -0.000000466 20 6 -0.000000252 0.000002071 0.000000270 21 6 -0.000000128 -0.000001654 0.000003525 22 6 0.000000406 -0.000002533 -0.000001788 23 6 -0.000000095 0.000000896 -0.000000145 24 6 0.000000089 -0.000000325 -0.000001023 25 6 -0.000000486 0.000000204 0.000004954 26 6 0.000000178 -0.000001124 -0.000001219 27 6 -0.000000128 0.000001229 -0.000000658 28 6 0.000000081 -0.000000425 -0.000000918 29 6 -0.000000191 0.000001972 -0.000000454 30 6 -0.000000065 0.000001129 -0.000000510 31 6 -0.000000249 0.000001868 -0.000000248 32 1 0.000000256 -0.000001287 -0.000001967 33 1 0.000000117 -0.000001399 0.000001336 34 1 0.000000214 -0.000002390 0.000000834 35 1 -0.000000090 0.000001933 -0.000002262 36 1 -0.000000022 0.000001432 -0.000002691 37 1 0.000000145 0.000000675 -0.000003798 38 1 -0.000000278 0.000001418 0.000001685 39 1 -0.000000348 0.000002678 0.000000615 40 1 0.000000223 -0.000001489 -0.000000746 41 1 -0.000000407 0.000003197 0.000000523 42 1 0.000000152 -0.000002950 0.000003200 43 1 0.000000504 -0.000003461 -0.000001869 44 1 -0.000000426 0.000000983 0.000005646 45 1 0.000000358 -0.000002330 -0.000001488 46 1 -0.000000192 0.000001875 -0.000000631 47 1 0.000000183 -0.000001062 -0.000001006 48 1 -0.000000372 0.000003162 -0.000000141 ------------------------------------------------------------------- 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 0.000000198 RMS 0.000000026 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 72 DE= -3.77D-11 DEPred=-1.07D-12 R= 3.54D+01 Trust test= 3.54D+01 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00196 0.00301 0.00371 0.00471 Eigenvalues --- 0.00561 0.01001 0.01228 0.01426 0.01521 Eigenvalues --- 0.01811 0.01925 0.01964 0.02066 0.02074 Eigenvalues --- 0.02137 0.02157 0.02167 0.02172 0.02198 Eigenvalues --- 0.02200 0.02208 0.02218 0.02227 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02294 0.02484 Eigenvalues --- 0.02523 0.02691 0.02915 0.03907 0.04728 Eigenvalues --- 0.04861 0.04964 0.05529 0.05611 0.05699 Eigenvalues --- 0.05755 0.05896 0.06443 0.06685 0.07271 Eigenvalues --- 0.07472 0.08166 0.08933 0.09303 0.12286 Eigenvalues --- 0.13454 0.14594 0.15195 0.15961 0.15981 Eigenvalues --- 0.15998 0.16003 0.16006 0.16023 0.16030 Eigenvalues --- 0.16039 0.16125 0.16613 0.16798 0.17189 Eigenvalues --- 0.17928 0.18650 0.19834 0.21169 0.21934 Eigenvalues --- 0.22514 0.22798 0.23218 0.23683 0.24115 Eigenvalues --- 0.24357 0.24582 0.24839 0.24990 0.25056 Eigenvalues --- 0.25201 0.25803 0.25904 0.26685 0.27765 Eigenvalues --- 0.28316 0.28563 0.29381 0.30711 0.31718 Eigenvalues --- 0.31915 0.32893 0.33736 0.34449 0.34482 Eigenvalues --- 0.34546 0.34595 0.34787 0.35156 0.35324 Eigenvalues --- 0.35412 0.35432 0.35458 0.35521 0.35576 Eigenvalues --- 0.35615 0.35680 0.35870 0.36084 0.36257 Eigenvalues --- 0.37339 0.41361 0.41955 0.42644 0.42930 Eigenvalues --- 0.43274 0.44230 0.45052 0.46296 0.46439 Eigenvalues --- 0.46642 0.46911 0.47599 0.47706 0.48182 Eigenvalues --- 0.48846 0.49576 0.50333 0.52089 0.53255 Eigenvalues --- 0.53714 0.55119 0.56614 0.57543 0.61568 Eigenvalues --- 0.63206 0.65879 1.27518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-8.82471882D-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= 3.86125737D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 -0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 -0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 0.00000 0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61853 -0.00000 0.00000 0.00000 0.00000 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 0.00000 0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69914 -0.00000 0.00000 -0.00000 -0.00000 2.69914 A1 1.56373 -0.00000 0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 0.00000 0.00000 0.00000 1.86931 A3 2.09774 0.00000 0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 -0.00000 0.00000 0.00000 0.00000 1.91096 A5 2.27378 0.00000 0.00000 0.00000 0.00000 2.27378 A6 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90863 -0.00000 0.00000 0.00000 0.00000 1.90864 A14 1.92468 -0.00000 0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 0.00000 0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 -0.00000 0.00000 0.00000 0.00000 1.92038 A19 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A20 1.87278 0.00000 0.00000 0.00000 0.00000 1.87278 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 0.00000 0.00000 -0.00000 -0.00000 1.89321 A23 1.87753 0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 0.00000 0.00000 0.00000 0.00000 1.89622 A25 1.94583 -0.00000 0.00000 -0.00000 -0.00000 1.94583 A26 1.90580 0.00000 0.00000 0.00000 0.00000 1.90580 A27 2.14683 -0.00000 0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 0.00000 0.00000 0.00000 0.00000 2.10647 A29 2.02988 0.00000 0.00000 0.00000 0.00000 2.02988 A30 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 -0.00000 0.00000 0.00000 0.00000 1.92005 A33 1.89954 0.00000 0.00000 0.00000 0.00000 1.89954 A34 1.89642 0.00000 0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A38 2.19141 -0.00000 0.00000 -0.00000 -0.00000 2.19141 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04281 0.00000 0.00000 -0.00000 -0.00000 2.04281 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 2.05652 -0.00000 0.00000 -0.00000 -0.00000 2.05652 A44 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A47 2.20524 0.00000 0.00000 -0.00000 -0.00000 2.20524 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A50 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A51 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 A52 2.12154 -0.00000 0.00000 0.00000 0.00000 2.12154 A53 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A54 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A55 2.14389 -0.00000 0.00000 -0.00000 -0.00000 2.14389 A56 2.21243 0.00000 0.00000 0.00000 0.00000 2.21243 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A59 2.25462 -0.00000 0.00000 -0.00000 -0.00000 2.25462 A60 2.06896 -0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A62 2.12941 0.00000 0.00000 0.00000 0.00000 2.12941 A63 2.12514 0.00000 0.00000 -0.00000 -0.00000 2.12514 A64 2.08552 -0.00000 0.00000 0.00000 0.00000 2.08553 A65 2.07252 -0.00000 0.00000 -0.00000 -0.00000 2.07252 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15824 0.00000 0.00000 -0.00000 -0.00000 2.15824 A69 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A70 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A71 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A72 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A73 2.07364 0.00000 0.00000 0.00000 0.00000 2.07364 A74 2.09917 -0.00000 0.00000 -0.00000 -0.00000 2.09917 A75 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A76 2.09886 -0.00000 0.00000 0.00000 0.00000 2.09886 A77 2.09329 -0.00000 0.00000 -0.00000 -0.00000 2.09329 A78 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A79 2.10002 0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A81 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A82 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A83 2.09588 -0.00000 0.00000 -0.00000 -0.00000 2.09588 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00702 -0.00000 0.00000 0.00000 0.00000 0.00703 D2 3.12438 -0.00000 0.00000 0.00000 0.00000 3.12438 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14061 0.00000 0.00000 0.00001 0.00001 3.14061 D5 -2.81044 -0.00000 0.00000 0.00000 0.00000 -2.81044 D6 -0.73040 -0.00000 0.00000 0.00000 0.00000 -0.73040 D7 1.39089 0.00000 0.00000 0.00000 0.00000 1.39089 D8 3.10531 0.00000 0.00000 -0.00000 -0.00000 3.10531 D9 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D10 -0.98487 -0.00000 0.00000 -0.00000 -0.00000 -0.98487 D11 1.10143 -0.00000 0.00000 -0.00000 -0.00000 1.10142 D12 -3.12233 -0.00000 0.00000 -0.00000 -0.00000 -3.12234 D13 2.11175 -0.00000 0.00000 -0.00001 -0.00001 2.11174 D14 -2.08515 -0.00000 0.00000 -0.00000 -0.00000 -2.08515 D15 -0.02572 -0.00000 0.00000 -0.00000 -0.00000 -0.02573 D16 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D17 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D18 -3.10565 0.00000 0.00000 0.00000 0.00000 -3.10565 D19 0.04334 -0.00000 0.00000 0.00000 0.00000 0.04334 D20 -0.00805 0.00000 0.00000 -0.00000 -0.00000 -0.00805 D21 -3.12406 0.00000 0.00000 -0.00000 -0.00000 -3.12406 D22 0.00504 -0.00000 0.00000 -0.00000 -0.00000 0.00504 D23 -3.13749 -0.00000 0.00000 -0.00001 -0.00001 -3.13749 D24 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D25 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D26 0.00782 -0.00000 0.00000 0.00000 0.00000 0.00782 D27 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13837 D30 -0.92382 -0.00000 0.00000 -0.00001 -0.00001 -0.92383 D31 1.24464 -0.00000 0.00000 -0.00001 -0.00001 1.24463 D32 -2.99029 -0.00000 0.00000 -0.00001 -0.00001 -2.99030 D33 -2.99435 -0.00000 0.00000 -0.00001 -0.00001 -2.99436 D34 -0.82589 -0.00000 0.00000 -0.00001 -0.00001 -0.82590 D35 1.22236 -0.00000 0.00000 -0.00001 -0.00001 1.22235 D36 1.17279 -0.00000 0.00000 -0.00001 -0.00001 1.17278 D37 -2.94194 -0.00000 0.00000 -0.00001 -0.00001 -2.94194 D38 -0.89368 -0.00000 0.00000 -0.00001 -0.00001 -0.89369 D39 1.16673 -0.00000 0.00000 -0.00000 -0.00000 1.16673 D40 -0.91777 -0.00000 0.00000 -0.00000 -0.00000 -0.91777 D41 -3.01880 -0.00000 0.00000 -0.00000 -0.00000 -3.01880 D42 -3.06523 0.00000 0.00000 -0.00000 -0.00000 -3.06523 D43 1.13345 0.00000 0.00000 -0.00000 -0.00000 1.13345 D44 -0.96757 0.00000 0.00000 -0.00000 -0.00000 -0.96757 D45 -0.95882 -0.00000 0.00000 -0.00000 -0.00000 -0.95882 D46 -3.04332 -0.00000 0.00000 -0.00000 -0.00000 -3.04332 D47 1.13884 -0.00000 0.00000 -0.00000 -0.00000 1.13883 D48 -3.09552 -0.00000 0.00000 -0.00000 -0.00000 -3.09552 D49 0.05007 -0.00000 0.00000 -0.00000 -0.00000 0.05007 D50 1.12704 -0.00000 0.00000 -0.00000 -0.00000 1.12704 D51 -2.01055 -0.00000 0.00000 -0.00000 -0.00000 -2.01055 D52 -0.98595 -0.00000 0.00000 -0.00000 -0.00000 -0.98595 D53 2.15964 0.00000 0.00000 -0.00000 -0.00000 2.15964 D54 1.12689 0.00000 0.00000 -0.00000 -0.00000 1.12689 D55 -0.97567 0.00000 0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06442 0.00000 0.00000 -0.00000 -0.00000 -3.06443 D57 -1.06918 -0.00000 0.00000 -0.00000 -0.00000 -1.06918 D58 3.11144 -0.00000 0.00000 -0.00000 -0.00000 3.11144 D59 1.02269 -0.00000 0.00000 -0.00000 -0.00000 1.02268 D60 -3.11721 -0.00000 0.00000 -0.00000 -0.00000 -3.11721 D61 1.06342 -0.00000 0.00000 -0.00000 -0.00000 1.06342 D62 -1.02534 -0.00000 0.00000 -0.00000 -0.00000 -1.02534 D63 1.91817 -0.00000 0.00000 -0.00003 -0.00003 1.91814 D64 -1.25072 -0.00000 0.00000 -0.00003 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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 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D86 3.13871 -0.00000 0.00000 -0.00001 -0.00001 3.13870 D87 -3.14025 0.00000 0.00000 0.00001 0.00001 -3.14024 D88 -0.00187 0.00000 0.00000 -0.00000 -0.00000 -0.00187 D89 -3.11781 0.00000 0.00000 -0.00004 -0.00004 -3.11786 D90 0.02404 -0.00000 0.00000 -0.00004 -0.00004 0.02399 D91 0.02272 -0.00000 0.00000 -0.00005 -0.00005 0.02268 D92 -3.11861 -0.00000 0.00000 -0.00005 -0.00005 -3.11866 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 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 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 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D101 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D102 0.00215 -0.00000 0.00000 -0.00001 -0.00001 0.00215 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.13970 0.00000 0.00000 -0.00001 -0.00001 -3.13970 D105 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D106 0.00074 0.00000 0.00000 0.00000 0.00000 0.00075 D107 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D108 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D109 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D111 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D112 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D113 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D114 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 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 0.000310 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-5.950997D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701741 2.561324 2 9 0 -3.564252 -1.135668 1.728418 3 9 0 -6.998793 -1.092821 -1.443580 4 8 0 -0.864749 0.296291 -1.249948 5 7 0 -2.135535 2.031956 0.742249 6 7 0 1.550928 -1.020037 0.227145 7 7 0 -1.833472 2.739988 -0.366236 8 7 0 -3.515275 3.729875 0.759065 9 7 0 8.659205 0.911927 -1.677972 10 6 0 -1.554882 -0.207048 -0.135179 11 6 0 -0.884126 -1.560253 0.255164 12 6 0 -1.433983 0.798785 1.032375 13 6 0 -3.029924 -0.450649 -0.476127 14 6 0 -0.801601 -2.504696 -0.945160 15 6 0 0.479668 -1.381910 0.865325 16 6 0 -3.962320 -0.898766 0.459999 17 6 0 -3.507811 -0.232449 -1.769785 18 6 0 2.650900 -0.965746 1.052945 19 6 0 -5.297006 -1.122095 0.166921 20 6 0 -4.838935 -0.442697 -2.115116 21 6 0 -3.139779 2.632598 1.396895 22 6 0 2.402113 -1.304592 2.359961 23 6 0 -5.712458 -0.884510 -1.134390 24 6 0 3.947701 -0.566699 0.488186 25 6 0 -2.690755 3.745947 -0.313007 26 6 0 5.110925 -0.519182 1.271029 27 6 0 4.033288 -0.222377 -0.868544 28 6 0 6.322952 -0.139958 0.719952 29 6 0 5.240457 0.158370 -1.431433 30 6 0 6.394718 0.201795 -0.638267 31 6 0 7.643032 0.593285 -1.211457 32 1 0 -1.525460 -2.012159 1.018090 33 1 0 -0.376794 1.029786 1.186578 34 1 0 -1.850144 0.392416 1.954145 35 1 0 -0.146592 -2.087123 -1.711242 36 1 0 -1.792574 -2.665227 -1.377409 37 1 0 -0.401441 -3.472642 -0.632667 38 1 0 -1.066351 1.250183 -1.305888 39 1 0 -2.801642 0.105040 -2.520011 40 1 0 -5.984063 -1.468860 0.929515 41 1 0 -5.197491 -0.270194 -3.123580 42 1 0 -3.552493 2.246626 2.318685 43 1 0 3.084736 -1.344330 3.196732 44 1 0 -2.712122 4.513931 -1.074132 45 1 0 5.076432 -0.781580 2.323151 46 1 0 3.134888 -0.257827 -1.474222 47 1 0 7.216275 -0.107094 1.334342 48 1 0 5.295629 0.422946 -2.482068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430787 0.000000 3 F 8.744296 4.675413 0.000000 4 O 4.596433 4.267141 6.292346 0.000000 5 N 5.057583 3.612147 6.180077 2.931941 0.000000 6 N 2.560016 5.332191 8.711736 3.122502 4.813523 7 N 5.914124 4.733275 6.521628 2.773270 1.349552 8 N 7.137790 4.961406 6.343890 4.780263 2.187897 9 N 9.346088 12.853367 15.787554 9.553424 11.119278 10 C 3.849722 2.893596 5.668569 1.404402 2.473898 11 C 2.830306 3.087689 6.363441 2.390083 3.835002 12 C 3.655489 2.960512 6.377745 2.405311 1.448123 13 C 5.008343 2.369553 4.135248 2.417581 2.906492 14 C 3.917833 4.080992 6.375500 2.818229 5.020751 15 C 1.747025 4.142325 7.832113 3.016322 4.302199 16 C 5.222230 1.350359 3.589072 3.734572 3.464959 17 C 6.249092 3.613367 3.610208 2.745100 3.649793 18 C 2.535378 6.254058 9.968218 4.388148 5.656210 19 C 6.530112 2.332573 2.343213 4.864591 4.502659 20 C 7.395734 4.108258 2.353425 4.133857 4.647237 21 C 5.939463 3.806562 6.069516 4.199984 1.340835 22 C 1.710515 6.002074 10.143412 5.125101 5.860017 23 C 7.489788 3.587972 1.339272 4.990784 4.982160 24 C 3.975909 7.634876 11.128084 5.188982 6.619918 25 C 7.055623 5.362889 6.576554 4.014010 2.087965 26 C 4.698509 8.709073 12.423504 6.536743 7.700591 27 C 4.972800 8.080899 11.081297 4.940167 6.762473 28 C 6.072992 9.988255 13.529882 7.465511 8.732909 29 C 6.289769 9.443627 12.303043 6.109460 7.914574 30 C 6.761450 10.323327 13.480011 7.285804 8.832923 31 C 8.185782 11.714750 14.740417 8.513051 10.075074 32 H 2.767356 2.330123 6.071439 3.302950 4.099164 33 H 3.259159 3.891358 7.434653 2.590902 2.072425 34 H 3.393801 2.307414 6.345002 3.353573 2.058697 35 H 4.382721 4.941349 6.929137 2.531641 5.190599 36 H 4.786389 3.889030 5.438893 3.106074 5.164698 37 H 3.829466 4.586888 7.060183 3.847149 5.932797 38 H 5.193303 4.597696 6.379850 0.976566 2.439095 39 H 6.457759 4.491112 4.495514 2.324047 3.846953 40 H 6.933423 2.569971 2.608191 5.837225 5.205953 41 H 8.351462 5.192149 2.596884 4.754372 5.442435 42 H 5.845070 3.433434 6.097829 4.874722 2.130494 43 H 2.445364 6.812380 11.102851 6.169525 6.683938 44 H 7.990080 6.363834 7.067370 4.607839 3.129200 45 H 4.429050 8.668362 12.652912 7.016158 7.901120 46 H 4.904638 7.477030 10.168069 4.044062 6.158994 47 H 6.771536 10.836652 14.517461 8.493776 9.611580 48 H 7.113905 9.932520 12.430962 6.283663 8.258773 6 7 8 9 10 6 N 0.000000 7 N 5.093531 0.000000 8 N 6.964985 2.252696 0.000000 9 N 7.608519 10.731204 12.731769 0.000000 10 C 3.230834 2.969179 4.488003 10.390375 0.000000 11 C 2.494415 4.447412 5.929782 10.046086 1.559951 12 C 3.586949 2.425691 3.605241 10.451374 1.545800 13 C 4.669368 3.409360 4.386119 11.829487 1.533406 14 C 3.018759 5.376488 7.009871 10.085494 2.550037 15 C 1.298392 4.884405 6.488544 8.867630 2.553567 16 C 5.519496 4.295951 4.659786 12.928744 2.574581 17 C 5.495350 3.689003 4.700548 12.221060 2.546864 18 C 1.376529 5.988000 7.756090 6.861727 4.435749 19 C 6.848960 5.214980 5.202577 14.223808 3.864204 20 C 6.830070 4.713902 5.236731 13.572983 3.841964 21 C 6.059108 2.196953 1.323571 12.313876 3.594820 22 C 2.313956 6.459951 7.932478 7.769752 4.805012 23 C 7.391138 5.364100 5.450259 14.493701 4.329297 24 C 2.453197 6.714624 8.615679 5.392295 5.549446 25 C 6.402987 1.322769 1.352565 11.777792 4.116794 26 C 3.743545 7.843946 9.629534 4.830628 6.819666 27 C 2.828234 6.591418 8.674688 4.831245 5.636107 28 C 4.877459 8.717864 10.572031 3.509214 7.924394 29 C 4.213330 7.605253 9.706533 3.509482 6.927514 30 C 5.069922 8.615076 10.611684 2.590980 7.975988 31 C 6.464218 9.753301 11.757082 1.162659 9.295189 32 H 3.327772 4.959248 6.082550 10.933730 2.142270 33 H 2.972944 2.730923 4.162129 9.479916 2.159789 34 H 4.067536 3.300840 3.916569 11.131423 2.193584 35 H 2.788833 5.287306 7.161557 9.302552 2.828770 36 H 4.057123 5.499136 6.959134 11.051066 2.764467 37 H 3.250584 6.381103 7.969262 10.119902 3.498861 38 H 3.788699 1.921182 4.050942 9.738547 1.932031 39 H 5.268542 3.538227 4.939741 11.520031 2.709102 40 H 7.580954 6.051510 5.757674 15.062949 4.726879 41 H 7.571710 5.289684 5.822829 13.981961 4.712020 42 H 6.410190 3.226026 2.152633 12.918214 4.004049 43 H 3.358003 7.318823 8.674671 7.741327 5.824182 44 H 7.105753 2.102383 2.149514 11.943456 4.950604 45 H 4.108440 8.208594 9.829395 5.631449 7.095618 46 H 2.446332 5.907549 8.069325 5.650480 4.877454 47 H 5.844271 9.638246 11.411374 3.492060 8.893969 48 H 4.841985 7.789064 9.953530 3.492752 7.268720 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901735 3.066680 0.000000 15 C 1.504672 2.906096 3.870914 2.485992 0.000000 16 C 3.155123 3.098674 1.395172 3.813611 4.486533 17 C 3.570323 3.635424 1.396258 3.628593 4.915797 18 C 3.672370 4.449748 5.905518 4.275577 2.218702 19 C 4.435458 4.400198 2.450309 4.832906 5.824538 20 C 4.744226 4.800175 2.441079 4.681955 6.168686 21 C 4.896072 2.530906 3.609250 6.110981 5.431320 22 C 3.910870 4.571905 6.187055 4.756876 2.436332 23 C 5.069544 5.082686 2.795985 5.174681 6.526001 24 C 4.938420 5.578817 7.044899 5.325991 3.582464 25 C 5.634047 3.474952 4.213437 6.560416 6.142879 26 C 6.168991 6.680555 8.326504 6.619043 4.728365 27 C 5.218581 5.877696 7.077786 5.347056 4.120562 28 C 7.360382 7.819775 9.434162 7.689203 5.975578 29 C 6.580942 7.143432 8.347617 6.620790 5.505694 30 C 7.542187 8.027203 9.448589 7.694562 6.305293 31 C 8.916340 9.352497 10.749070 8.998902 7.715452 32 H 1.094343 2.812468 2.633327 2.149632 2.107390 33 H 2.798789 1.093064 3.463434 4.149377 2.579342 34 H 2.762724 1.089948 2.829993 4.230682 3.124386 35 H 2.165248 4.184886 3.537960 1.091002 2.743760 36 H 2.170609 4.234976 2.692155 1.092994 3.440907 37 H 2.162975 4.699319 4.008226 1.093024 2.718731 38 H 3.220037 2.409644 2.727076 3.781446 3.745965 39 H 3.761870 3.869266 2.130343 3.645688 4.943533 40 H 5.145140 5.084882 3.426299 5.607608 6.464635 41 H 5.628969 5.707773 3.426356 5.390952 7.026906 42 H 5.086318 2.870353 3.919100 6.387108 5.615769 43 H 4.944826 5.449422 7.188715 5.797011 3.496177 44 H 6.481073 4.457950 5.010555 7.275153 6.979252 45 H 6.356976 6.822694 8.582451 6.942785 4.859618 46 H 4.565036 5.317333 6.248061 4.563362 3.713116 47 H 8.300168 8.702802 10.410592 8.673579 6.872191 48 H 7.043784 7.601331 8.608240 6.936093 6.136450 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640086 6.814342 0.000000 19 C 1.384615 2.782718 7.998669 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744980 4.286234 6.826298 4.501575 4.967775 22 C 6.654364 7.289136 1.372953 8.007445 8.555814 23 C 2.367544 2.385241 8.645044 1.386527 1.385664 24 C 7.917038 7.797103 1.469654 9.266946 9.165016 25 C 4.877271 4.314790 7.252527 5.542626 5.040537 26 C 9.117326 9.143926 2.509722 10.483683 10.510545 27 C 8.133405 7.594768 2.481072 9.430592 8.962076 28 C 10.316500 10.141560 3.778462 11.674496 11.520285 29 C 9.454425 8.763528 3.760529 10.734639 10.120418 30 C 10.473092 9.976421 4.270775 11.793957 11.348630 31 C 11.819652 11.195306 5.699077 13.125816 12.557442 32 H 2.736676 3.856077 4.305599 3.967526 4.822790 33 H 4.135605 4.487381 3.628627 5.466149 5.742830 34 H 2.891524 4.123830 4.787083 4.167586 5.117536 35 H 4.548215 3.839406 4.089521 5.566466 4.988520 36 H 3.347275 3.002400 5.342221 4.128833 3.842417 37 H 4.527540 4.630489 4.294485 5.489169 5.574009 38 H 4.015342 2.893808 4.928731 5.069054 4.213440 39 H 3.351904 1.084164 6.606271 3.866821 2.148143 40 H 2.152417 3.866103 8.650488 1.083440 3.410881 41 H 3.842238 2.165457 8.917645 3.400446 1.084121 42 H 3.676433 4.781569 7.099543 4.361387 5.342844 43 H 7.572927 8.328520 2.219766 8.915310 9.581922 44 H 5.763146 4.862631 7.956967 6.323498 5.493191 45 H 9.229523 9.525906 2.744184 10.600637 10.868650 46 H 7.383926 6.649319 2.668701 8.633490 8.001673 47 H 11.240650 11.165006 4.653936 12.608542 12.543504 48 H 9.803688 8.856492 4.628107 11.027612 10.178083 21 22 23 24 25 21 C 0.000000 22 C 6.865969 0.000000 23 C 5.039456 8.844955 0.000000 24 C 7.829024 2.537098 9.800633 0.000000 25 C 2.089242 7.654411 5.589856 7.956752 0.000000 26 C 8.833101 3.023293 11.093472 1.402923 9.031428 27 C 8.045867 3.775601 9.771829 1.402355 7.827449 28 C 9.883754 4.406696 12.200165 2.424385 9.869861 29 C 9.184204 4.956927 11.006461 2.425259 8.776429 30 C 10.047752 5.215310 12.165932 2.801316 9.757695 31 C 11.279686 6.619984 13.437222 4.229636 10.841293 32 H 4.931864 4.210357 4.841044 5.685565 6.023746 33 H 3.201145 3.814245 6.125417 4.662378 3.870491 34 H 2.644258 4.596326 5.107549 6.056727 4.134341 35 H 6.394955 4.866513 5.723451 4.890031 6.515560 36 H 6.130144 5.780542 4.312250 6.390228 6.560703 37 H 6.992251 4.638554 5.929338 5.349379 7.579655 38 H 3.676303 5.656462 5.115919 5.626764 3.139002 39 H 4.673867 7.271882 3.372240 7.419846 4.259033 40 H 5.013018 8.508885 2.162160 9.982414 6.291578 41 H 5.752831 9.428319 2.144633 9.837037 5.505673 42 H 1.081205 6.933267 5.137430 8.216960 3.149026 43 H 7.602628 1.080619 9.816347 2.947141 8.460820 44 H 3.135008 8.473701 6.176472 8.520967 1.081465 45 H 8.945428 2.725229 11.329842 2.165018 9.368938 46 H 7.481264 4.041489 8.876020 2.146418 7.163570 47 H 10.712502 5.065772 13.185263 3.407462 10.756808 48 H 9.543848 5.899328 11.167079 3.408624 8.917931 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136969 8.074131 7.515917 8.388941 33 H 5.702762 5.023968 6.817083 6.258343 7.061798 34 H 7.053662 6.554412 8.282883 7.860887 8.644922 35 H 6.244507 4.653903 7.180331 5.843016 7.012785 36 H 7.699223 6.337754 8.754294 7.578862 8.706198 37 H 6.537062 5.503334 7.625865 6.756723 7.725885 38 H 6.923142 5.325976 7.787061 6.401847 7.563887 39 H 8.796043 7.039234 9.685845 8.115615 9.387404 40 H 11.140794 10.253490 12.380328 11.584982 12.589013 41 H 11.208837 9.502355 12.145382 10.582901 11.865027 42 H 9.154348 8.590604 10.284753 9.784691 10.576952 43 H 2.914557 4.322615 4.250999 5.322138 5.296574 44 H 9.593335 8.244721 10.320367 9.074254 10.085585 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788793 0.000000 33 H 8.382047 3.255956 0.000000 34 H 10.009085 2.600692 1.779371 0.000000 35 H 8.253037 3.058782 4.262097 4.741863 0.000000 36 H 9.983792 2.497251 4.715038 4.522361 1.776206 37 H 9.032182 2.474152 4.856142 4.871243 1.774242 38 H 8.734632 4.031691 2.595467 3.460911 3.485380 39 H 10.537643 4.316171 4.524804 4.583231 3.536803 40 H 13.947542 4.492456 6.144167 4.647957 6.436763 41 H 13.010797 5.802731 6.595948 6.117767 5.550452 42 H 11.854756 4.892613 3.584332 2.543418 6.828020 43 H 6.630577 5.142605 4.653958 5.377113 5.922958 44 H 11.073371 6.955244 4.764855 5.186555 7.110680 45 H 4.579426 6.841235 5.857517 7.035047 6.727611 46 H 4.595302 5.568496 4.590175 6.084986 3.764387 47 H 2.674648 8.952499 7.679129 9.101298 8.210232 48 H 2.674653 8.044135 6.782595 8.410886 6.042548 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982832 4.816680 0.000000 39 H 3.161983 4.703493 2.407630 0.000000 40 H 4.931711 6.133614 6.047653 4.950171 0.000000 41 H 4.514284 6.281912 4.762548 2.499037 4.299195 42 H 6.394117 7.165866 4.506809 5.344451 4.652651 43 H 6.815841 5.598879 6.651060 8.332543 9.348738 44 H 7.244161 8.325833 3.662558 4.640787 7.107319 45 H 8.026550 6.781281 7.418339 9.290122 11.169115 46 H 5.484964 4.852718 4.466860 6.038852 9.507882 47 H 9.749718 8.557198 8.798575 10.735908 13.276567 48 H 7.810231 7.145103 6.522462 8.103598 11.935212 41 42 43 44 45 41 H 0.000000 42 H 6.217608 0.000000 43 H 10.473557 7.597285 0.000000 44 H 5.767595 4.166306 9.282406 0.000000 45 H 11.639668 9.144856 2.246483 10.012269 0.000000 46 H 8.494061 8.085759 4.795916 7.557597 4.296970 47 H 13.190954 11.066856 4.697751 11.212836 2.451857 48 H 10.535538 10.230460 6.345084 9.101787 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760241 0.0623322 0.0596373 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4209831285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2800. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1445 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2800. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2903 1148. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000470 -0.000002911 -0.000001972 2 9 0.000000318 -0.000002228 -0.000000687 3 9 -0.000000137 0.000001157 -0.000000181 4 8 -0.000000237 0.000001356 0.000000586 5 7 -0.000000073 -0.000000923 0.000002717 6 7 0.000000033 -0.000000219 -0.000001258 7 7 -0.000000310 0.000000244 0.000003561 8 7 -0.000000203 -0.000001058 0.000004891 9 7 -0.000000296 0.000002489 -0.000000020 10 6 -0.000000019 -0.000000039 0.000000092 11 6 0.000000100 -0.000000319 -0.000001527 12 6 0.000000052 -0.000001278 0.000001262 13 6 -0.000000038 0.000000324 -0.000000009 14 6 0.000000048 0.000001032 -0.000002607 15 6 0.000000253 -0.000000966 -0.000001563 16 6 0.000000101 -0.000000793 -0.000000460 17 6 -0.000000159 0.000001745 0.000000412 18 6 0.000000177 -0.000001008 -0.000001431 19 6 0.000000118 -0.000000555 -0.000000456 20 6 -0.000000288 0.000002066 0.000000258 21 6 0.000000112 -0.000002003 0.000003615 22 6 0.000000348 -0.000002607 -0.000001638 23 6 -0.000000086 0.000000891 -0.000000089 24 6 0.000000076 -0.000000311 -0.000001163 25 6 -0.000000212 0.000000158 0.000004593 26 6 0.000000242 -0.000001130 -0.000001161 27 6 -0.000000077 0.000001249 -0.000000705 28 6 0.000000153 -0.000000420 -0.000000935 29 6 -0.000000226 0.000001970 -0.000000410 30 6 -0.000000125 0.000001139 -0.000000525 31 6 -0.000000209 0.000001864 -0.000000275 32 1 0.000000280 -0.000001295 -0.000002005 33 1 0.000000054 -0.000001398 0.000001329 34 1 0.000000259 -0.000002370 0.000000804 35 1 -0.000000096 0.000001917 -0.000002262 36 1 -0.000000009 0.000001430 -0.000002691 37 1 0.000000147 0.000000677 -0.000003806 38 1 -0.000000250 0.000001386 0.000001645 39 1 -0.000000361 0.000002654 0.000000594 40 1 0.000000217 -0.000001473 -0.000000764 41 1 -0.000000409 0.000003197 0.000000498 42 1 0.000000184 -0.000002882 0.000003127 43 1 0.000000505 -0.000003471 -0.000001812 44 1 -0.000000462 0.000001055 0.000005604 45 1 0.000000426 -0.000002332 -0.000001473 46 1 -0.000000198 0.000001877 -0.000000589 47 1 0.000000178 -0.000001065 -0.000001002 48 1 -0.000000371 0.000003176 -0.000000111 ------------------------------------------------------------------- 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 0.000000134 RMS 0.000000037 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 73 DE= 8.87D-11 DEPred=-5.95D-12 R=-1.49D+01 Trust test=-1.49D+01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00191 0.00258 0.00388 0.00468 Eigenvalues --- 0.00564 0.01005 0.01240 0.01428 0.01520 Eigenvalues --- 0.01813 0.01928 0.01963 0.02064 0.02074 Eigenvalues --- 0.02137 0.02157 0.02167 0.02172 0.02197 Eigenvalues --- 0.02202 0.02208 0.02219 0.02228 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02294 0.02484 Eigenvalues --- 0.02523 0.02711 0.02919 0.03912 0.04736 Eigenvalues --- 0.04876 0.04967 0.05534 0.05611 0.05698 Eigenvalues --- 0.05773 0.05915 0.06449 0.06685 0.07235 Eigenvalues --- 0.07471 0.08174 0.08898 0.09329 0.12324 Eigenvalues --- 0.13592 0.14508 0.15173 0.15970 0.15991 Eigenvalues --- 0.15997 0.16003 0.16005 0.16022 0.16028 Eigenvalues --- 0.16050 0.16126 0.16639 0.16805 0.17274 Eigenvalues --- 0.17941 0.18706 0.19732 0.21177 0.21934 Eigenvalues --- 0.22517 0.22795 0.23291 0.23743 0.24131 Eigenvalues --- 0.24370 0.24580 0.24832 0.24990 0.25062 Eigenvalues --- 0.25230 0.25793 0.25899 0.26752 0.27769 Eigenvalues --- 0.28350 0.28945 0.29411 0.30768 0.31863 Eigenvalues --- 0.32041 0.32874 0.33706 0.34451 0.34486 Eigenvalues --- 0.34547 0.34616 0.34788 0.35176 0.35360 Eigenvalues --- 0.35413 0.35452 0.35459 0.35522 0.35584 Eigenvalues --- 0.35640 0.35687 0.35896 0.36068 0.36246 Eigenvalues --- 0.37330 0.41358 0.41963 0.42661 0.42988 Eigenvalues --- 0.43291 0.44238 0.45110 0.46387 0.46429 Eigenvalues --- 0.46730 0.46893 0.47607 0.47708 0.48210 Eigenvalues --- 0.48847 0.49640 0.50629 0.52081 0.53282 Eigenvalues --- 0.53695 0.55058 0.56601 0.57530 0.61444 Eigenvalues --- 0.63220 0.65839 1.27518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.47002941D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21475 0.78525 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 0.00000 -0.00000 0.00000 3.23241 R3 2.55181 0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 -0.00000 0.00000 -0.00000 0.00000 2.65393 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 -0.00000 -0.00000 0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 -0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 -0.00000 0.00000 2.50119 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 2.06801 -0.00000 -0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 -0.00000 -0.00000 0.00000 0.00000 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 2.04207 0.00000 0.00000 -0.00000 0.00000 2.04207 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 0.00000 0.00000 -0.00000 0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 -0.00000 0.00000 -0.00000 0.00000 2.64785 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69914 0.00000 0.00000 0.00000 0.00000 2.69914 A1 1.56373 0.00000 0.00000 -0.00000 0.00000 1.56373 A2 1.86931 0.00000 -0.00000 0.00000 0.00000 1.86931 A3 2.09774 -0.00000 0.00000 -0.00000 0.00000 2.09774 A4 1.91096 0.00000 -0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 -0.00000 -0.00000 0.00000 -0.00000 2.27378 A6 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A7 1.79351 0.00000 0.00000 -0.00000 0.00000 1.79351 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 1.90864 0.00000 -0.00000 -0.00000 -0.00000 1.90864 A14 1.92468 -0.00000 0.00000 -0.00000 0.00000 1.92468 A15 1.94170 -0.00000 -0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 0.00000 0.00000 -0.00000 0.00000 1.96967 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92038 0.00000 -0.00000 0.00000 -0.00000 1.92038 A19 1.90047 0.00000 -0.00000 0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 -0.00000 0.00000 -0.00000 1.87278 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 0.00000 0.00000 -0.00000 0.00000 1.89321 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89622 -0.00000 -0.00000 0.00000 -0.00000 1.89622 A25 1.94583 0.00000 0.00000 -0.00000 0.00000 1.94583 A26 1.90580 -0.00000 -0.00000 0.00000 0.00000 1.90580 A27 2.14683 0.00000 0.00000 -0.00000 0.00000 2.14683 A28 2.10647 -0.00000 -0.00000 0.00000 -0.00000 2.10647 A29 2.02988 -0.00000 -0.00000 0.00000 -0.00000 2.02988 A30 1.92527 0.00000 -0.00000 0.00000 -0.00000 1.92527 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92005 0.00000 -0.00000 0.00000 0.00000 1.92005 A33 1.89954 -0.00000 -0.00000 0.00000 -0.00000 1.89954 A34 1.89642 -0.00000 0.00000 -0.00000 0.00000 1.89642 A35 1.89118 -0.00000 -0.00000 0.00000 -0.00000 1.89118 A36 1.98258 0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10891 -0.00000 -0.00000 0.00000 -0.00000 2.10891 A38 2.19141 0.00000 0.00000 -0.00000 0.00000 2.19141 A39 2.08243 -0.00000 -0.00000 0.00000 -0.00000 2.08243 A40 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 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 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 A44 2.09267 -0.00000 -0.00000 0.00000 -0.00000 2.09267 A45 2.00047 -0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07748 -0.00000 -0.00000 -0.00000 -0.00000 2.07748 A47 2.20524 0.00000 0.00000 0.00000 0.00000 2.20524 A48 2.04862 0.00000 -0.00000 -0.00000 -0.00000 2.04862 A49 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11054 A50 2.12402 -0.00000 -0.00000 0.00000 0.00000 2.12402 A51 2.06654 -0.00000 -0.00000 0.00000 -0.00000 2.06654 A52 2.12154 -0.00000 -0.00000 -0.00000 -0.00000 2.12154 A53 2.09510 0.00000 0.00000 -0.00000 0.00000 2.09510 A54 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A55 2.14389 0.00000 0.00000 -0.00000 0.00000 2.14389 A56 2.21243 0.00000 -0.00000 0.00000 -0.00000 2.21243 A57 1.92232 -0.00000 -0.00000 0.00000 -0.00000 1.92232 A58 2.10624 -0.00000 0.00000 -0.00000 0.00000 2.10624 A59 2.25462 0.00000 0.00000 -0.00000 0.00000 2.25462 A60 2.06896 -0.00000 -0.00000 0.00000 0.00000 2.06896 A61 2.08481 0.00000 0.00000 -0.00000 0.00000 2.08481 A62 2.12941 -0.00000 -0.00000 0.00000 -0.00000 2.12941 A63 2.12514 0.00000 0.00000 0.00000 0.00000 2.12514 A64 2.08553 -0.00000 -0.00000 0.00000 -0.00000 2.08552 A65 2.07252 -0.00000 0.00000 -0.00000 0.00000 2.07252 A66 2.00197 -0.00000 -0.00000 0.00000 -0.00000 2.00197 A67 2.12297 0.00000 0.00000 -0.00000 0.00000 2.12297 A68 2.15824 0.00000 0.00000 0.00000 0.00000 2.15824 A69 2.10955 -0.00000 -0.00000 0.00000 -0.00000 2.10955 A70 2.10203 0.00000 0.00000 -0.00000 0.00000 2.10203 A71 2.07160 -0.00000 -0.00000 0.00000 -0.00000 2.07160 A72 2.11038 0.00000 -0.00000 0.00000 0.00000 2.11038 A73 2.07364 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.605165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701763 2.561326 2 9 0 -3.564250 -1.135649 1.728428 3 9 0 -6.998798 -1.092815 -1.443564 4 8 0 -0.864747 0.296272 -1.249957 5 7 0 -2.135519 2.031958 0.742229 6 7 0 1.550924 -1.020043 0.227151 7 7 0 -1.833458 2.739979 -0.366263 8 7 0 -3.515250 3.729884 0.759037 9 7 0 8.659186 0.911977 -1.677962 10 6 0 -1.554880 -0.207056 -0.135182 11 6 0 -0.884129 -1.560261 0.255169 12 6 0 -1.433972 0.798785 1.032363 13 6 0 -3.029923 -0.450652 -0.476126 14 6 0 -0.801608 -2.504712 -0.945150 15 6 0 0.479666 -1.381920 0.865329 16 6 0 -3.962320 -0.898757 0.460007 17 6 0 -3.507812 -0.232463 -1.769784 18 6 0 2.650897 -0.965757 1.052950 19 6 0 -5.297008 -1.122082 0.166934 20 6 0 -4.838938 -0.442708 -2.115111 21 6 0 -3.139758 2.632610 1.396874 22 6 0 2.402112 -1.304611 2.359964 23 6 0 -5.712461 -0.884507 -1.134379 24 6 0 3.947695 -0.566701 0.488192 25 6 0 -2.690734 3.745942 -0.313039 26 6 0 5.110931 -0.519232 1.271021 27 6 0 4.033268 -0.222320 -0.868525 28 6 0 6.322954 -0.139995 0.719945 29 6 0 5.240434 0.158441 -1.431412 30 6 0 6.394705 0.201818 -0.638259 31 6 0 7.643016 0.593322 -1.211448 32 1 0 -1.525466 -2.012160 1.018097 33 1 0 -0.376782 1.029782 1.186562 34 1 0 -1.850133 0.392425 1.954138 35 1 0 -0.146596 -2.087145 -1.711233 36 1 0 -1.792581 -2.665242 -1.377398 37 1 0 -0.401451 -3.472658 -0.632650 38 1 0 -1.066346 1.250163 -1.305904 39 1 0 -2.801643 0.105015 -2.520015 40 1 0 -5.984064 -1.468836 0.929532 41 1 0 -5.197495 -0.270212 -3.123576 42 1 0 -3.552470 2.246649 2.318670 43 1 0 3.084735 -1.344351 3.196735 44 1 0 -2.712101 4.513921 -1.074170 45 1 0 5.076450 -0.781681 2.323131 46 1 0 3.134859 -0.257734 -1.474191 47 1 0 7.216287 -0.107169 1.334324 48 1 0 5.295595 0.423063 -2.482036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430789 0.000000 3 F 8.744295 4.675413 0.000000 4 O 4.596442 4.267140 6.292346 0.000000 5 N 5.057599 3.612145 6.180079 2.931940 0.000000 6 N 2.560016 5.332186 8.711735 3.122499 4.813510 7 N 5.914140 4.733272 6.521627 2.773269 1.349552 8 N 7.137806 4.961404 6.343893 4.780263 2.187897 9 N 9.346089 12.853351 15.787545 9.553407 11.119233 10 C 3.849729 2.893595 5.668569 1.404402 2.473899 11 C 2.830306 3.087691 6.363440 2.390083 3.835002 12 C 3.655503 2.960511 6.377746 2.405311 1.448123 13 C 5.008346 2.369553 4.135248 2.417581 2.906493 14 C 3.917826 4.080997 6.375503 2.818227 5.020751 15 C 1.747025 4.142323 7.832112 3.016324 4.302198 16 C 5.222232 1.350359 3.589072 3.734572 3.464958 17 C 6.249096 3.613366 3.610208 2.745100 3.649795 18 C 2.535378 6.254053 9.968216 4.388149 5.656202 19 C 6.530112 2.332573 2.343213 4.864590 4.502659 20 C 7.395735 4.108258 2.353425 4.133856 4.647239 21 C 5.939478 3.806560 6.069520 4.199984 1.340835 22 C 1.710515 6.002072 10.143411 5.125108 5.860022 23 C 7.489788 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634868 11.128081 5.188978 6.619899 25 C 7.055640 5.362886 6.576554 4.014009 2.087965 26 C 4.698511 8.709073 12.423506 6.536751 7.700600 27 C 4.972799 8.080879 11.081286 4.940140 6.762413 28 C 6.072993 9.988251 13.529882 7.465514 8.732906 29 C 6.289768 9.443607 12.303031 6.109432 7.914510 30 C 6.761451 10.323314 13.480004 7.285791 8.832887 31 C 8.185782 11.714735 14.740409 8.513035 10.075033 32 H 2.767354 2.330124 6.071436 3.302950 4.099166 33 H 3.259177 3.891357 7.434653 2.590902 2.072425 34 H 3.393813 2.307412 6.345003 3.353574 2.058697 35 H 4.382715 4.941353 6.929142 2.531639 5.190598 36 H 4.786383 3.889038 5.438897 3.106071 5.164698 37 H 3.829453 4.586894 7.060185 3.847147 5.932797 38 H 5.193316 4.597695 6.379850 0.976566 2.439095 39 H 6.457764 4.491112 4.495514 2.324046 3.846956 40 H 6.933421 2.569971 2.608191 5.837224 5.205953 41 H 8.351464 5.192148 2.596884 4.754372 5.442438 42 H 5.845083 3.433433 6.097835 4.874723 2.130494 43 H 2.445364 6.812377 11.102850 6.169532 6.683944 44 H 7.990097 6.363831 7.067369 4.607839 3.129200 45 H 4.429053 8.668371 12.652921 7.016179 7.901159 46 H 4.904635 7.477002 10.168053 4.044015 6.158904 47 H 6.771538 10.836653 14.517465 8.493785 9.611593 48 H 7.113903 9.932494 12.430945 6.283622 8.258685 6 7 8 9 10 6 N 0.000000 7 N 5.093520 0.000000 8 N 6.964972 2.252696 0.000000 9 N 7.608517 10.731156 12.731711 0.000000 10 C 3.230829 2.969178 4.488003 10.390358 0.000000 11 C 2.494415 4.447411 5.929782 10.046084 1.559951 12 C 3.586936 2.425691 3.605241 10.451340 1.545800 13 C 4.669365 3.409359 4.386121 11.829473 1.533406 14 C 3.018764 5.376486 7.009871 10.085504 2.550037 15 C 1.298392 4.884405 6.488543 8.867629 2.553567 16 C 5.519492 4.295949 4.659786 12.928730 2.574581 17 C 5.495348 3.689003 4.700552 12.221048 2.546864 18 C 1.376529 5.987995 7.756082 6.861727 4.435746 19 C 6.848957 5.214978 5.202578 14.223796 3.864203 20 C 6.830069 4.713902 5.236735 13.572973 3.841964 21 C 6.059094 2.196953 1.323571 12.313824 3.594821 22 C 2.313956 6.459960 7.932483 7.769754 4.805015 23 C 7.391136 5.364099 5.450262 14.493690 4.329297 24 C 2.453196 6.714608 8.615658 5.392295 5.549439 25 C 6.402975 1.322769 1.352565 11.777736 4.116794 26 C 3.743545 7.843959 9.629544 4.830628 6.819670 27 C 2.828232 6.591354 8.674618 4.831245 5.636082 28 C 4.877458 8.717864 10.572027 3.509213 7.924393 29 C 4.213328 7.605184 9.706456 3.509482 6.927488 30 C 5.069920 8.615040 10.611640 2.590980 7.975974 31 C 6.464216 9.753257 11.757029 1.162659 9.295173 32 H 3.327773 4.959248 6.082551 10.933730 2.142270 33 H 2.972928 2.730924 4.162129 9.479878 2.159789 34 H 4.067523 3.300840 3.916569 11.131391 2.193584 35 H 2.788838 5.287303 7.161557 9.302561 2.828770 36 H 4.057127 5.499134 6.959136 11.051075 2.764467 37 H 3.250592 6.381102 7.969263 10.119923 3.498861 38 H 3.788693 1.921181 4.050942 9.738520 1.932031 39 H 5.268541 3.538229 4.939746 11.520019 2.709102 40 H 7.580951 6.051508 5.757674 15.062937 4.726879 41 H 7.571709 5.289685 5.822834 13.981952 4.712020 42 H 6.410176 3.226026 2.152633 12.918163 4.004051 43 H 3.358003 7.318833 8.674678 7.741329 5.824186 44 H 7.105742 2.102383 2.149514 11.943397 4.950603 45 H 4.108440 8.208639 9.829441 5.631448 7.095635 46 H 2.446330 5.907450 8.069223 5.650480 4.877414 47 H 5.844271 9.638263 11.411390 3.492060 8.893975 48 H 4.841983 7.788965 9.953422 3.492752 7.268684 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901735 3.066681 0.000000 15 C 1.504672 2.906095 3.870914 2.485992 0.000000 16 C 3.155123 3.098674 1.395172 3.813615 4.486531 17 C 3.570322 3.635425 1.396258 3.628592 4.915796 18 C 3.672370 4.449740 5.905517 4.275579 2.218702 19 C 4.435458 4.400198 2.450309 4.832910 5.824537 20 C 4.744224 4.800176 2.441079 4.681955 6.168686 21 C 4.896072 2.530906 3.609252 6.110982 5.431318 22 C 3.910870 4.571908 6.187056 4.756873 2.436332 23 C 5.069544 5.082687 2.795985 5.174684 6.526000 24 C 4.938419 5.578801 7.044894 5.325996 3.582464 25 C 5.634046 3.474952 4.213437 6.560415 6.142879 26 C 6.168991 6.680561 8.326508 6.619038 4.728365 27 C 5.218579 5.877648 7.077767 5.347075 4.120560 28 C 7.360382 7.819771 9.434162 7.689200 5.975578 29 C 6.580939 7.143383 8.347597 6.620808 5.505692 30 C 7.542186 8.027175 9.448578 7.694570 6.305292 31 C 8.916338 9.352466 10.749057 8.998911 7.715451 32 H 1.094343 2.812470 2.633325 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149375 2.579341 34 H 2.762724 1.089948 2.829994 4.230683 3.124383 35 H 2.165248 4.184884 3.537962 1.091002 2.743760 36 H 2.170609 4.234977 2.692158 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718730 38 H 3.220037 2.409644 2.727076 3.781444 3.745967 39 H 3.761868 3.869267 2.130343 3.645685 4.943533 40 H 5.145140 5.084882 3.426299 5.607614 6.464633 41 H 5.628967 5.707774 3.426356 5.390951 7.026906 42 H 5.086319 2.870353 3.919103 6.387111 5.615766 43 H 4.944826 5.449427 7.188717 5.797008 3.496177 44 H 6.481073 4.457951 5.010554 7.275152 6.979253 45 H 6.356977 6.822723 8.582465 6.942770 4.859619 46 H 4.565033 5.317261 6.248031 4.563394 3.713113 47 H 8.300168 8.702811 10.410597 8.673571 6.872191 48 H 7.043781 7.601265 8.608211 6.936120 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640083 6.814342 0.000000 19 C 1.384615 2.782718 7.998666 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744981 4.286238 6.826288 4.501577 4.967780 22 C 6.654363 7.289138 1.372954 8.007443 8.555815 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917032 7.797100 1.469654 9.266941 9.165014 25 C 4.877270 4.314792 7.252521 5.542625 5.040539 26 C 9.117328 9.143931 2.509723 10.483684 10.510549 27 C 8.133387 7.594752 2.481071 9.430578 8.962064 28 C 10.316498 10.141561 3.778462 11.674495 11.520287 29 C 9.454407 8.763510 3.760529 10.734623 10.120403 30 C 10.473081 9.976412 4.270775 11.793948 11.348623 31 C 11.819639 11.195295 5.699077 13.125805 12.557433 32 H 2.736674 3.856074 4.305599 3.967524 4.822786 33 H 4.135605 4.487382 3.628617 5.466149 5.742831 34 H 2.891524 4.123831 4.787073 4.167586 5.117537 35 H 4.548219 3.839407 4.089522 5.566471 4.988523 36 H 3.347281 3.002399 5.342222 4.128839 3.842417 37 H 4.527543 4.630488 4.294489 5.489173 5.574009 38 H 4.015341 2.893808 4.928731 5.069053 4.213440 39 H 3.351904 1.084164 6.606272 3.866821 2.148143 40 H 2.152417 3.866103 8.650485 1.083440 3.410881 41 H 3.842238 2.165457 8.917646 3.400446 1.084121 42 H 3.676436 4.781574 7.099532 4.361390 5.342850 43 H 7.572926 8.328523 2.219766 8.915308 9.581923 44 H 5.763144 4.862632 7.956962 6.323496 5.493192 45 H 9.229534 9.525920 2.744185 10.600646 10.868662 46 H 7.383900 6.649293 2.668700 8.633468 8.001652 47 H 11.240653 11.165012 4.653936 12.608544 12.543509 48 H 9.803663 8.856466 4.628107 11.027590 10.178062 21 22 23 24 25 21 C 0.000000 22 C 6.865973 0.000000 23 C 5.039460 8.844954 0.000000 24 C 7.829003 2.537099 9.800630 0.000000 25 C 2.089243 7.654419 5.589856 7.956734 0.000000 26 C 8.833109 3.023296 11.093475 1.402923 9.031442 27 C 8.045804 3.775601 9.771817 1.402355 7.827380 28 C 9.883749 4.406699 12.200165 2.424385 9.869860 29 C 9.184135 4.956927 11.006447 2.425259 8.776352 30 C 10.047711 5.215311 12.165924 2.801316 9.757653 31 C 11.279639 6.619986 13.437212 4.229636 10.841243 32 H 4.931866 4.210357 4.841041 5.685565 6.023746 33 H 3.201145 3.814252 6.125417 4.662358 3.870492 34 H 2.644258 4.596327 5.107549 6.056710 4.134341 35 H 6.394954 4.866510 5.723456 4.890035 6.515558 36 H 6.130147 5.780540 4.312254 6.390232 6.560703 37 H 6.992252 4.638549 5.929340 5.349388 7.579654 38 H 3.676304 5.656471 5.115918 5.626756 3.139002 39 H 4.673872 7.271885 3.372240 7.419844 4.259037 40 H 5.013019 8.508882 2.162160 9.982409 6.291576 41 H 5.752837 9.428320 2.144633 9.837036 5.505675 42 H 1.081205 6.933268 5.137435 8.216938 3.149026 43 H 7.602633 1.080619 9.816346 2.947142 8.460830 44 H 3.135009 8.473710 6.176472 8.520949 1.081465 45 H 8.945468 2.725233 11.329852 2.165018 9.368987 46 H 7.481171 4.041487 8.876001 2.146418 7.163466 47 H 10.712514 5.065775 13.185266 3.407462 10.756827 48 H 9.543752 5.899327 11.167059 3.408624 8.917820 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136970 8.074131 7.515917 8.388941 33 H 5.702769 5.023910 6.817079 6.258285 7.061765 34 H 7.053665 6.554368 8.282877 7.860842 8.644895 35 H 6.244501 4.653923 7.180327 5.843035 7.012792 36 H 7.699218 6.337770 8.754292 7.578878 8.706205 37 H 6.537052 5.503369 7.625863 6.756757 7.725901 38 H 6.923154 5.325934 7.787064 6.401803 7.563866 39 H 8.796049 7.039218 9.685848 8.115597 9.387396 40 H 11.140794 10.253476 12.380325 11.584967 12.589003 41 H 11.208842 9.502344 12.145384 10.582888 11.865021 42 H 9.154353 8.590543 10.284745 9.784625 10.576911 43 H 2.914561 4.322615 4.251003 5.322139 5.296577 44 H 9.593351 8.244650 10.320368 9.074174 10.085542 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788793 0.000000 33 H 8.382011 3.255959 0.000000 34 H 10.009055 2.600695 1.779371 0.000000 35 H 8.253045 3.058782 4.262093 4.741862 0.000000 36 H 9.983800 2.497251 4.715037 4.522363 1.776206 37 H 9.032201 2.474152 4.856141 4.871244 1.774243 38 H 8.734606 4.031691 2.595468 3.460912 3.485378 39 H 10.537633 4.316167 4.524805 4.583232 3.536803 40 H 13.947531 4.492454 6.144166 4.647956 6.436768 41 H 13.010790 5.802726 6.595949 6.117768 5.550454 42 H 11.854709 4.892616 3.584331 2.543418 6.828021 43 H 6.630579 5.142605 4.653966 5.377115 5.922955 44 H 11.073318 6.955244 4.764855 5.186556 7.110678 45 H 4.579426 6.841234 5.857552 7.035072 6.727596 46 H 4.595303 5.568496 4.590090 6.084924 3.764424 47 H 2.674648 8.952498 7.679139 9.101304 8.210223 48 H 2.674653 8.044135 6.782519 8.410826 6.042576 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982829 4.816679 0.000000 39 H 3.161978 4.703490 2.407631 0.000000 40 H 4.931719 6.133619 6.047652 4.950171 0.000000 41 H 4.514282 6.281911 4.762548 2.499037 4.299195 42 H 6.394122 7.165869 4.506810 5.344456 4.652654 43 H 6.815838 5.598873 6.651070 8.332547 9.348734 44 H 7.244159 8.325832 3.662557 4.640790 7.107317 45 H 8.026537 6.781254 7.418371 9.290137 11.169122 46 H 5.484991 4.852774 4.466789 6.038824 9.507861 47 H 9.749711 8.557186 8.798588 10.735915 13.276568 48 H 7.810255 7.145152 6.522397 8.103571 11.935191 41 42 43 44 45 41 H 0.000000 42 H 6.217615 0.000000 43 H 10.473559 7.597286 0.000000 44 H 5.767597 4.166306 9.282418 0.000000 45 H 11.639680 9.144892 2.246489 10.012321 0.000000 46 H 8.494042 8.085672 4.795915 7.557489 4.296970 47 H 13.190960 11.066865 4.697756 11.212858 2.451857 48 H 10.535518 10.230371 6.345084 9.101669 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760236 0.0623324 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4216174277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3500. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1600 760. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1628 992. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000454 -0.000002900 -0.000001963 2 9 0.000000299 -0.000002230 -0.000000706 3 9 -0.000000129 0.000001158 -0.000000178 4 8 -0.000000203 0.000001329 0.000000560 5 7 -0.000000103 -0.000000970 0.000002797 6 7 0.000000066 -0.000000183 -0.000001290 7 7 -0.000000200 0.000000242 0.000003470 8 7 -0.000000185 -0.000001148 0.000004940 9 7 -0.000000272 0.000002474 -0.000000047 10 6 -0.000000019 0.000000012 0.000000123 11 6 0.000000119 -0.000000363 -0.000001549 12 6 0.000000085 -0.000001296 0.000001249 13 6 -0.000000063 0.000000325 -0.000000045 14 6 0.000000051 0.000001001 -0.000002656 15 6 0.000000202 -0.000000982 -0.000001519 16 6 0.000000108 -0.000000808 -0.000000402 17 6 -0.000000189 0.000001757 0.000000382 18 6 0.000000187 -0.000001046 -0.000001379 19 6 0.000000138 -0.000000569 -0.000000409 20 6 -0.000000262 0.000002076 0.000000253 21 6 0.000000039 -0.000001885 0.000003542 22 6 0.000000404 -0.000002566 -0.000001669 23 6 -0.000000127 0.000000891 -0.000000134 24 6 0.000000118 -0.000000305 -0.000001082 25 6 -0.000000282 0.000000181 0.000004687 26 6 0.000000214 -0.000001127 -0.000001156 27 6 -0.000000087 0.000001249 -0.000000759 28 6 0.000000120 -0.000000406 -0.000000903 29 6 -0.000000211 0.000001948 -0.000000423 30 6 -0.000000085 0.000001154 -0.000000575 31 6 -0.000000276 0.000001855 -0.000000218 32 1 0.000000286 -0.000001278 -0.000001993 33 1 0.000000068 -0.000001399 0.000001331 34 1 0.000000262 -0.000002356 0.000000774 35 1 -0.000000104 0.000001915 -0.000002250 36 1 0.000000001 0.000001435 -0.000002683 37 1 0.000000138 0.000000679 -0.000003801 38 1 -0.000000262 0.000001406 0.000001670 39 1 -0.000000357 0.000002664 0.000000607 40 1 0.000000211 -0.000001483 -0.000000759 41 1 -0.000000421 0.000003199 0.000000493 42 1 0.000000189 -0.000002880 0.000003109 43 1 0.000000525 -0.000003468 -0.000001835 44 1 -0.000000451 0.000001049 0.000005599 45 1 0.000000382 -0.000002317 -0.000001479 46 1 -0.000000182 0.000001860 -0.000000605 47 1 0.000000182 -0.000001053 -0.000000993 48 1 -0.000000375 0.000003158 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005599 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 0.000000084 RMS 0.000000020 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 74 DE= -7.96D-11 DEPred=-1.61D-11 R= 4.96D+00 Trust test= 4.96D+00 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00197 0.00295 0.00373 0.00482 Eigenvalues --- 0.00562 0.01001 0.01246 0.01428 0.01518 Eigenvalues --- 0.01812 0.01927 0.01962 0.02064 0.02074 Eigenvalues --- 0.02137 0.02157 0.02169 0.02170 0.02197 Eigenvalues --- 0.02201 0.02208 0.02218 0.02229 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02294 0.02484 Eigenvalues --- 0.02522 0.02710 0.02922 0.03895 0.04723 Eigenvalues --- 0.04852 0.04961 0.05527 0.05613 0.05700 Eigenvalues --- 0.05766 0.05908 0.06445 0.06698 0.07264 Eigenvalues --- 0.07497 0.08164 0.08958 0.09323 0.12298 Eigenvalues --- 0.13502 0.14689 0.15115 0.15954 0.15980 Eigenvalues --- 0.15998 0.16003 0.16005 0.16019 0.16028 Eigenvalues --- 0.16033 0.16122 0.16615 0.16807 0.17225 Eigenvalues --- 0.17893 0.18651 0.19924 0.21109 0.21953 Eigenvalues --- 0.22520 0.22808 0.23216 0.23703 0.24092 Eigenvalues --- 0.24375 0.24568 0.24840 0.24990 0.25051 Eigenvalues --- 0.25231 0.25801 0.25918 0.26714 0.27730 Eigenvalues --- 0.28336 0.28583 0.29393 0.30677 0.31778 Eigenvalues --- 0.31935 0.32917 0.33748 0.34450 0.34482 Eigenvalues --- 0.34548 0.34591 0.34786 0.35180 0.35331 Eigenvalues --- 0.35410 0.35436 0.35461 0.35522 0.35574 Eigenvalues --- 0.35615 0.35680 0.35885 0.36084 0.36264 Eigenvalues --- 0.37338 0.41309 0.41959 0.42701 0.42928 Eigenvalues --- 0.43284 0.44397 0.45181 0.46308 0.46428 Eigenvalues --- 0.46665 0.46920 0.47596 0.47706 0.48177 Eigenvalues --- 0.48843 0.49640 0.50336 0.52064 0.53309 Eigenvalues --- 0.53680 0.55030 0.56679 0.57586 0.61628 Eigenvalues --- 0.63174 0.66107 1.27432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-7.00092436D-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: 0.56884 0.43116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 0.00000 -0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 0.00000 -0.00000 0.00000 0.00000 2.65393 R6 1.84544 0.00000 -0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 -0.00000 -0.00000 2.61654 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 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.272037D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701783 2.561318 2 9 0 -3.564247 -1.135645 1.728430 3 9 0 -6.998803 -1.092803 -1.443552 4 8 0 -0.864749 0.296266 -1.249964 5 7 0 -2.135510 2.031956 0.742228 6 7 0 1.550922 -1.020046 0.227147 7 7 0 -1.833453 2.739975 -0.366267 8 7 0 -3.515236 3.729886 0.759042 9 7 0 8.659182 0.911995 -1.677951 10 6 0 -1.554879 -0.207059 -0.135187 11 6 0 -0.884131 -1.560266 0.255163 12 6 0 -1.433965 0.798781 1.032358 13 6 0 -3.029924 -0.450652 -0.476126 14 6 0 -0.801611 -2.504715 -0.945158 15 6 0 0.479664 -1.381929 0.865324 16 6 0 -3.962320 -0.898753 0.460010 17 6 0 -3.507816 -0.232463 -1.769783 18 6 0 2.650895 -0.965764 1.052947 19 6 0 -5.297009 -1.122074 0.166941 20 6 0 -4.838943 -0.442704 -2.115106 21 6 0 -3.139743 2.632612 1.396878 22 6 0 2.402111 -1.304628 2.359959 23 6 0 -5.712465 -0.884499 -1.134371 24 6 0 3.947693 -0.566702 0.488192 25 6 0 -2.690727 3.745941 -0.313039 26 6 0 5.110923 -0.519210 1.271029 27 6 0 4.033271 -0.222338 -0.868528 28 6 0 6.322946 -0.139968 0.719955 29 6 0 5.240437 0.158427 -1.431413 30 6 0 6.394702 0.201827 -0.638254 31 6 0 7.643013 0.593336 -1.211440 32 1 0 -1.525469 -2.012166 1.018090 33 1 0 -0.376773 1.029775 1.186553 34 1 0 -1.850124 0.392422 1.954135 35 1 0 -0.146597 -2.087149 -1.711240 36 1 0 -1.792584 -2.665241 -1.377407 37 1 0 -0.401457 -3.472663 -0.632660 38 1 0 -1.066347 1.250158 -1.305911 39 1 0 -2.801648 0.105012 -2.520017 40 1 0 -5.984065 -1.468825 0.929541 41 1 0 -5.197503 -0.270209 -3.123570 42 1 0 -3.552450 2.246652 2.318677 43 1 0 3.084733 -1.344374 3.196729 44 1 0 -2.712095 4.513919 -1.074170 45 1 0 5.076438 -0.781642 2.323142 46 1 0 3.134866 -0.257769 -1.474200 47 1 0 7.216274 -0.107124 1.334340 48 1 0 5.295601 0.423036 -2.482040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430786 0.000000 3 F 8.744292 4.675412 0.000000 4 O 4.596447 4.267140 6.292346 0.000000 5 N 5.057604 3.612143 6.180078 2.931941 0.000000 6 N 2.560016 5.332183 8.711736 3.122500 4.813503 7 N 5.914148 4.733268 6.521623 2.773269 1.349552 8 N 7.137810 4.961401 6.343894 4.780265 2.187897 9 N 9.346089 12.853345 15.787548 9.553406 11.119216 10 C 3.849732 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087692 6.363441 2.390082 3.835002 12 C 3.655508 2.960510 6.377746 2.405311 1.448123 13 C 5.008346 2.369553 4.135248 2.417581 2.906493 14 C 3.917823 4.081003 6.375507 2.818225 5.020751 15 C 1.747025 4.142321 7.832112 3.016327 4.302197 16 C 5.222230 1.350359 3.589072 3.734571 3.464957 17 C 6.249096 3.613366 3.610208 2.745099 3.649796 18 C 2.535378 6.254049 9.968216 4.388151 5.656195 19 C 6.530109 2.332573 2.343213 4.864590 4.502658 20 C 7.395734 4.108258 2.353425 4.133856 4.647241 21 C 5.939481 3.806558 6.069523 4.199986 1.340835 22 C 1.710515 6.002067 10.143409 5.125112 5.860021 23 C 7.489786 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634863 11.128081 5.188978 6.619888 25 C 7.055647 5.362883 6.576552 4.014010 2.087965 26 C 4.698511 8.709064 12.423503 6.536747 7.700576 27 C 4.972799 8.080879 11.081292 4.940146 6.762413 28 C 6.072994 9.988242 13.529880 7.465510 8.732882 29 C 6.289768 9.443605 12.303037 6.109437 7.914507 30 C 6.761451 10.323308 13.480006 7.285790 8.832872 31 C 8.185783 11.714729 14.740411 8.513034 10.075016 32 H 2.767353 2.330127 6.071433 3.302950 4.099167 33 H 3.259186 3.891357 7.434654 2.590901 2.072425 34 H 3.393814 2.307412 6.345004 3.353574 2.058697 35 H 4.382712 4.941358 6.929149 2.531637 5.190597 36 H 4.786381 3.889046 5.438902 3.106066 5.164698 37 H 3.829449 4.586898 7.060188 3.847146 5.932797 38 H 5.193323 4.597694 6.379848 0.976566 2.439096 39 H 6.457765 4.491111 4.495514 2.324046 3.846958 40 H 6.933418 2.569971 2.608191 5.837224 5.205951 41 H 8.351463 5.192148 2.596884 4.754371 5.442440 42 H 5.845084 3.433433 6.097842 4.874725 2.130494 43 H 2.445364 6.812372 11.102847 6.169538 6.683945 44 H 7.990105 6.363827 7.067364 4.607839 3.129200 45 H 4.429054 8.668358 12.652915 7.016172 7.901128 46 H 4.904636 7.477006 10.168062 4.044028 6.158917 47 H 6.771539 10.836641 14.517461 8.493779 9.611562 48 H 7.113904 9.932495 12.430954 6.283629 8.258689 6 7 8 9 10 6 N 0.000000 7 N 5.093515 0.000000 8 N 6.964964 2.252696 0.000000 9 N 7.608517 10.731143 12.731689 0.000000 10 C 3.230826 2.969177 4.488004 10.390354 0.000000 11 C 2.494415 4.447411 5.929783 10.046085 1.559950 12 C 3.586928 2.425691 3.605241 10.451326 1.545800 13 C 4.669364 3.409357 4.386122 11.829472 1.533406 14 C 3.018767 5.376485 7.009873 10.085509 2.550037 15 C 1.298392 4.884406 6.488542 8.867629 2.553567 16 C 5.519490 4.295945 4.659785 12.928727 2.574581 17 C 5.495348 3.689002 4.700556 12.221050 2.546863 18 C 1.376529 5.987992 7.756074 6.861727 4.435745 19 C 6.848956 5.214974 5.202578 14.223795 3.864203 20 C 6.830070 4.713900 5.236739 13.572977 3.841964 21 C 6.059086 2.196953 1.323571 12.313802 3.594822 22 C 2.313956 6.459963 7.932481 7.769754 4.805016 23 C 7.391137 5.364096 5.450264 14.493692 4.329297 24 C 2.453197 6.714601 8.615645 5.392295 5.549436 25 C 6.402969 1.322769 1.352565 11.777719 4.116794 26 C 3.743545 7.843940 9.629516 4.830628 6.819663 27 C 2.828232 6.591359 8.674619 4.831245 5.636084 28 C 4.877459 8.717844 10.571997 3.509213 7.924386 29 C 4.213328 7.605185 9.706452 3.509482 6.927489 30 C 5.069921 8.615028 10.611622 2.590980 7.975971 31 C 6.464217 9.753245 11.757009 1.162659 9.295169 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972917 2.730925 4.162128 9.479860 2.159789 34 H 4.067513 3.300840 3.916569 11.131375 2.193584 35 H 2.788840 5.287302 7.161559 9.302565 2.828770 36 H 4.057129 5.499131 6.959138 11.051079 2.764467 37 H 3.250598 6.381101 7.969264 10.119933 3.498861 38 H 3.788693 1.921181 4.050944 9.738515 1.932031 39 H 5.268542 3.538229 4.939752 11.520023 2.709102 40 H 7.580950 6.051504 5.757672 15.062935 4.726879 41 H 7.571711 5.289684 5.822840 13.981957 4.712020 42 H 6.410166 3.226026 2.152633 12.918139 4.004052 43 H 3.358003 7.318840 8.674678 7.741330 5.824187 44 H 7.105738 2.102383 2.149514 11.943381 4.950603 45 H 4.108441 8.208611 9.829402 5.631448 7.095625 46 H 2.446329 5.907469 8.069240 5.650480 4.877422 47 H 5.844271 9.638236 11.411350 3.492060 8.893965 48 H 4.841983 7.788974 9.953428 3.492752 7.268688 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066683 0.000000 15 C 1.504672 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813619 4.486531 17 C 3.570321 3.635426 1.396258 3.628593 4.915797 18 C 3.672370 4.449733 5.905515 4.275581 2.218702 19 C 4.435459 4.400198 2.450309 4.832915 5.824536 20 C 4.744224 4.800176 2.441080 4.681957 6.168686 21 C 4.896073 2.530906 3.609255 6.110984 5.431316 22 C 3.910869 4.571907 6.187055 4.756872 2.436331 23 C 5.069544 5.082687 2.795985 5.174688 6.526000 24 C 4.938420 5.578791 7.044893 5.325999 3.582464 25 C 5.634046 3.474952 4.213436 6.560414 6.142879 26 C 6.168991 6.680541 8.326503 6.619046 4.728366 27 C 5.218579 5.877646 7.077770 5.347074 4.120560 28 C 7.360382 7.819752 9.434157 7.689209 5.975579 29 C 6.580940 7.143379 8.347600 6.620808 5.505693 30 C 7.542186 8.027162 9.448577 7.694575 6.305292 31 C 8.916339 9.352452 10.749055 8.998916 7.715451 32 H 1.094343 2.812472 2.633323 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149373 2.579339 34 H 2.762723 1.089948 2.829995 4.230683 3.124379 35 H 2.165248 4.184883 3.537966 1.091002 2.743760 36 H 2.170609 4.234977 2.692160 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781442 3.745970 39 H 3.761867 3.869269 2.130343 3.645683 4.943534 40 H 5.145141 5.084882 3.426299 5.607620 6.464632 41 H 5.628966 5.707775 3.426356 5.390952 7.026906 42 H 5.086320 2.870353 3.919108 6.387114 5.615762 43 H 4.944826 5.449427 7.188716 5.797007 3.496176 44 H 6.481073 4.457951 5.010553 7.275151 6.979254 45 H 6.356978 6.822698 8.582457 6.942782 4.859620 46 H 4.565033 5.317270 6.248040 4.563387 3.713113 47 H 8.300168 8.702786 10.410589 8.673582 6.872191 48 H 7.043781 7.601266 8.608217 6.936117 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640081 6.814342 0.000000 19 C 1.384615 2.782718 7.998664 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286243 6.826279 4.501578 4.967785 22 C 6.654360 7.289139 1.372954 8.007440 8.555815 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917029 7.797101 1.469654 9.266939 9.165015 25 C 4.877267 4.314793 7.252517 5.542622 5.040539 26 C 9.117321 9.143928 2.509723 10.483679 10.510547 27 C 8.133389 7.594758 2.481071 9.430580 8.962070 28 C 10.316492 10.141559 3.778462 11.674490 11.520286 29 C 9.454408 8.763516 3.760529 10.734625 10.120409 30 C 10.473078 9.976414 4.270775 11.793946 11.348625 31 C 11.819637 11.195297 5.699077 13.125804 12.557436 32 H 2.736674 3.856071 4.305599 3.967523 4.822783 33 H 4.135605 4.487382 3.628609 5.466149 5.742831 34 H 2.891524 4.123832 4.787063 4.167587 5.117538 35 H 4.548225 3.839411 4.089523 5.566478 4.988529 36 H 3.347288 3.002398 5.342223 4.128847 3.842418 37 H 4.527547 4.630487 4.294493 5.489176 5.574009 38 H 4.015340 2.893806 4.928733 5.069051 4.213438 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650482 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676439 4.781580 7.099520 4.361395 5.342858 43 H 7.572923 8.328523 2.219766 8.915304 9.581923 44 H 5.763140 4.862632 7.956960 6.323492 5.493190 45 H 9.229524 9.525915 2.744185 10.600637 10.868657 46 H 7.383907 6.649304 2.668700 8.633475 8.001662 47 H 11.240644 11.165007 4.653937 12.608537 12.543506 48 H 9.803667 8.856475 4.628107 11.027595 10.178071 21 22 23 24 25 21 C 0.000000 22 C 6.865968 0.000000 23 C 5.039463 8.844952 0.000000 24 C 7.828989 2.537099 9.800630 0.000000 25 C 2.089243 7.654421 5.589854 7.956725 0.000000 26 C 8.833080 3.023296 11.093472 1.402923 9.031418 27 C 8.045802 3.775601 9.771821 1.402355 7.827384 28 C 9.883719 4.406699 12.200162 2.424385 9.869836 29 C 9.184129 4.956927 11.006452 2.425259 8.776352 30 C 10.047692 5.215312 12.165925 2.801316 9.757639 31 C 11.279618 6.619986 13.437214 4.229637 10.841227 32 H 4.931868 4.210356 4.841039 5.685565 6.023747 33 H 3.201144 3.814252 6.125417 4.662345 3.870492 34 H 2.644258 4.596321 5.107551 6.056697 4.134341 35 H 6.394956 4.866509 5.723463 4.890038 6.515558 36 H 6.130151 5.780539 4.312259 6.390235 6.560701 37 H 6.992253 4.638549 5.929343 5.349395 7.579654 38 H 3.676305 5.656477 5.115916 5.626756 3.139003 39 H 4.673878 7.271888 3.372240 7.419846 4.259040 40 H 5.013019 8.508878 2.162160 9.982406 6.291571 41 H 5.752843 9.428321 2.144633 9.837039 5.505676 42 H 1.081205 6.933260 5.137442 8.216921 3.149026 43 H 7.602630 1.080619 9.816344 2.947142 8.460835 44 H 3.135009 8.473714 6.176468 8.520942 1.081465 45 H 8.945430 2.725233 11.329845 2.165019 9.368954 46 H 7.481184 4.041487 8.876009 2.146418 7.163485 47 H 10.712476 5.065775 13.185262 3.407462 10.756794 48 H 9.543755 5.899328 11.167067 3.408624 8.917830 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136970 8.074132 7.515917 8.388942 33 H 5.702745 5.023907 6.817056 6.258278 7.061749 34 H 7.053643 6.554364 8.282856 7.860835 8.644880 35 H 6.244508 4.653921 7.180335 5.843034 7.012796 36 H 7.699226 6.337769 8.754299 7.578878 8.706209 37 H 6.537068 5.503368 7.625878 6.756759 7.725910 38 H 6.923146 5.325941 7.787055 6.401808 7.563862 39 H 8.796048 7.039225 9.685847 8.115604 9.387399 40 H 11.140788 10.253478 12.380319 11.584969 12.589001 41 H 11.208842 9.502351 12.145385 10.582896 11.865025 42 H 9.154321 8.590539 10.284713 9.784616 10.576890 43 H 2.914561 4.322616 4.251003 5.322140 5.296577 44 H 9.593329 8.244657 10.320345 9.074177 10.085530 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381994 3.255962 0.000000 34 H 10.009039 2.600697 1.779371 0.000000 35 H 8.253049 3.058782 4.262089 4.741861 0.000000 36 H 9.983804 2.497252 4.715036 4.522366 1.776205 37 H 9.032211 2.474152 4.856140 4.871244 1.774243 38 H 8.734602 4.031691 2.595469 3.460913 3.485377 39 H 10.537636 4.316164 4.524805 4.583234 3.536804 40 H 13.947529 4.492454 6.144166 4.647957 6.436776 41 H 13.010795 5.802723 6.595950 6.117770 5.550459 42 H 11.854686 4.892618 3.584329 2.543418 6.828023 43 H 6.630580 5.142604 4.653969 5.377110 5.922953 44 H 11.073304 6.955244 4.764856 5.186556 7.110678 45 H 4.579426 6.841237 5.857523 7.035044 6.727606 46 H 4.595303 5.568495 4.590097 6.084928 3.764415 47 H 2.674648 8.952500 7.679111 9.101277 8.210233 48 H 2.674653 8.044135 6.782518 8.410824 6.042573 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982824 4.816678 0.000000 39 H 3.161972 4.703487 2.407630 0.000000 40 H 4.931728 6.133624 6.047650 4.950171 0.000000 41 H 4.514281 6.281910 4.762546 2.499037 4.299195 42 H 6.394128 7.165871 4.506812 5.344463 4.652657 43 H 6.815837 5.598871 6.651078 8.332550 9.348729 44 H 7.244156 8.325831 3.662557 4.640792 7.107311 45 H 8.026548 6.781275 7.418358 9.290133 11.169112 46 H 5.484984 4.852764 4.466806 6.038836 9.507867 47 H 9.749720 8.557205 8.798576 10.735913 13.276560 48 H 7.810252 7.145149 6.522407 8.103581 11.935196 41 42 43 44 45 41 H 0.000000 42 H 6.217623 0.000000 43 H 10.473560 7.597279 0.000000 44 H 5.767596 4.166306 9.282424 0.000000 45 H 11.639677 9.144851 2.246488 10.012289 0.000000 46 H 8.494054 8.085682 4.795916 7.557512 4.296970 47 H 13.190959 11.066824 4.697756 11.212826 2.451857 48 H 10.535529 10.230370 6.345085 9.101682 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760235 0.0623325 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4217757242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3131 590. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000460 -0.000002881 -0.000001929 2 9 0.000000320 -0.000002238 -0.000000683 3 9 -0.000000133 0.000001160 -0.000000191 4 8 -0.000000186 0.000001375 0.000000563 5 7 -0.000000020 -0.000000970 0.000002611 6 7 0.000000033 -0.000000177 -0.000001262 7 7 -0.000000296 0.000000278 0.000003577 8 7 -0.000000224 -0.000001041 0.000004836 9 7 -0.000000269 0.000002478 -0.000000046 10 6 -0.000000008 0.000000072 0.000000083 11 6 0.000000175 -0.000000390 -0.000001542 12 6 0.000000086 -0.000001272 0.000001193 13 6 -0.000000040 0.000000302 0.000000039 14 6 0.000000023 0.000001002 -0.000002648 15 6 0.000000218 -0.000000967 -0.000001563 16 6 0.000000130 -0.000000799 -0.000000416 17 6 -0.000000249 0.000001773 0.000000300 18 6 0.000000231 -0.000001060 -0.000001331 19 6 0.000000059 -0.000000566 -0.000000478 20 6 -0.000000262 0.000002066 0.000000260 21 6 0.000000066 -0.000001902 0.000003545 22 6 0.000000412 -0.000002543 -0.000001698 23 6 -0.000000078 0.000000881 -0.000000088 24 6 0.000000084 -0.000000317 -0.000001085 25 6 -0.000000199 0.000000086 0.000004712 26 6 0.000000259 -0.000001128 -0.000001169 27 6 -0.000000090 0.000001262 -0.000000732 28 6 0.000000123 -0.000000387 -0.000001061 29 6 -0.000000105 0.000001978 -0.000000354 30 6 -0.000000043 0.000001148 -0.000000551 31 6 -0.000000397 0.000001817 -0.000000173 32 1 0.000000268 -0.000001288 -0.000001976 33 1 0.000000089 -0.000001413 0.000001338 34 1 0.000000232 -0.000002379 0.000000806 35 1 -0.000000102 0.000001919 -0.000002249 36 1 -0.000000018 0.000001426 -0.000002695 37 1 0.000000142 0.000000668 -0.000003803 38 1 -0.000000263 0.000001376 0.000001699 39 1 -0.000000358 0.000002673 0.000000614 40 1 0.000000231 -0.000001483 -0.000000747 41 1 -0.000000411 0.000003196 0.000000512 42 1 0.000000134 -0.000002909 0.000003186 43 1 0.000000542 -0.000003458 -0.000001853 44 1 -0.000000466 0.000001028 0.000005646 45 1 0.000000334 -0.000002360 -0.000001460 46 1 -0.000000203 0.000001879 -0.000000618 47 1 0.000000160 -0.000001081 -0.000001000 48 1 -0.000000390 0.000003168 -0.000000116 ------------------------------------------------------------------- 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 0.000000186 RMS 0.000000026 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 75 DE= -2.46D-11 DEPred=-4.27D-12 R= 5.75D+00 Trust test= 5.75D+00 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00178 0.00277 0.00379 0.00469 Eigenvalues --- 0.00558 0.01006 0.01242 0.01429 0.01522 Eigenvalues --- 0.01812 0.01926 0.01958 0.02065 0.02074 Eigenvalues --- 0.02137 0.02157 0.02168 0.02173 0.02198 Eigenvalues --- 0.02202 0.02208 0.02219 0.02229 0.02239 Eigenvalues --- 0.02251 0.02269 0.02277 0.02294 0.02485 Eigenvalues --- 0.02523 0.02705 0.02922 0.03919 0.04742 Eigenvalues --- 0.04873 0.04967 0.05534 0.05611 0.05699 Eigenvalues --- 0.05789 0.05911 0.06457 0.06698 0.07244 Eigenvalues --- 0.07476 0.08174 0.08921 0.09336 0.12325 Eigenvalues --- 0.13727 0.14574 0.15205 0.15962 0.15989 Eigenvalues --- 0.15997 0.16003 0.16007 0.16022 0.16028 Eigenvalues --- 0.16046 0.16128 0.16613 0.16797 0.17288 Eigenvalues --- 0.17964 0.18684 0.19713 0.21339 0.21938 Eigenvalues --- 0.22524 0.22779 0.23294 0.23730 0.24192 Eigenvalues --- 0.24382 0.24584 0.24844 0.24991 0.25064 Eigenvalues --- 0.25214 0.25828 0.25936 0.26749 0.27761 Eigenvalues --- 0.28349 0.29088 0.29415 0.30799 0.31897 Eigenvalues --- 0.32217 0.32857 0.33707 0.34451 0.34489 Eigenvalues --- 0.34548 0.34628 0.34787 0.35192 0.35365 Eigenvalues --- 0.35412 0.35460 0.35471 0.35523 0.35593 Eigenvalues --- 0.35665 0.35696 0.35948 0.36102 0.36236 Eigenvalues --- 0.37326 0.41269 0.42045 0.42756 0.42989 Eigenvalues --- 0.43317 0.44290 0.45168 0.46376 0.46472 Eigenvalues --- 0.46842 0.46931 0.47611 0.47713 0.48204 Eigenvalues --- 0.48881 0.49689 0.50701 0.52313 0.53332 Eigenvalues --- 0.53663 0.55173 0.56585 0.57519 0.61478 Eigenvalues --- 0.63344 0.65850 1.27429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-9.59846814D-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: 0.49884 0.50116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 -0.00000 -0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 -0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 -0.00000 0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 -0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 R30 2.62893 -0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 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1.89118 A36 1.98258 -0.00000 -0.00000 -0.00000 -0.00000 1.98258 A37 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A38 2.19141 -0.00000 -0.00000 -0.00000 -0.00000 2.19141 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04281 -0.00000 -0.00000 -0.00000 -0.00000 2.04281 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 2.05652 0.00000 -0.00000 -0.00000 -0.00000 2.05652 A44 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07748 0.00000 -0.00000 0.00000 0.00000 2.07748 A47 2.20524 -0.00000 0.00000 -0.00000 -0.00000 2.20524 A48 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 A49 2.11054 -0.00000 -0.00000 -0.00000 -0.00000 2.11054 A50 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A51 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 A52 2.12154 -0.00000 -0.00000 0.00000 0.00000 2.12154 A53 2.09510 -0.00000 -0.00000 -0.00000 -0.00000 2.09510 A54 1.92684 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-3.01880 D42 -3.06523 0.00000 -0.00000 -0.00000 -0.00000 -3.06523 D43 1.13345 0.00000 -0.00000 -0.00000 -0.00000 1.13345 D44 -0.96757 0.00000 -0.00000 -0.00000 -0.00000 -0.96757 D45 -0.95882 -0.00000 -0.00000 0.00000 -0.00000 -0.95882 D46 -3.04332 -0.00000 -0.00000 -0.00000 -0.00000 -3.04332 D47 1.13884 -0.00000 -0.00000 -0.00000 -0.00000 1.13883 D48 -3.09552 -0.00000 -0.00000 -0.00000 -0.00000 -3.09552 D49 0.05007 0.00000 -0.00000 -0.00000 -0.00000 0.05007 D50 1.12704 0.00000 -0.00000 -0.00000 -0.00000 1.12704 D51 -2.01055 0.00000 -0.00000 -0.00000 -0.00000 -2.01055 D52 -0.98595 -0.00000 -0.00000 -0.00000 -0.00000 -0.98595 D53 2.15964 -0.00000 -0.00000 -0.00000 -0.00000 2.15964 D54 1.12689 0.00000 -0.00000 -0.00000 -0.00000 1.12689 D55 -0.97567 0.00000 -0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06442 0.00000 -0.00000 -0.00000 -0.00000 -3.06443 D57 -1.06918 -0.00000 -0.00000 -0.00000 -0.00000 -1.06918 D58 3.11144 -0.00000 -0.00000 -0.00000 -0.00000 3.11144 D59 1.02269 -0.00000 -0.00000 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0.00000 0.00000 0.00009 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 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D101 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D102 0.00215 0.00000 0.00000 -0.00000 0.00000 0.00215 D103 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D104 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D105 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D106 0.00075 0.00000 -0.00000 0.00000 -0.00000 0.00074 D107 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D108 -3.14060 0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D109 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D111 3.13963 -0.00000 -0.00000 -0.00000 -0.00000 3.13963 D112 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D113 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D114 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D122 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 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 0.000009 0.000004 NO Predicted change in Energy=-3.089420D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701768 2.561324 2 9 0 -3.564249 -1.135649 1.728428 3 9 0 -6.998799 -1.092811 -1.443561 4 8 0 -0.864748 0.296271 -1.249959 5 7 0 -2.135517 2.031957 0.742230 6 7 0 1.550924 -1.020043 0.227149 7 7 0 -1.833457 2.739978 -0.366262 8 7 0 -3.515247 3.729884 0.759041 9 7 0 8.659186 0.911979 -1.677959 10 6 0 -1.554880 -0.207056 -0.135183 11 6 0 -0.884129 -1.560262 0.255167 12 6 0 -1.433971 0.798784 1.032362 13 6 0 -3.029924 -0.450652 -0.476126 14 6 0 -0.801608 -2.504712 -0.945153 15 6 0 0.479665 -1.381922 0.865327 16 6 0 -3.962320 -0.898756 0.460007 17 6 0 -3.507813 -0.232462 -1.769784 18 6 0 2.650897 -0.965758 1.052949 19 6 0 -5.297008 -1.122080 0.166935 20 6 0 -4.838939 -0.442705 -2.115110 21 6 0 -3.139754 2.632610 1.396877 22 6 0 2.402112 -1.304616 2.359962 23 6 0 -5.712462 -0.884504 -1.134377 24 6 0 3.947695 -0.566701 0.488191 25 6 0 -2.690733 3.745942 -0.313037 26 6 0 5.110928 -0.519220 1.271024 27 6 0 4.033270 -0.222330 -0.868528 28 6 0 6.322951 -0.139983 0.719949 29 6 0 5.240437 0.158431 -1.431414 30 6 0 6.394705 0.201820 -0.638258 31 6 0 7.643016 0.593324 -1.211446 32 1 0 -1.525467 -2.012162 1.018095 33 1 0 -0.376780 1.029780 1.186560 34 1 0 -1.850131 0.392424 1.954137 35 1 0 -0.146596 -2.087146 -1.711236 36 1 0 -1.792581 -2.665241 -1.377402 37 1 0 -0.401453 -3.472659 -0.632654 38 1 0 -1.066346 1.250163 -1.305905 39 1 0 -2.801644 0.105016 -2.520015 40 1 0 -5.984065 -1.468834 0.929534 41 1 0 -5.197497 -0.270209 -3.123574 42 1 0 -3.552465 2.246648 2.318673 43 1 0 3.084735 -1.344358 3.196733 44 1 0 -2.712100 4.513921 -1.074167 45 1 0 5.076445 -0.781660 2.323136 46 1 0 3.134864 -0.257753 -1.474197 47 1 0 7.216281 -0.107148 1.334330 48 1 0 5.295599 0.423045 -2.482040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430788 0.000000 3 F 8.744294 4.675413 0.000000 4 O 4.596443 4.267140 6.292346 0.000000 5 N 5.057599 3.612144 6.180078 2.931941 0.000000 6 N 2.560016 5.332185 8.711735 3.122499 4.813508 7 N 5.914142 4.733271 6.521626 2.773269 1.349552 8 N 7.137806 4.961403 6.343892 4.780264 2.187897 9 N 9.346088 12.853350 15.787546 9.553407 11.119230 10 C 3.849730 2.893595 5.668569 1.404402 2.473899 11 C 2.830306 3.087691 6.363441 2.390083 3.835002 12 C 3.655504 2.960511 6.377746 2.405311 1.448123 13 C 5.008346 2.369553 4.135248 2.417581 2.906493 14 C 3.917825 4.080999 6.375504 2.818226 5.020751 15 C 1.747025 4.142323 7.832112 3.016325 4.302198 16 C 5.222232 1.350359 3.589072 3.734571 3.464958 17 C 6.249096 3.613366 3.610208 2.745099 3.649795 18 C 2.535378 6.254053 9.968216 4.388150 5.656200 19 C 6.530112 2.332573 2.343213 4.864590 4.502659 20 C 7.395735 4.108258 2.353425 4.133856 4.647240 21 C 5.939478 3.806559 6.069520 4.199985 1.340835 22 C 1.710515 6.002071 10.143411 5.125109 5.860022 23 C 7.489788 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634867 11.128081 5.188978 6.619896 25 C 7.055641 5.362885 6.576553 4.014010 2.087965 26 C 4.698511 8.709070 12.423505 6.536749 7.700591 27 C 4.972799 8.080881 11.081289 4.940144 6.762418 28 C 6.072993 9.988249 13.529881 7.465512 8.732898 29 C 6.289768 9.443608 12.303034 6.109436 7.914513 30 C 6.761451 10.323313 13.480005 7.285791 8.832884 31 C 8.185782 11.714734 14.740410 8.513035 10.075030 32 H 2.767354 2.330125 6.071435 3.302950 4.099166 33 H 3.259179 3.891358 7.434653 2.590902 2.072425 34 H 3.393813 2.307413 6.345003 3.353574 2.058697 35 H 4.382715 4.941354 6.929144 2.531638 5.190598 36 H 4.786383 3.889040 5.438899 3.106070 5.164698 37 H 3.829452 4.586895 7.060186 3.847147 5.932797 38 H 5.193317 4.597694 6.379849 0.976566 2.439096 39 H 6.457764 4.491111 4.495514 2.324046 3.846956 40 H 6.933421 2.569971 2.608191 5.837224 5.205952 41 H 8.351464 5.192148 2.596884 4.754372 5.442438 42 H 5.845083 3.433433 6.097836 4.874723 2.130494 43 H 2.445364 6.812376 11.102849 6.169533 6.683944 44 H 7.990099 6.363830 7.067367 4.607839 3.129200 45 H 4.429053 8.668366 12.652918 7.016175 7.901145 46 H 4.904636 7.477006 10.168057 4.044023 6.158915 47 H 6.771538 10.836649 14.517463 8.493782 9.611581 48 H 7.113904 9.932496 12.430949 6.283627 8.258693 6 7 8 9 10 6 N 0.000000 7 N 5.093519 0.000000 8 N 6.964970 2.252696 0.000000 9 N 7.608517 10.731154 12.731708 0.000000 10 C 3.230828 2.969178 4.488003 10.390358 0.000000 11 C 2.494415 4.447411 5.929782 10.046085 1.559951 12 C 3.586934 2.425691 3.605241 10.451338 1.545800 13 C 4.669365 3.409358 4.386121 11.829473 1.533406 14 C 3.018765 5.376486 7.009871 10.085505 2.550037 15 C 1.298392 4.884405 6.488543 8.867629 2.553567 16 C 5.519492 4.295948 4.659786 12.928730 2.574581 17 C 5.495348 3.689003 4.700552 12.221049 2.546864 18 C 1.376529 5.987994 7.756080 6.861727 4.435746 19 C 6.848957 5.214977 5.202577 14.223796 3.864203 20 C 6.830069 4.713901 5.236736 13.572975 3.841964 21 C 6.059092 2.196953 1.323571 12.313820 3.594821 22 C 2.313956 6.459960 7.932483 7.769754 4.805015 23 C 7.391136 5.364098 5.450262 14.493691 4.329297 24 C 2.453197 6.714606 8.615655 5.392295 5.549439 25 C 6.402973 1.322769 1.352565 11.777734 4.116794 26 C 3.743545 7.843951 9.629534 4.830628 6.819667 27 C 2.828232 6.591360 8.674624 4.831245 5.636085 28 C 4.877458 8.717856 10.572017 3.509213 7.924391 29 C 4.213329 7.605189 9.706460 3.509482 6.927490 30 C 5.069921 8.615038 10.611637 2.590980 7.975974 31 C 6.464217 9.753255 11.757026 1.162659 9.295173 32 H 3.327773 4.959248 6.082551 10.933730 2.142270 33 H 2.972925 2.730924 4.162129 9.479874 2.159789 34 H 4.067520 3.300840 3.916569 11.131388 2.193584 35 H 2.788838 5.287303 7.161558 9.302562 2.828770 36 H 4.057128 5.499133 6.959137 11.051076 2.764467 37 H 3.250594 6.381102 7.969263 10.119925 3.498861 38 H 3.788693 1.921181 4.050943 9.738519 1.932031 39 H 5.268541 3.538229 4.939747 11.520021 2.709102 40 H 7.580951 6.051507 5.757673 15.062937 4.726879 41 H 7.571709 5.289685 5.822835 13.981954 4.712020 42 H 6.410173 3.226026 2.152633 12.918159 4.004051 43 H 3.358003 7.318835 8.674678 7.741329 5.824186 44 H 7.105741 2.102383 2.149514 11.943395 4.950603 45 H 4.108440 8.208626 9.829425 5.631448 7.095630 46 H 2.446330 5.907463 8.069236 5.650480 4.877420 47 H 5.844271 9.638252 11.411375 3.492060 8.893971 48 H 4.841984 7.788975 9.953432 3.492752 7.268688 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901735 3.066682 0.000000 15 C 1.504671 2.906094 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813616 4.486531 17 C 3.570322 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449739 5.905516 4.275579 2.218702 19 C 4.435458 4.400198 2.450309 4.832911 5.824537 20 C 4.744224 4.800176 2.441079 4.681956 6.168686 21 C 4.896072 2.530906 3.609253 6.110982 5.431318 22 C 3.910870 4.571908 6.187056 4.756873 2.436332 23 C 5.069544 5.082687 2.795985 5.174685 6.526000 24 C 4.938420 5.578799 7.044894 5.325997 3.582464 25 C 5.634046 3.474952 4.213437 6.560415 6.142879 26 C 6.168991 6.680553 8.326506 6.619041 4.728366 27 C 5.218579 5.877651 7.077769 5.347073 4.120560 28 C 7.360382 7.819765 9.434160 7.689203 5.975578 29 C 6.580940 7.143385 8.347599 6.620807 5.505693 30 C 7.542186 8.027173 9.448578 7.694571 6.305292 31 C 8.916338 9.352463 10.749057 8.998912 7.715451 32 H 1.094343 2.812471 2.633325 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149375 2.579340 34 H 2.762724 1.089948 2.829994 4.230683 3.124382 35 H 2.165248 4.184884 3.537963 1.091002 2.743760 36 H 2.170609 4.234977 2.692158 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718730 38 H 3.220037 2.409644 2.727076 3.781443 3.745968 39 H 3.761868 3.869268 2.130343 3.645685 4.943533 40 H 5.145141 5.084882 3.426299 5.607615 6.464633 41 H 5.628967 5.707774 3.426356 5.390952 7.026906 42 H 5.086319 2.870353 3.919104 6.387111 5.615765 43 H 4.944826 5.449427 7.188717 5.797008 3.496177 44 H 6.481073 4.457951 5.010554 7.275151 6.979253 45 H 6.356977 6.822712 8.582461 6.942775 4.859619 46 H 4.565034 5.317270 6.248036 4.563389 3.713113 47 H 8.300168 8.702802 10.410594 8.673575 6.872191 48 H 7.043781 7.601271 8.608215 6.936117 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640083 6.814342 0.000000 19 C 1.384615 2.782718 7.998666 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744981 4.286239 6.826286 4.501577 4.967780 22 C 6.654363 7.289138 1.372954 8.007443 8.555816 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917031 7.797100 1.469654 9.266941 9.165014 25 C 4.877269 4.314792 7.252520 5.542624 5.040538 26 C 9.117325 9.143930 2.509723 10.483682 10.510548 27 C 8.133389 7.594755 2.481071 9.430580 8.962066 28 C 10.316496 10.141560 3.778462 11.674493 11.520286 29 C 9.454409 8.763513 3.760529 10.734625 10.120406 30 C 10.473080 9.976413 4.270775 11.793948 11.348624 31 C 11.819639 11.195296 5.699077 13.125805 12.557434 32 H 2.736675 3.856073 4.305599 3.967524 4.822786 33 H 4.135605 4.487382 3.628615 5.466149 5.742831 34 H 2.891524 4.123831 4.787071 4.167587 5.117537 35 H 4.548221 3.839409 4.089522 5.566473 4.988525 36 H 3.347283 3.002399 5.342222 4.128841 3.842417 37 H 4.527544 4.630488 4.294490 5.489174 5.574009 38 H 4.015341 2.893807 4.928731 5.069053 4.213440 39 H 3.351904 1.084164 6.606272 3.866821 2.148143 40 H 2.152417 3.866103 8.650484 1.083440 3.410881 41 H 3.842238 2.165457 8.917646 3.400446 1.084121 42 H 3.676436 4.781575 7.099529 4.361391 5.342852 43 H 7.572926 8.328523 2.219766 8.915307 9.581923 44 H 5.763142 4.862632 7.956962 6.323495 5.493191 45 H 9.229530 9.525917 2.744185 10.600642 10.868659 46 H 7.383904 6.649298 2.668700 8.633472 8.001657 47 H 11.240650 11.165009 4.653936 12.608541 12.543507 48 H 9.803666 8.856470 4.628107 11.027593 10.178066 21 22 23 24 25 21 C 0.000000 22 C 6.865971 0.000000 23 C 5.039460 8.844954 0.000000 24 C 7.829000 2.537099 9.800630 0.000000 25 C 2.089243 7.654419 5.589855 7.956732 0.000000 26 C 8.833099 3.023296 11.093474 1.402923 9.031433 27 C 8.045808 3.775601 9.771819 1.402355 7.827386 28 C 9.883739 4.406698 12.200164 2.424385 9.869852 29 C 9.184138 4.956927 11.006449 2.425259 8.776357 30 C 10.047708 5.215311 12.165925 2.801316 9.757651 31 C 11.279635 6.619985 13.437213 4.229636 10.841241 32 H 4.931866 4.210357 4.841041 5.685565 6.023746 33 H 3.201144 3.814251 6.125417 4.662355 3.870492 34 H 2.644258 4.596325 5.107550 6.056707 4.134341 35 H 6.394955 4.866510 5.723458 4.890036 6.515559 36 H 6.130148 5.780540 4.312255 6.390233 6.560702 37 H 6.992252 4.638549 5.929341 5.349390 7.579654 38 H 3.676304 5.656472 5.115918 5.626756 3.139002 39 H 4.673873 7.271886 3.372240 7.419844 4.259037 40 H 5.013018 8.508881 2.162160 9.982408 6.291574 41 H 5.752838 9.428320 2.144633 9.837037 5.505675 42 H 1.081205 6.933265 5.137436 8.216934 3.149026 43 H 7.602632 1.080619 9.816346 2.947142 8.460831 44 H 3.135009 8.473711 6.176470 8.520948 1.081465 45 H 8.945452 2.725233 11.329849 2.165019 9.368972 46 H 7.481183 4.041487 8.876005 2.146418 7.163480 47 H 10.712500 5.065775 13.185264 3.407462 10.756814 48 H 9.543760 5.899327 11.167062 3.408624 8.917831 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136970 8.074132 7.515917 8.388941 33 H 5.702760 5.023914 6.817071 6.258287 7.061762 34 H 7.053657 6.554370 8.282870 7.860843 8.644892 35 H 6.244504 4.653921 7.180330 5.843033 7.012793 36 H 7.699221 6.337769 8.754294 7.578877 8.706206 37 H 6.537058 5.503367 7.625868 6.756756 7.725903 38 H 6.923149 5.325939 7.787060 6.401807 7.563865 39 H 8.796048 7.039221 9.685847 8.115601 9.387397 40 H 11.140792 10.253478 12.380324 11.584969 12.589003 41 H 11.208842 9.502347 12.145384 10.582892 11.865022 42 H 9.154342 8.590546 10.284735 9.784627 10.576907 43 H 2.914561 4.322616 4.251002 5.322139 5.296577 44 H 9.593341 8.244658 10.320359 9.074180 10.085540 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382007 3.255959 0.000000 34 H 10.009051 2.600695 1.779371 0.000000 35 H 8.253046 3.058782 4.262092 4.741862 0.000000 36 H 9.983801 2.497251 4.715037 4.522364 1.776206 37 H 9.032203 2.474152 4.856141 4.871244 1.774243 38 H 8.734606 4.031691 2.595468 3.460912 3.485378 39 H 10.537634 4.316167 4.524805 4.583233 3.536803 40 H 13.947531 4.492455 6.144166 4.647957 6.436770 41 H 13.010791 5.802726 6.595949 6.117769 5.550455 42 H 11.854705 4.892616 3.584331 2.543418 6.828021 43 H 6.630579 5.142605 4.653967 5.377114 5.922954 44 H 11.073317 6.955244 4.764855 5.186555 7.110678 45 H 4.579426 6.841235 5.857540 7.035061 6.727600 46 H 4.595303 5.568496 4.590099 6.084930 3.764418 47 H 2.674648 8.952499 7.679129 9.101294 8.210227 48 H 2.674653 8.044135 6.782524 8.410830 6.042573 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982827 4.816679 0.000000 39 H 3.161977 4.703489 2.407631 0.000000 40 H 4.931721 6.133621 6.047651 4.950171 0.000000 41 H 4.514282 6.281911 4.762548 2.499037 4.299195 42 H 6.394123 7.165869 4.506810 5.344457 4.652654 43 H 6.815838 5.598873 6.651072 8.332548 9.348733 44 H 7.244158 8.325832 3.662557 4.640790 7.107315 45 H 8.026542 6.781263 7.418364 9.290134 11.169118 46 H 5.484987 4.852767 4.466799 6.038830 9.507865 47 H 9.749715 8.557194 8.798582 10.735913 13.276565 48 H 7.810252 7.145148 6.522405 8.103576 11.935194 41 42 43 44 45 41 H 0.000000 42 H 6.217616 0.000000 43 H 10.473559 7.597285 0.000000 44 H 5.767596 4.166306 9.282419 0.000000 45 H 11.639678 9.144876 2.246488 10.012306 0.000000 46 H 8.494047 8.085682 4.795915 7.557505 4.296970 47 H 13.190959 11.066851 4.697755 11.212845 2.451857 48 H 10.535522 10.230377 6.345084 9.101682 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760236 0.0623324 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4216402939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2403 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2906 1149. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 4 cycles NFock= 4 Conv=0.97D-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 0.000000454 -0.000002902 -0.000001941 2 9 0.000000305 -0.000002230 -0.000000711 3 9 -0.000000131 0.000001158 -0.000000183 4 8 -0.000000191 0.000001345 0.000000557 5 7 -0.000000051 -0.000001036 0.000002769 6 7 0.000000117 -0.000000167 -0.000001263 7 7 -0.000000220 0.000000279 0.000003432 8 7 -0.000000107 -0.000001154 0.000004839 9 7 -0.000000289 0.000002482 -0.000000034 10 6 -0.000000010 0.000000009 0.000000075 11 6 0.000000129 -0.000000367 -0.000001547 12 6 0.000000084 -0.000001312 0.000001211 13 6 -0.000000039 0.000000329 -0.000000002 14 6 0.000000034 0.000001005 -0.000002639 15 6 0.000000213 -0.000000981 -0.000001523 16 6 0.000000122 -0.000000816 -0.000000351 17 6 -0.000000228 0.000001761 0.000000322 18 6 0.000000203 -0.000001039 -0.000001371 19 6 0.000000102 -0.000000565 -0.000000435 20 6 -0.000000262 0.000002070 0.000000260 21 6 -0.000000010 -0.000001781 0.000003530 22 6 0.000000406 -0.000002558 -0.000001717 23 6 -0.000000100 0.000000899 -0.000000141 24 6 0.000000101 -0.000000317 -0.000001077 25 6 -0.000000348 0.000000193 0.000004775 26 6 0.000000188 -0.000001134 -0.000001181 27 6 -0.000000112 0.000001237 -0.000000689 28 6 0.000000096 -0.000000429 -0.000000880 29 6 -0.000000239 0.000001959 -0.000000440 30 6 -0.000000101 0.000001140 -0.000000545 31 6 -0.000000184 0.000001877 -0.000000272 32 1 0.000000269 -0.000001285 -0.000001984 33 1 0.000000098 -0.000001395 0.000001334 34 1 0.000000234 -0.000002378 0.000000817 35 1 -0.000000095 0.000001924 -0.000002257 36 1 -0.000000015 0.000001432 -0.000002690 37 1 0.000000141 0.000000676 -0.000003800 38 1 -0.000000270 0.000001401 0.000001681 39 1 -0.000000354 0.000002664 0.000000607 40 1 0.000000217 -0.000001481 -0.000000751 41 1 -0.000000411 0.000003195 0.000000511 42 1 0.000000173 -0.000002904 0.000003152 43 1 0.000000517 -0.000003466 -0.000001848 44 1 -0.000000447 0.000001010 0.000005634 45 1 0.000000374 -0.000002324 -0.000001485 46 1 -0.000000185 0.000001866 -0.000000613 47 1 0.000000190 -0.000001054 -0.000000995 48 1 -0.000000369 0.000003165 -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 0.000000047 RMS 0.000000011 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 76 DE= 1.41D-11 DEPred=-3.09D-12 R=-4.56D+00 Trust test=-4.56D+00 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00201 0.00288 0.00373 0.00481 Eigenvalues --- 0.00565 0.01001 0.01245 0.01428 0.01519 Eigenvalues --- 0.01811 0.01927 0.01960 0.02061 0.02074 Eigenvalues --- 0.02137 0.02156 0.02169 0.02171 0.02196 Eigenvalues --- 0.02202 0.02208 0.02218 0.02230 0.02239 Eigenvalues --- 0.02251 0.02269 0.02277 0.02294 0.02484 Eigenvalues --- 0.02522 0.02716 0.02912 0.03902 0.04739 Eigenvalues --- 0.04876 0.04964 0.05531 0.05613 0.05699 Eigenvalues --- 0.05757 0.05914 0.06452 0.06703 0.07258 Eigenvalues --- 0.07522 0.08175 0.08942 0.09317 0.12325 Eigenvalues --- 0.13620 0.14657 0.15134 0.15946 0.15985 Eigenvalues --- 0.15998 0.16003 0.16007 0.16023 0.16027 Eigenvalues --- 0.16036 0.16126 0.16613 0.16817 0.17206 Eigenvalues --- 0.17894 0.18681 0.19823 0.21148 0.21943 Eigenvalues --- 0.22522 0.22828 0.23238 0.23717 0.24108 Eigenvalues --- 0.24373 0.24577 0.24837 0.24992 0.25058 Eigenvalues --- 0.25234 0.25802 0.25910 0.26718 0.27749 Eigenvalues --- 0.28304 0.28662 0.29393 0.30828 0.31840 Eigenvalues --- 0.32073 0.32938 0.33711 0.34450 0.34484 Eigenvalues --- 0.34548 0.34589 0.34785 0.35176 0.35309 Eigenvalues --- 0.35408 0.35439 0.35460 0.35523 0.35579 Eigenvalues --- 0.35617 0.35694 0.35910 0.36097 0.36233 Eigenvalues --- 0.37321 0.41228 0.41994 0.42679 0.42931 Eigenvalues --- 0.43285 0.44486 0.45204 0.46312 0.46408 Eigenvalues --- 0.46621 0.46897 0.47600 0.47707 0.48165 Eigenvalues --- 0.48854 0.49682 0.50215 0.52076 0.53307 Eigenvalues --- 0.53683 0.55123 0.56625 0.57604 0.61506 Eigenvalues --- 0.63232 0.66083 1.27337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.31328059D-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: 0.78567 0.21433 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 -0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65394 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 0.00000 -0.00000 -0.00000 -0.00000 2.61654 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 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61853 -0.00000 -0.00000 -0.00000 -0.00000 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 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04207 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65007 -0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 0.00000 0.00000 0.00000 0.00000 2.64785 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69913 0.00000 0.00000 -0.00000 -0.00000 2.69913 A1 1.56373 -0.00000 0.00000 0.00000 0.00000 1.56373 A2 1.86931 -0.00000 -0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A4 1.91096 -0.00000 -0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 0.00000 -0.00000 0.00000 -0.00000 2.27378 A6 1.95565 -0.00000 -0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 0.00000 0.00000 0.00000 1.79351 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 1.90864 0.00000 -0.00000 -0.00000 -0.00000 1.90864 A14 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A15 1.94170 -0.00000 -0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 -0.00000 0.00000 0.00000 0.00000 1.96967 A17 1.85529 0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 0.00000 -0.00000 0.00000 0.00000 1.92038 A19 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 -0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89321 -0.00000 -0.00000 0.00000 0.00000 1.89321 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 -0.00000 -0.00000 -0.00000 -0.00000 1.89622 A25 1.94583 0.00000 0.00000 0.00000 0.00000 1.94583 A26 1.90580 0.00000 0.00000 0.00000 0.00000 1.90580 A27 2.14683 0.00000 0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 -0.00000 -0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 0.00000 0.00000 0.00000 0.00000 2.02988 A30 1.92527 0.00000 -0.00000 -0.00000 -0.00000 1.92527 A31 1.93063 -0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 -0.00000 -0.00000 -0.00000 -0.00000 1.92005 A33 1.89954 0.00000 -0.00000 -0.00000 -0.00000 1.89954 A34 1.89642 0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10891 -0.00000 -0.00000 -0.00000 -0.00000 2.10891 A38 2.19141 0.00000 0.00000 0.00000 0.00000 2.19141 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 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 2.05652 0.00000 0.00000 -0.00000 -0.00000 2.05652 A44 2.09267 -0.00000 -0.00000 -0.00000 -0.00000 2.09267 A45 2.00047 -0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07748 0.00000 -0.00000 -0.00000 -0.00000 2.07748 A47 2.20524 -0.00000 0.00000 0.00000 0.00000 2.20524 A48 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A50 2.12402 -0.00000 -0.00000 -0.00000 -0.00000 2.12402 A51 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 A52 2.12154 0.00000 -0.00000 0.00000 0.00000 2.12154 A53 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A54 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A55 2.14389 -0.00000 -0.00000 0.00000 0.00000 2.14389 A56 2.21243 0.00000 0.00000 -0.00000 -0.00000 2.21243 A57 1.92232 0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A59 2.25462 0.00000 0.00000 0.00000 0.00000 2.25462 A60 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A62 2.12941 0.00000 0.00000 0.00000 0.00000 2.12941 A63 2.12514 0.00000 0.00000 0.00000 0.00000 2.12514 A64 2.08552 -0.00000 -0.00000 -0.00000 -0.00000 2.08552 A65 2.07252 0.00000 -0.00000 0.00000 -0.00000 2.07252 A66 2.00197 -0.00000 -0.00000 -0.00000 -0.00000 2.00197 A67 2.12297 -0.00000 -0.00000 -0.00000 -0.00000 2.12297 A68 2.15824 0.00000 0.00000 0.00000 0.00000 2.15824 A69 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A70 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A71 2.07160 -0.00000 -0.00000 -0.00000 -0.00000 2.07160 A72 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A73 2.07364 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.054424D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701783 2.561320 2 9 0 -3.564247 -1.135643 1.728431 3 9 0 -6.998803 -1.092804 -1.443551 4 8 0 -0.864749 0.296264 -1.249964 5 7 0 -2.135510 2.031956 0.742225 6 7 0 1.550922 -1.020046 0.227149 7 7 0 -1.833452 2.739974 -0.366270 8 7 0 -3.515235 3.729887 0.759038 9 7 0 8.659180 0.911999 -1.677951 10 6 0 -1.554879 -0.207060 -0.135187 11 6 0 -0.884131 -1.560267 0.255164 12 6 0 -1.433965 0.798782 1.032357 13 6 0 -3.029924 -0.450653 -0.476125 14 6 0 -0.801611 -2.504717 -0.945155 15 6 0 0.479664 -1.381929 0.865325 16 6 0 -3.962319 -0.898752 0.460011 17 6 0 -3.507816 -0.232465 -1.769783 18 6 0 2.650895 -0.965764 1.052948 19 6 0 -5.297009 -1.122073 0.166942 20 6 0 -4.838943 -0.442706 -2.115106 21 6 0 -3.139742 2.632613 1.396875 22 6 0 2.402111 -1.304628 2.359960 23 6 0 -5.712465 -0.884500 -1.134370 24 6 0 3.947693 -0.566702 0.488192 25 6 0 -2.690725 3.745941 -0.313043 26 6 0 5.110925 -0.519219 1.271027 27 6 0 4.033268 -0.222327 -0.868525 28 6 0 6.322947 -0.139977 0.719953 29 6 0 5.240433 0.158439 -1.431410 30 6 0 6.394701 0.201829 -0.638253 31 6 0 7.643011 0.593340 -1.211439 32 1 0 -1.525469 -2.012165 1.018092 33 1 0 -0.376773 1.029776 1.186552 34 1 0 -1.850123 0.392424 1.954134 35 1 0 -0.146598 -2.087152 -1.711238 36 1 0 -1.792584 -2.665243 -1.377404 37 1 0 -0.401458 -3.472665 -0.632656 38 1 0 -1.066346 1.250156 -1.305912 39 1 0 -2.801648 0.105009 -2.520017 40 1 0 -5.984065 -1.468823 0.929543 41 1 0 -5.197502 -0.270212 -3.123570 42 1 0 -3.552450 2.246655 2.318674 43 1 0 3.084734 -1.344374 3.196730 44 1 0 -2.712093 4.513918 -1.074175 45 1 0 5.076442 -0.781661 2.323138 46 1 0 3.134862 -0.257752 -1.474195 47 1 0 7.216277 -0.107141 1.334335 48 1 0 5.295596 0.423056 -2.482035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430787 0.000000 3 F 8.744292 4.675413 0.000000 4 O 4.596448 4.267140 6.292346 0.000000 5 N 5.057605 3.612143 6.180078 2.931941 0.000000 6 N 2.560016 5.332182 8.711736 3.122499 4.813502 7 N 5.914149 4.733269 6.521624 2.773269 1.349552 8 N 7.137812 4.961402 6.343894 4.780265 2.187897 9 N 9.346089 12.853344 15.787547 9.553404 11.119212 10 C 3.849733 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087692 6.363441 2.390083 3.835002 12 C 3.655509 2.960510 6.377746 2.405311 1.448123 13 C 5.008347 2.369553 4.135248 2.417581 2.906493 14 C 3.917823 4.081002 6.375507 2.818225 5.020751 15 C 1.747025 4.142321 7.832112 3.016327 4.302197 16 C 5.222230 1.350359 3.589072 3.734571 3.464957 17 C 6.249096 3.613366 3.610208 2.745099 3.649796 18 C 2.535378 6.254049 9.968216 4.388151 5.656195 19 C 6.530110 2.332573 2.343213 4.864590 4.502658 20 C 7.395735 4.108258 2.353425 4.133856 4.647241 21 C 5.939483 3.806558 6.069523 4.199986 1.340835 22 C 1.710515 6.002067 10.143409 5.125113 5.860022 23 C 7.489786 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634862 11.128081 5.188978 6.619887 25 C 7.055648 5.362883 6.576552 4.014010 2.087965 26 C 4.698511 8.709065 12.423504 6.536749 7.700581 27 C 4.972799 8.080876 11.081290 4.940142 6.762405 28 C 6.072994 9.988242 13.529880 7.465511 8.732885 29 C 6.289768 9.443603 12.303035 6.109432 7.914499 30 C 6.761451 10.323307 13.480005 7.285789 8.832869 31 C 8.185782 11.714728 14.740410 8.513032 10.075013 32 H 2.767353 2.330126 6.071433 3.302950 4.099167 33 H 3.259187 3.891357 7.434654 2.590902 2.072425 34 H 3.393816 2.307412 6.345004 3.353574 2.058697 35 H 4.382712 4.941358 6.929149 2.531638 5.190598 36 H 4.786381 3.889046 5.438902 3.106066 5.164698 37 H 3.829448 4.586898 7.060188 3.847146 5.932797 38 H 5.193324 4.597693 6.379848 0.976566 2.439096 39 H 6.457765 4.491111 4.495514 2.324046 3.846958 40 H 6.933418 2.569971 2.608191 5.837224 5.205951 41 H 8.351463 5.192148 2.596884 4.754372 5.442440 42 H 5.845085 3.433433 6.097841 4.874724 2.130494 43 H 2.445364 6.812372 11.102847 6.169538 6.683946 44 H 7.990106 6.363828 7.067365 4.607839 3.129200 45 H 4.429054 8.668361 12.652917 7.016176 7.901137 46 H 4.904635 7.477002 10.168059 4.044020 6.158904 47 H 6.771538 10.836643 14.517462 8.493781 9.611568 48 H 7.113904 9.932491 12.430951 6.283623 8.258677 6 7 8 9 10 6 N 0.000000 7 N 5.093514 0.000000 8 N 6.964963 2.252696 0.000000 9 N 7.608517 10.731138 12.731684 0.000000 10 C 3.230826 2.969177 4.488004 10.390352 0.000000 11 C 2.494415 4.447411 5.929783 10.046085 1.559950 12 C 3.586927 2.425691 3.605241 10.451323 1.545800 13 C 4.669364 3.409357 4.386122 11.829470 1.533406 14 C 3.018767 5.376485 7.009873 10.085510 2.550037 15 C 1.298392 4.884406 6.488542 8.867629 2.553567 16 C 5.519490 4.295945 4.659786 12.928726 2.574581 17 C 5.495348 3.689002 4.700556 12.221048 2.546864 18 C 1.376529 5.987992 7.756074 6.861727 4.435745 19 C 6.848956 5.214974 5.202578 14.223793 3.864203 20 C 6.830070 4.713900 5.236739 13.572975 3.841964 21 C 6.059085 2.196953 1.323571 12.313798 3.594822 22 C 2.313956 6.459964 7.932482 7.769754 4.805016 23 C 7.391136 5.364096 5.450264 14.493691 4.329297 24 C 2.453196 6.714599 8.615644 5.392295 5.549436 25 C 6.402968 1.322769 1.352565 11.777714 4.116794 26 C 3.743545 7.843944 9.629521 4.830628 6.819665 27 C 2.828232 6.591350 8.674610 4.831245 5.636081 28 C 4.877458 8.717846 10.572001 3.509213 7.924387 29 C 4.213328 7.605176 9.706443 3.509482 6.927485 30 C 5.069921 8.615025 10.611618 2.590980 7.975970 31 C 6.464216 9.753240 11.757005 1.162659 9.295168 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972916 2.730925 4.162128 9.479857 2.159789 34 H 4.067513 3.300840 3.916569 11.131373 2.193584 35 H 2.788840 5.287302 7.161559 9.302566 2.828770 36 H 4.057130 5.499131 6.959138 11.051080 2.764467 37 H 3.250599 6.381101 7.969264 10.119935 3.498861 38 H 3.788692 1.921181 4.050943 9.738512 1.932031 39 H 5.268542 3.538230 4.939752 11.520021 2.709102 40 H 7.580949 6.051504 5.757672 15.062934 4.726879 41 H 7.571711 5.289684 5.822839 13.981956 4.712020 42 H 6.410165 3.226026 2.152633 12.918135 4.004052 43 H 3.358003 7.318840 8.674679 7.741330 5.824188 44 H 7.105737 2.102383 2.149514 11.943375 4.950603 45 H 4.108441 8.208621 9.829414 5.631448 7.095628 46 H 2.446329 5.907453 8.069224 5.650480 4.877416 47 H 5.844271 9.638242 11.411358 3.492060 8.893967 48 H 4.841983 7.788960 9.953413 3.492752 7.268683 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066683 0.000000 15 C 1.504672 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813619 4.486531 17 C 3.570321 3.635426 1.396258 3.628593 4.915797 18 C 3.672370 4.449733 5.905515 4.275581 2.218702 19 C 4.435459 4.400198 2.450309 4.832915 5.824536 20 C 4.744224 4.800176 2.441080 4.681957 6.168686 21 C 4.896072 2.530906 3.609255 6.110984 5.431316 22 C 3.910869 4.571908 6.187056 4.756872 2.436332 23 C 5.069544 5.082687 2.795985 5.174687 6.526000 24 C 4.938420 5.578790 7.044893 5.326000 3.582464 25 C 5.634046 3.474952 4.213437 6.560414 6.142879 26 C 6.168991 6.680545 8.326504 6.619044 4.728366 27 C 5.218579 5.877640 7.077768 5.347077 4.120560 28 C 7.360382 7.819754 9.434157 7.689207 5.975578 29 C 6.580940 7.143373 8.347597 6.620811 5.505692 30 C 7.542186 8.027160 9.448576 7.694575 6.305292 31 C 8.916339 9.352450 10.749053 8.998917 7.715451 32 H 1.094343 2.812472 2.633323 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149373 2.579339 34 H 2.762723 1.089948 2.829994 4.230683 3.124379 35 H 2.165248 4.184883 3.537966 1.091002 2.743760 36 H 2.170609 4.234977 2.692160 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781442 3.745970 39 H 3.761867 3.869269 2.130343 3.645683 4.943534 40 H 5.145141 5.084881 3.426299 5.607620 6.464632 41 H 5.628966 5.707775 3.426356 5.390952 7.026907 42 H 5.086320 2.870353 3.919107 6.387114 5.615762 43 H 4.944826 5.449428 7.188717 5.797007 3.496176 44 H 6.481073 4.457951 5.010553 7.275151 6.979254 45 H 6.356978 6.822705 8.582459 6.942778 4.859620 46 H 4.565033 5.317259 6.248035 4.563393 3.713112 47 H 8.300168 8.702791 10.410591 8.673579 6.872191 48 H 7.043781 7.601257 8.608213 6.936122 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640081 6.814342 0.000000 19 C 1.384615 2.782718 7.998664 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286242 6.826279 4.501578 4.967784 22 C 6.654361 7.289139 1.372954 8.007441 8.555816 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917029 7.797100 1.469654 9.266939 9.165015 25 C 4.877267 4.314793 7.252516 5.542622 5.040539 26 C 9.117322 9.143930 2.509723 10.483679 10.510548 27 C 8.133387 7.594756 2.481071 9.430578 8.962068 28 C 10.316493 10.141560 3.778462 11.674490 11.520286 29 C 9.454406 8.763513 3.760529 10.734623 10.120407 30 C 10.473077 9.976413 4.270775 11.793945 11.348624 31 C 11.819635 11.195295 5.699077 13.125803 12.557435 32 H 2.736674 3.856071 4.305599 3.967523 4.822784 33 H 4.135605 4.487382 3.628609 5.466149 5.742831 34 H 2.891524 4.123832 4.787063 4.167587 5.117538 35 H 4.548225 3.839412 4.089523 5.566478 4.988529 36 H 3.347288 3.002398 5.342224 4.128847 3.842418 37 H 4.527547 4.630487 4.294493 5.489176 5.574009 38 H 4.015340 2.893807 4.928733 5.069052 4.213439 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650482 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676439 4.781580 7.099520 4.361395 5.342857 43 H 7.572924 8.328524 2.219766 8.915304 9.581924 44 H 5.763140 4.862632 7.956960 6.323492 5.493191 45 H 9.229526 9.525917 2.744185 10.600639 10.868659 46 H 7.383902 6.649299 2.668700 8.633472 8.001658 47 H 11.240645 11.165009 4.653937 12.608538 12.543507 48 H 9.803663 8.856470 4.628107 11.027592 10.178067 21 22 23 24 25 21 C 0.000000 22 C 6.865970 0.000000 23 C 5.039463 8.844953 0.000000 24 C 7.828988 2.537099 9.800630 0.000000 25 C 2.089243 7.654421 5.589854 7.956724 0.000000 26 C 8.833085 3.023296 11.093473 1.402923 9.031423 27 C 8.045794 3.775601 9.771819 1.402355 7.827374 28 C 9.883722 4.406699 12.200163 2.424385 9.869839 29 C 9.184121 4.956927 11.006449 2.425259 8.776342 30 C 10.047690 5.215311 12.165924 2.801316 9.757636 31 C 11.279615 6.619986 13.437213 4.229636 10.841222 32 H 4.931868 4.210356 4.841039 5.685565 6.023747 33 H 3.201144 3.814253 6.125417 4.662344 3.870492 34 H 2.644258 4.596322 5.107551 6.056697 4.134341 35 H 6.394956 4.866509 5.723463 4.890038 6.515559 36 H 6.130150 5.780539 4.312259 6.390235 6.560701 37 H 6.992253 4.638548 5.929343 5.349395 7.579654 38 H 3.676305 5.656477 5.115917 5.626755 3.139002 39 H 4.673877 7.271888 3.372240 7.419846 4.259040 40 H 5.013019 8.508878 2.162160 9.982406 6.291572 41 H 5.752842 9.428321 2.144633 9.837038 5.505677 42 H 1.081205 6.933261 5.137441 8.216920 3.149026 43 H 7.602631 1.080619 9.816344 2.947142 8.460835 44 H 3.135009 8.473715 6.176469 8.520941 1.081465 45 H 8.945441 2.725233 11.329847 2.165019 9.368965 46 H 7.481170 4.041487 8.876006 2.146418 7.163469 47 H 10.712483 5.065775 13.185263 3.407462 10.756801 48 H 9.543742 5.899328 11.167063 3.408624 8.917814 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136970 8.074132 7.515917 8.388942 33 H 5.702750 5.023900 6.817059 6.258271 7.061747 34 H 7.053646 6.554359 8.282858 7.860830 8.644879 35 H 6.244506 4.653924 7.180333 5.843037 7.012797 36 H 7.699224 6.337772 8.754298 7.578881 8.706210 37 H 6.537065 5.503374 7.625876 6.756764 7.725912 38 H 6.923148 5.325934 7.787057 6.401801 7.563860 39 H 8.796049 7.039222 9.685848 8.115601 9.387398 40 H 11.140789 10.253476 12.380320 11.584966 12.589000 41 H 11.208843 9.502349 12.145385 10.582894 11.865024 42 H 9.154327 8.590531 10.284716 9.784609 10.576887 43 H 2.914561 4.322616 4.251003 5.322139 5.296577 44 H 9.593334 8.244647 10.320348 9.074166 10.085526 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381991 3.255961 0.000000 34 H 10.009037 2.600697 1.779371 0.000000 35 H 8.253050 3.058782 4.262089 4.741861 0.000000 36 H 9.983805 2.497252 4.715036 4.522365 1.776206 37 H 9.032213 2.474152 4.856140 4.871244 1.774243 38 H 8.734599 4.031691 2.595468 3.460912 3.485377 39 H 10.537634 4.316164 4.524805 4.583234 3.536805 40 H 13.947528 4.492454 6.144166 4.647957 6.436775 41 H 13.010793 5.802723 6.595950 6.117770 5.550459 42 H 11.854683 4.892618 3.584330 2.543418 6.828023 43 H 6.630580 5.142604 4.653969 5.377112 5.922953 44 H 11.073299 6.955244 4.764856 5.186556 7.110678 45 H 4.579426 6.841236 5.857532 7.035051 6.727602 46 H 4.595303 5.568496 4.590085 6.084920 3.764422 47 H 2.674648 8.952500 7.679116 9.101282 8.210230 48 H 2.674653 8.044136 6.782508 8.410817 6.042578 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982824 4.816678 0.000000 39 H 3.161973 4.703487 2.407630 0.000000 40 H 4.931728 6.133624 6.047650 4.950171 0.000000 41 H 4.514282 6.281910 4.762547 2.499037 4.299195 42 H 6.394127 7.165871 4.506811 5.344462 4.652657 43 H 6.815837 5.598871 6.651078 8.332550 9.348730 44 H 7.244156 8.325831 3.662557 4.640792 7.107312 45 H 8.026544 6.781268 7.418364 9.290136 11.169114 46 H 5.484990 4.852774 4.466794 6.038831 9.507864 47 H 9.749718 8.557201 8.798579 10.735914 13.276561 48 H 7.810256 7.145157 6.522397 8.103576 11.935193 41 42 43 44 45 41 H 0.000000 42 H 6.217622 0.000000 43 H 10.473560 7.597281 0.000000 44 H 5.767597 4.166306 9.282425 0.000000 45 H 11.639679 9.144861 2.246488 10.012300 0.000000 46 H 8.494050 8.085669 4.795915 7.557495 4.296970 47 H 13.190960 11.066831 4.697756 11.212833 2.451857 48 H 10.535525 10.230359 6.345085 9.101665 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760235 0.0623325 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4218338259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3062 372. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000445 -0.000002888 -0.000001907 2 9 0.000000300 -0.000002232 -0.000000729 3 9 -0.000000125 0.000001155 -0.000000186 4 8 -0.000000180 0.000001330 0.000000572 5 7 -0.000000060 -0.000001113 0.000002836 6 7 0.000000119 -0.000000186 -0.000001246 7 7 -0.000000127 0.000000340 0.000003328 8 7 -0.000000015 -0.000001271 0.000004793 9 7 -0.000000269 0.000002474 -0.000000047 10 6 0.000000003 0.000000030 0.000000023 11 6 0.000000154 -0.000000394 -0.000001549 12 6 0.000000123 -0.000001353 0.000001187 13 6 -0.000000026 0.000000331 0.000000036 14 6 0.000000027 0.000001009 -0.000002637 15 6 0.000000208 -0.000000964 -0.000001557 16 6 0.000000151 -0.000000823 -0.000000298 17 6 -0.000000273 0.000001772 0.000000264 18 6 0.000000220 -0.000001034 -0.000001384 19 6 0.000000072 -0.000000573 -0.000000458 20 6 -0.000000242 0.000002074 0.000000268 21 6 -0.000000141 -0.000001610 0.000003504 22 6 0.000000414 -0.000002540 -0.000001736 23 6 -0.000000106 0.000000893 -0.000000148 24 6 0.000000106 -0.000000314 -0.000001061 25 6 -0.000000455 0.000000229 0.000004891 26 6 0.000000165 -0.000001132 -0.000001199 27 6 -0.000000109 0.000001232 -0.000000654 28 6 0.000000092 -0.000000422 -0.000000919 29 6 -0.000000205 0.000001964 -0.000000430 30 6 -0.000000074 0.000001140 -0.000000559 31 6 -0.000000263 0.000001861 -0.000000234 32 1 0.000000257 -0.000001283 -0.000001972 33 1 0.000000118 -0.000001390 0.000001336 34 1 0.000000214 -0.000002383 0.000000830 35 1 -0.000000096 0.000001926 -0.000002256 36 1 -0.000000018 0.000001430 -0.000002692 37 1 0.000000143 0.000000676 -0.000003801 38 1 -0.000000278 0.000001413 0.000001693 39 1 -0.000000352 0.000002676 0.000000617 40 1 0.000000222 -0.000001488 -0.000000746 41 1 -0.000000410 0.000003196 0.000000522 42 1 0.000000179 -0.000002930 0.000003144 43 1 0.000000528 -0.000003460 -0.000001846 44 1 -0.000000429 0.000000991 0.000005640 45 1 0.000000356 -0.000002333 -0.000001483 46 1 -0.000000184 0.000001874 -0.000000622 47 1 0.000000192 -0.000001062 -0.000000999 48 1 -0.000000370 0.000003160 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005640 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 0.000000146 RMS 0.000000024 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 77 Trust test= 0.00D+00 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00196 0.00302 0.00369 0.00477 Eigenvalues --- 0.00562 0.01004 0.01247 0.01428 0.01521 Eigenvalues --- 0.01811 0.01926 0.01964 0.02066 0.02074 Eigenvalues --- 0.02137 0.02157 0.02170 0.02172 0.02199 Eigenvalues --- 0.02202 0.02208 0.02218 0.02230 0.02239 Eigenvalues --- 0.02251 0.02269 0.02277 0.02294 0.02486 Eigenvalues --- 0.02523 0.02716 0.02921 0.03906 0.04739 Eigenvalues --- 0.04855 0.04964 0.05532 0.05613 0.05700 Eigenvalues --- 0.05760 0.05899 0.06449 0.06704 0.07260 Eigenvalues --- 0.07506 0.08174 0.08951 0.09314 0.12293 Eigenvalues --- 0.13545 0.14629 0.15229 0.15938 0.15983 Eigenvalues --- 0.15998 0.16003 0.16007 0.16023 0.16027 Eigenvalues --- 0.16036 0.16128 0.16607 0.16807 0.17203 Eigenvalues --- 0.17949 0.18658 0.19788 0.21245 0.21937 Eigenvalues --- 0.22522 0.22822 0.23223 0.23701 0.24123 Eigenvalues --- 0.24373 0.24584 0.24843 0.24992 0.25060 Eigenvalues --- 0.25233 0.25849 0.25910 0.26736 0.27762 Eigenvalues --- 0.28300 0.28682 0.29379 0.30835 0.31799 Eigenvalues --- 0.31976 0.32924 0.33710 0.34449 0.34484 Eigenvalues --- 0.34549 0.34603 0.34785 0.35171 0.35309 Eigenvalues --- 0.35408 0.35439 0.35461 0.35524 0.35580 Eigenvalues --- 0.35616 0.35693 0.35900 0.36105 0.36231 Eigenvalues --- 0.37331 0.41232 0.41983 0.42699 0.42952 Eigenvalues --- 0.43260 0.44451 0.45161 0.46310 0.46468 Eigenvalues --- 0.46627 0.46901 0.47605 0.47706 0.48168 Eigenvalues --- 0.48854 0.49727 0.50198 0.52036 0.53342 Eigenvalues --- 0.53666 0.55181 0.56602 0.57569 0.61515 Eigenvalues --- 0.63310 0.66023 1.27347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-7.69767595D-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= 3.84465102D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 -0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61853 -0.00000 0.00000 0.00000 0.00000 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 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69913 -0.00000 0.00000 -0.00000 -0.00000 2.69913 A1 1.56373 -0.00000 0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 0.00000 0.00000 0.00000 1.86931 A3 2.09774 0.00000 0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 -0.00000 0.00000 0.00000 0.00000 1.91096 A5 2.27378 0.00000 0.00000 0.00000 0.00000 2.27378 A6 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90864 -0.00000 0.00000 0.00000 0.00000 1.90864 A14 1.92468 -0.00000 0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 0.00000 0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 -0.00000 0.00000 0.00000 0.00000 1.92038 A19 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A20 1.87278 0.00000 0.00000 0.00000 0.00000 1.87278 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 -0.00000 0.00000 -0.00000 -0.00000 1.89321 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 0.00000 0.00000 0.00000 0.00000 1.89622 A25 1.94583 -0.00000 0.00000 -0.00000 -0.00000 1.94583 A26 1.90580 0.00000 0.00000 0.00000 0.00000 1.90580 A27 2.14683 -0.00000 0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 0.00000 0.00000 0.00000 0.00000 2.10647 A29 2.02988 0.00000 0.00000 0.00000 0.00000 2.02988 A30 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 -0.00000 0.00000 0.00000 0.00000 1.92005 A33 1.89954 0.00000 0.00000 0.00000 0.00000 1.89954 A34 1.89642 0.00000 0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A38 2.19141 -0.00000 0.00000 -0.00000 -0.00000 2.19141 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04281 0.00000 0.00000 -0.00000 -0.00000 2.04281 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 2.05652 -0.00000 0.00000 -0.00000 -0.00000 2.05652 A44 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A47 2.20524 -0.00000 0.00000 -0.00000 -0.00000 2.20524 A48 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A50 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A51 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 A52 2.12154 -0.00000 0.00000 0.00000 0.00000 2.12154 A53 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A54 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A55 2.14389 -0.00000 0.00000 -0.00000 -0.00000 2.14389 A56 2.21243 0.00000 0.00000 0.00000 0.00000 2.21243 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A59 2.25462 -0.00000 0.00000 -0.00000 -0.00000 2.25462 A60 2.06896 -0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A62 2.12941 0.00000 0.00000 0.00000 0.00000 2.12941 A63 2.12514 -0.00000 0.00000 -0.00000 -0.00000 2.12514 A64 2.08552 0.00000 0.00000 0.00000 0.00000 2.08553 A65 2.07252 0.00000 0.00000 -0.00000 -0.00000 2.07252 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15824 0.00000 0.00000 0.00000 0.00000 2.15824 A69 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A70 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A71 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A72 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A73 2.07364 0.00000 0.00000 0.00000 0.00000 2.07364 A74 2.09917 -0.00000 0.00000 -0.00000 -0.00000 2.09917 A75 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A76 2.09886 0.00000 0.00000 0.00000 0.00000 2.09886 A77 2.09329 -0.00000 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3.13836 0.00000 0.00000 0.00000 0.00000 3.13837 D30 -0.92382 -0.00000 0.00000 -0.00001 -0.00001 -0.92383 D31 1.24464 -0.00000 0.00000 -0.00001 -0.00001 1.24463 D32 -2.99029 -0.00000 0.00000 -0.00001 -0.00001 -2.99030 D33 -2.99435 -0.00000 0.00000 -0.00001 -0.00001 -2.99436 D34 -0.82589 -0.00000 0.00000 -0.00001 -0.00001 -0.82590 D35 1.22236 -0.00000 0.00000 -0.00001 -0.00001 1.22235 D36 1.17279 0.00000 0.00000 -0.00001 -0.00001 1.17278 D37 -2.94194 0.00000 0.00000 -0.00001 -0.00001 -2.94194 D38 -0.89369 0.00000 0.00000 -0.00001 -0.00001 -0.89369 D39 1.16673 0.00000 0.00000 -0.00000 -0.00000 1.16673 D40 -0.91777 -0.00000 0.00000 -0.00000 -0.00000 -0.91777 D41 -3.01880 -0.00000 0.00000 -0.00000 -0.00000 -3.01880 D42 -3.06523 0.00000 0.00000 -0.00000 -0.00000 -3.06523 D43 1.13345 0.00000 0.00000 -0.00000 -0.00000 1.13345 D44 -0.96757 0.00000 0.00000 -0.00000 -0.00000 -0.96757 D45 -0.95882 -0.00000 0.00000 -0.00000 -0.00000 -0.95882 D46 -3.04332 -0.00000 0.00000 -0.00000 -0.00000 -3.04332 D47 1.13884 -0.00000 0.00000 -0.00000 -0.00000 1.13883 D48 -3.09552 -0.00000 0.00000 -0.00000 -0.00000 -3.09552 D49 0.05007 -0.00000 0.00000 -0.00000 -0.00000 0.05007 D50 1.12704 -0.00000 0.00000 -0.00000 -0.00000 1.12704 D51 -2.01055 -0.00000 0.00000 -0.00000 -0.00000 -2.01055 D52 -0.98595 -0.00000 0.00000 -0.00000 -0.00000 -0.98595 D53 2.15964 0.00000 0.00000 -0.00000 -0.00000 2.15964 D54 1.12689 0.00000 0.00000 -0.00000 -0.00000 1.12689 D55 -0.97567 0.00000 0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06442 0.00000 0.00000 -0.00000 -0.00000 -3.06443 D57 -1.06918 -0.00000 0.00000 -0.00000 -0.00000 -1.06918 D58 3.11144 -0.00000 0.00000 -0.00000 -0.00000 3.11144 D59 1.02269 -0.00000 0.00000 -0.00000 -0.00000 1.02268 D60 -3.11721 -0.00000 0.00000 -0.00000 -0.00000 -3.11721 D61 1.06342 -0.00000 0.00000 -0.00000 -0.00000 1.06342 D62 -1.02534 -0.00000 0.00000 -0.00000 -0.00000 -1.02534 D63 1.91817 -0.00000 0.00000 -0.00002 -0.00002 1.91814 D64 -1.25073 -0.00000 0.00000 -0.00002 -0.00002 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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 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D86 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D87 -3.14025 0.00000 0.00000 0.00001 0.00001 -3.14024 D88 -0.00187 0.00000 0.00000 -0.00000 -0.00000 -0.00187 D89 -3.11783 0.00000 0.00000 -0.00004 -0.00004 -3.11787 D90 0.02402 -0.00000 0.00000 -0.00004 -0.00004 0.02398 D91 0.02270 -0.00000 0.00000 -0.00004 -0.00004 0.02266 D92 -3.11863 -0.00000 0.00000 -0.00004 -0.00004 -3.11867 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 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 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 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D101 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D102 0.00215 -0.00000 0.00000 -0.00001 -0.00001 0.00215 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.13970 0.00000 0.00000 -0.00000 -0.00000 -3.13970 D105 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D106 0.00074 0.00000 0.00000 0.00000 0.00000 0.00075 D107 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D108 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14059 D109 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D111 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D112 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D113 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D114 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 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 0.000270 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.798541D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701737 2.561323 2 9 0 -3.564252 -1.135673 1.728416 3 9 0 -6.998792 -1.092821 -1.443583 4 8 0 -0.864750 0.296296 -1.249946 5 7 0 -2.135538 2.031955 0.742254 6 7 0 1.550929 -1.020037 0.227143 7 7 0 -1.833475 2.739991 -0.366230 8 7 0 -3.515280 3.729872 0.759073 9 7 0 8.659209 0.911917 -1.677974 10 6 0 -1.554883 -0.207046 -0.135178 11 6 0 -0.884125 -1.560252 0.255162 12 6 0 -1.433984 0.798784 1.032377 13 6 0 -3.029924 -0.450648 -0.476128 14 6 0 -0.801600 -2.504693 -0.945164 15 6 0 0.479669 -1.381908 0.865323 16 6 0 -3.962320 -0.898768 0.459997 17 6 0 -3.507811 -0.232445 -1.769785 18 6 0 2.650900 -0.965744 1.052944 19 6 0 -5.297006 -1.122097 0.166918 20 6 0 -4.838935 -0.442693 -2.115117 21 6 0 -3.139784 2.632594 1.396900 22 6 0 2.402113 -1.304588 2.359960 23 6 0 -5.712457 -0.884509 -1.134392 24 6 0 3.947702 -0.566699 0.488185 25 6 0 -2.690759 3.745948 -0.312999 26 6 0 5.110923 -0.519166 1.271032 27 6 0 4.033293 -0.222393 -0.868550 28 6 0 6.322950 -0.139945 0.719955 29 6 0 5.240463 0.158351 -1.431438 30 6 0 6.394720 0.201790 -0.638269 31 6 0 7.643036 0.593276 -1.211459 32 1 0 -1.525459 -2.012160 1.018088 33 1 0 -0.376796 1.029786 1.186582 34 1 0 -1.850146 0.392413 1.954147 35 1 0 -0.146591 -2.087118 -1.711245 36 1 0 -1.792573 -2.665224 -1.377412 37 1 0 -0.401439 -3.472639 -0.632672 38 1 0 -1.066352 1.250187 -1.305884 39 1 0 -2.801642 0.105046 -2.520010 40 1 0 -5.984063 -1.468865 0.929511 41 1 0 -5.197491 -0.270188 -3.123581 42 1 0 -3.552498 2.246620 2.318689 43 1 0 3.084736 -1.344325 3.196732 44 1 0 -2.712126 4.513934 -1.074121 45 1 0 5.076426 -0.781550 2.323157 46 1 0 3.134895 -0.257855 -1.474230 47 1 0 7.216271 -0.107070 1.334348 48 1 0 5.295638 0.422913 -2.482077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430787 0.000000 3 F 8.744295 4.675413 0.000000 4 O 4.596430 4.267141 6.292346 0.000000 5 N 5.057579 3.612147 6.180077 2.931941 0.000000 6 N 2.560016 5.332192 8.711737 3.122503 4.813526 7 N 5.914120 4.733276 6.521628 2.773270 1.349552 8 N 7.137786 4.961407 6.343888 4.780263 2.187897 9 N 9.346088 12.853370 15.787556 9.553428 11.119287 10 C 3.849720 2.893596 5.668569 1.404402 2.473899 11 C 2.830306 3.087689 6.363441 2.390083 3.835002 12 C 3.655485 2.960512 6.377745 2.405311 1.448123 13 C 5.008341 2.369553 4.135248 2.417581 2.906492 14 C 3.917834 4.080991 6.375500 2.818229 5.020751 15 C 1.747025 4.142325 7.832114 3.016321 4.302199 16 C 5.222230 1.350359 3.589072 3.734572 3.464959 17 C 6.249092 3.613367 3.610208 2.745100 3.649792 18 C 2.535378 6.254059 9.968218 4.388148 5.656211 19 C 6.530112 2.332573 2.343213 4.864591 4.502659 20 C 7.395733 4.108258 2.353425 4.133857 4.647236 21 C 5.939459 3.806562 6.069514 4.199984 1.340835 22 C 1.710515 6.002074 10.143412 5.125099 5.860015 23 C 7.489788 3.587972 1.339272 4.990784 4.982160 24 C 3.975909 7.634877 11.128084 5.188983 6.619921 25 C 7.055619 5.362890 6.576554 4.014010 2.087965 26 C 4.698509 8.709072 12.423503 6.536740 7.700586 27 C 4.972800 8.080903 11.081300 4.940174 6.762488 28 C 6.072992 9.988255 13.529881 7.465510 8.732907 29 C 6.289769 9.443632 12.303047 6.109467 7.914589 30 C 6.761450 10.323329 13.480012 7.285807 8.832930 31 C 8.185782 11.714752 14.740418 8.513054 10.075083 32 H 2.767356 2.330122 6.071440 3.302950 4.099164 33 H 3.259155 3.891359 7.434653 2.590902 2.072425 34 H 3.393798 2.307414 6.345002 3.353573 2.058697 35 H 4.382722 4.941348 6.929137 2.531641 5.190600 36 H 4.786390 3.889029 5.438893 3.106075 5.164697 37 H 3.829469 4.586887 7.060183 3.847149 5.932797 38 H 5.193299 4.597696 6.379850 0.976566 2.439095 39 H 6.457758 4.491112 4.495514 2.324047 3.846952 40 H 6.933423 2.569971 2.608191 5.837225 5.205953 41 H 8.351462 5.192149 2.596884 4.754372 5.442434 42 H 5.845067 3.433433 6.097827 4.874722 2.130494 43 H 2.445364 6.812380 11.102851 6.169523 6.683935 44 H 7.990075 6.363835 7.067370 4.607840 3.129200 45 H 4.429049 8.668358 12.652909 7.016152 7.901107 46 H 4.904639 7.477037 10.168074 4.044075 6.159018 47 H 6.771536 10.836650 14.517460 8.493773 9.611573 48 H 7.113905 9.932527 12.430967 6.283674 8.258796 6 7 8 9 10 6 N 0.000000 7 N 5.093534 0.000000 8 N 6.964988 2.252696 0.000000 9 N 7.608519 10.731214 12.731781 0.000000 10 C 3.230835 2.969179 4.488003 10.390379 0.000000 11 C 2.494415 4.447412 5.929782 10.046086 1.559951 12 C 3.586951 2.425691 3.605241 10.451381 1.545800 13 C 4.669369 3.409361 4.386119 11.829490 1.533406 14 C 3.018758 5.376489 7.009870 10.085491 2.550037 15 C 1.298392 4.884405 6.488544 8.867630 2.553567 16 C 5.519496 4.295951 4.659786 12.928747 2.574581 17 C 5.495350 3.689003 4.700547 12.221063 2.546864 18 C 1.376529 5.988000 7.756091 6.861727 4.435749 19 C 6.848961 5.214980 5.202577 14.223810 3.864204 20 C 6.830071 4.713902 5.236729 13.572986 3.841964 21 C 6.059111 2.196953 1.323571 12.313887 3.594820 22 C 2.313956 6.459948 7.932476 7.769752 4.805011 23 C 7.391138 5.364101 5.450258 14.493703 4.329297 24 C 2.453197 6.714627 8.615683 5.392295 5.549447 25 C 6.402989 1.322769 1.352565 11.777803 4.116794 26 C 3.743545 7.843940 9.629528 4.830628 6.819664 27 C 2.828234 6.591434 8.674705 4.831245 5.636114 28 C 4.877459 8.717861 10.572029 3.509213 7.924393 29 C 4.213330 7.605270 9.706552 3.509482 6.927520 30 C 5.069922 8.615084 10.611693 2.590980 7.975991 31 C 6.464218 9.753310 11.757093 1.162659 9.295192 32 H 3.327772 4.959248 6.082550 10.933729 2.142270 33 H 2.972948 2.730923 4.162129 9.479924 2.159790 34 H 4.067538 3.300840 3.916569 11.131429 2.193584 35 H 2.788832 5.287307 7.161557 9.302550 2.828770 36 H 4.057122 5.499137 6.959134 11.051064 2.764467 37 H 3.250582 6.381104 7.969262 10.119898 3.498861 38 H 3.788700 1.921182 4.050942 9.738553 1.932031 39 H 5.268542 3.538227 4.939740 11.520034 2.709102 40 H 7.580954 6.051511 5.757674 15.062952 4.726879 41 H 7.571710 5.289684 5.822827 13.981963 4.712020 42 H 6.410193 3.226026 2.152633 12.918225 4.004049 43 H 3.358003 7.318820 8.674668 7.741326 5.824181 44 H 7.105755 2.102383 2.149514 11.943468 4.950604 45 H 4.108440 8.208580 9.829379 5.631448 7.095613 46 H 2.446332 5.907575 8.069352 5.650480 4.877465 47 H 5.844272 9.638238 11.411365 3.492060 8.893967 48 H 4.841985 7.789089 9.953558 3.492752 7.268729 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526596 0.000000 14 C 1.529563 3.901735 3.066680 0.000000 15 C 1.504671 2.906096 3.870914 2.485992 0.000000 16 C 3.155123 3.098674 1.395172 3.813610 4.486533 17 C 3.570324 3.635423 1.396258 3.628593 4.915797 18 C 3.672370 4.449749 5.905519 4.275577 2.218702 19 C 4.435458 4.400198 2.450309 4.832905 5.824538 20 C 4.744226 4.800174 2.441079 4.681955 6.168686 21 C 4.896072 2.530906 3.609249 6.110980 5.431320 22 C 3.910869 4.571903 6.187054 4.756877 2.436332 23 C 5.069545 5.082686 2.795985 5.174681 6.526002 24 C 4.938420 5.578820 7.044900 5.325990 3.582464 25 C 5.634047 3.474952 4.213438 6.560416 6.142879 26 C 6.168991 6.680551 8.326503 6.619046 4.728365 27 C 5.218581 5.877708 7.077791 5.347050 4.120562 28 C 7.360383 7.819773 9.434161 7.689204 5.975578 29 C 6.580942 7.143444 8.347623 6.620785 5.505694 30 C 7.542188 8.027209 9.448592 7.694560 6.305293 31 C 8.916340 9.352504 10.749072 8.998900 7.715452 32 H 1.094343 2.812468 2.633327 2.149632 2.107390 33 H 2.798789 1.093064 3.463434 4.149378 2.579342 34 H 2.762724 1.089948 2.829993 4.230682 3.124386 35 H 2.165248 4.184886 3.537959 1.091002 2.743760 36 H 2.170609 4.234976 2.692155 1.092994 3.440907 37 H 2.162975 4.699319 4.008226 1.093023 2.718731 38 H 3.220037 2.409643 2.727077 3.781446 3.745964 39 H 3.761871 3.869266 2.130343 3.645689 4.943533 40 H 5.145140 5.084882 3.426299 5.607608 6.464635 41 H 5.628969 5.707772 3.426356 5.390952 7.026907 42 H 5.086318 2.870353 3.919099 6.387108 5.615769 43 H 4.944826 5.449420 7.188715 5.797012 3.496177 44 H 6.481074 4.457951 5.010555 7.275154 6.979252 45 H 6.356976 6.822684 8.582447 6.942790 4.859618 46 H 4.565037 5.317352 6.248070 4.563353 3.713116 47 H 8.300168 8.702797 10.410590 8.673582 6.872191 48 H 7.043784 7.601348 8.608247 6.936086 6.136450 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640087 6.814342 0.000000 19 C 1.384615 2.782718 7.998669 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744980 4.286232 6.826300 4.501574 4.967773 22 C 6.654364 7.289135 1.372954 8.007445 8.555814 23 C 2.367544 2.385241 8.645044 1.386527 1.385664 24 C 7.917039 7.797103 1.469654 9.266947 9.165017 25 C 4.877272 4.314790 7.252528 5.542627 5.040536 26 C 9.117325 9.143925 2.509722 10.483682 10.510543 27 C 8.133409 7.594773 2.481072 9.430596 8.962080 28 C 10.316500 10.141559 3.778462 11.674496 11.520285 29 C 9.454430 8.763533 3.760529 10.734643 10.120422 30 C 10.473094 9.976423 4.270775 11.793959 11.348632 31 C 11.819655 11.195308 5.699077 13.125818 12.557444 32 H 2.736676 3.856078 4.305599 3.967527 4.822791 33 H 4.135605 4.487381 3.628628 5.466149 5.742830 34 H 2.891524 4.123829 4.787084 4.167586 5.117535 35 H 4.548214 3.839406 4.089520 5.566465 4.988520 36 H 3.347274 3.002401 5.342220 4.128832 3.842417 37 H 4.527539 4.630489 4.294485 5.489169 5.574010 38 H 4.015342 2.893808 4.928731 5.069054 4.213440 39 H 3.351904 1.084164 6.606271 3.866821 2.148143 40 H 2.152417 3.866103 8.650489 1.083440 3.410881 41 H 3.842238 2.165457 8.917645 3.400447 1.084121 42 H 3.676432 4.781567 7.099545 4.361385 5.342842 43 H 7.572927 8.328519 2.219766 8.915310 9.581922 44 H 5.763146 4.862631 7.956967 6.323499 5.493191 45 H 9.229520 9.525902 2.744184 10.600634 10.868647 46 H 7.383933 6.649327 2.668701 8.633496 8.001679 47 H 11.240648 11.165003 4.653936 12.608540 12.543502 48 H 9.803695 8.856499 4.628107 11.027618 10.178089 21 22 23 24 25 21 C 0.000000 22 C 6.865967 0.000000 23 C 5.039455 8.844955 0.000000 24 C 7.829028 2.537098 9.800634 0.000000 25 C 2.089242 7.654408 5.589855 7.956756 0.000000 26 C 8.833097 3.023293 11.093471 1.402923 9.031422 27 C 8.045884 3.775602 9.771833 1.402355 7.827467 28 C 9.883752 4.406696 12.200164 2.424385 9.869858 29 C 9.184221 4.956927 11.006465 2.425259 8.776448 30 C 10.047760 5.215310 12.165933 2.801316 9.757704 31 C 11.279696 6.619984 13.437224 4.229636 10.841304 32 H 4.931864 4.210357 4.841045 5.685565 6.023746 33 H 3.201145 3.814243 6.125417 4.662381 3.870491 34 H 2.644258 4.596325 5.107549 6.056730 4.134341 35 H 6.394955 4.866514 5.723451 4.890030 6.515561 36 H 6.130144 5.780543 4.312250 6.390227 6.560704 37 H 6.992251 4.638556 5.929339 5.349377 7.579655 38 H 3.676303 5.656460 5.115919 5.626765 3.139003 39 H 4.673866 7.271881 3.372240 7.419846 4.259033 40 H 5.013017 8.508885 2.162160 9.982415 6.291578 41 H 5.752829 9.428318 2.144633 9.837038 5.505672 42 H 1.081205 6.933266 5.137428 8.216964 3.149026 43 H 7.602626 1.080619 9.816347 2.947141 8.460817 44 H 3.135008 8.473698 6.176473 8.520970 1.081465 45 H 8.945414 2.725229 11.329839 2.165018 9.368922 46 H 7.481289 4.041489 8.876026 2.146418 7.163598 47 H 10.712495 5.065772 13.185261 3.407462 10.756799 48 H 9.543872 5.899328 11.167084 3.408624 8.917959 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136969 8.074132 7.515917 8.388941 33 H 5.702757 5.023982 6.817082 6.258356 7.061805 34 H 7.053659 6.554422 8.282882 7.860897 8.644928 35 H 6.244509 4.653897 7.180332 5.843011 7.012783 36 H 7.699225 6.337750 8.754295 7.578858 8.706197 37 H 6.537065 5.503325 7.625867 6.756714 7.725881 38 H 6.923138 5.325987 7.787058 6.401858 7.563891 39 H 8.796041 7.039238 9.685844 8.115620 9.387406 40 H 11.140793 10.253493 12.380328 11.584986 12.589015 41 H 11.208836 9.502358 12.145381 10.582905 11.865028 42 H 9.154344 8.590619 10.284752 9.784707 10.576960 43 H 2.914557 4.322615 4.250999 5.322138 5.296574 44 H 9.593328 8.244740 10.320364 9.074274 10.085594 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788793 0.000000 33 H 8.382054 3.255956 0.000000 34 H 10.009091 2.600692 1.779371 0.000000 35 H 8.253035 3.058782 4.262098 4.741863 0.000000 36 H 9.983790 2.497251 4.715038 4.522360 1.776205 37 H 9.032178 2.474152 4.856143 4.871243 1.774242 38 H 8.734637 4.031690 2.595467 3.460911 3.485381 39 H 10.537645 4.316172 4.524804 4.583231 3.536804 40 H 13.947544 4.492456 6.144167 4.647957 6.436762 41 H 13.010799 5.802732 6.595948 6.117767 5.550452 42 H 11.854765 4.892612 3.584332 2.543418 6.828019 43 H 6.630576 5.142605 4.653956 5.377112 5.922959 44 H 11.073382 6.955244 4.764854 5.186555 7.110681 45 H 4.579426 6.841235 5.857505 7.035038 6.727616 46 H 4.595302 5.568495 4.590197 6.085002 3.764376 47 H 2.674648 8.952499 7.679124 9.101294 8.210235 48 H 2.674653 8.044135 6.782614 8.410900 6.042540 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982832 4.816680 0.000000 39 H 3.161984 4.703494 2.407630 0.000000 40 H 4.931710 6.133614 6.047653 4.950171 0.000000 41 H 4.514285 6.281913 4.762548 2.499037 4.299195 42 H 6.394115 7.165865 4.506809 5.344449 4.652650 43 H 6.815842 5.598881 6.651058 8.332542 9.348738 44 H 7.244161 8.325834 3.662558 4.640787 7.107320 45 H 8.026555 6.781290 7.418330 9.290117 11.169112 46 H 5.484956 4.852702 4.466879 6.038860 9.507887 47 H 9.749721 8.557203 8.798569 10.735905 13.276566 48 H 7.810224 7.145090 6.522479 8.103606 11.935217 41 42 43 44 45 41 H 0.000000 42 H 6.217606 0.000000 43 H 10.473557 7.597283 0.000000 44 H 5.767595 4.166306 9.282402 0.000000 45 H 11.639665 9.144843 2.246482 10.012252 0.000000 46 H 8.494067 8.085781 4.795917 7.557626 4.296970 47 H 13.190952 11.066850 4.697751 11.212826 2.451857 48 H 10.535543 10.230483 6.345084 9.101818 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760242 0.0623321 0.0596373 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4208771985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2803. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2803. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3370 448. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000512 -0.000002902 -0.000001979 2 9 0.000000327 -0.000002228 -0.000000675 3 9 -0.000000126 0.000001160 -0.000000182 4 8 -0.000000230 0.000001377 0.000000576 5 7 0.000000055 -0.000000932 0.000002570 6 7 0.000000085 -0.000000198 -0.000001295 7 7 -0.000000409 0.000000218 0.000003690 8 7 -0.000000271 -0.000000913 0.000004813 9 7 -0.000000316 0.000002481 -0.000000008 10 6 -0.000000025 -0.000000011 0.000000140 11 6 0.000000089 -0.000000313 -0.000001575 12 6 0.000000016 -0.000001230 0.000001268 13 6 -0.000000011 0.000000310 0.000000005 14 6 0.000000042 0.000001024 -0.000002609 15 6 0.000000208 -0.000000981 -0.000001516 16 6 0.000000064 -0.000000806 -0.000000467 17 6 -0.000000167 0.000001753 0.000000389 18 6 0.000000179 -0.000001034 -0.000001323 19 6 0.000000104 -0.000000547 -0.000000492 20 6 -0.000000316 0.000002055 0.000000266 21 6 0.000000183 -0.000002078 0.000003607 22 6 0.000000351 -0.000002595 -0.000001675 23 6 -0.000000063 0.000000887 -0.000000056 24 6 0.000000053 -0.000000326 -0.000001123 25 6 -0.000000144 0.000000083 0.000004595 26 6 0.000000292 -0.000001116 -0.000001172 27 6 -0.000000105 0.000001247 -0.000000721 28 6 0.000000134 -0.000000411 -0.000000985 29 6 -0.000000158 0.000001982 -0.000000406 30 6 -0.000000117 0.000001128 -0.000000470 31 6 -0.000000200 0.000001870 -0.000000290 32 1 0.000000274 -0.000001301 -0.000001993 33 1 0.000000043 -0.000001407 0.000001326 34 1 0.000000260 -0.000002373 0.000000811 35 1 -0.000000093 0.000001921 -0.000002264 36 1 -0.000000017 0.000001429 -0.000002693 37 1 0.000000150 0.000000670 -0.000003805 38 1 -0.000000246 0.000001384 0.000001633 39 1 -0.000000359 0.000002654 0.000000589 40 1 0.000000229 -0.000001470 -0.000000766 41 1 -0.000000404 0.000003197 0.000000497 42 1 0.000000141 -0.000002901 0.000003205 43 1 0.000000482 -0.000003471 -0.000001844 44 1 -0.000000476 0.000001061 0.000005612 45 1 0.000000416 -0.000002335 -0.000001471 46 1 -0.000000216 0.000001876 -0.000000603 47 1 0.000000159 -0.000001067 -0.000001010 48 1 -0.000000378 0.000003178 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005612 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 0.000000246 RMS 0.000000043 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 78 DE= -5.05D-11 DEPred=-4.80D-12 R= 1.05D+01 Trust test= 1.05D+01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00189 0.00260 0.00389 0.00471 Eigenvalues --- 0.00564 0.01006 0.01249 0.01428 0.01521 Eigenvalues --- 0.01814 0.01928 0.01963 0.02064 0.02074 Eigenvalues --- 0.02137 0.02157 0.02169 0.02173 0.02198 Eigenvalues --- 0.02204 0.02209 0.02219 0.02232 0.02239 Eigenvalues --- 0.02251 0.02269 0.02277 0.02295 0.02485 Eigenvalues --- 0.02523 0.02732 0.02922 0.03913 0.04745 Eigenvalues --- 0.04876 0.04967 0.05536 0.05612 0.05698 Eigenvalues --- 0.05789 0.05918 0.06450 0.06706 0.07232 Eigenvalues --- 0.07502 0.08180 0.08928 0.09339 0.12325 Eigenvalues --- 0.13713 0.14540 0.15191 0.15963 0.15991 Eigenvalues --- 0.15998 0.16003 0.16006 0.16022 0.16028 Eigenvalues --- 0.16045 0.16129 0.16629 0.16821 0.17309 Eigenvalues --- 0.17963 0.18702 0.19708 0.21280 0.21939 Eigenvalues --- 0.22527 0.22801 0.23292 0.23750 0.24173 Eigenvalues --- 0.24385 0.24582 0.24830 0.24992 0.25068 Eigenvalues --- 0.25240 0.25830 0.25910 0.26785 0.27781 Eigenvalues --- 0.28334 0.29129 0.29410 0.30875 0.31874 Eigenvalues --- 0.32169 0.32914 0.33696 0.34450 0.34487 Eigenvalues --- 0.34549 0.34623 0.34787 0.35196 0.35355 Eigenvalues --- 0.35410 0.35455 0.35464 0.35524 0.35585 Eigenvalues --- 0.35644 0.35699 0.35944 0.36109 0.36234 Eigenvalues --- 0.37325 0.41258 0.42037 0.42696 0.42980 Eigenvalues --- 0.43283 0.44311 0.45215 0.46388 0.46438 Eigenvalues --- 0.46780 0.46889 0.47610 0.47710 0.48204 Eigenvalues --- 0.48878 0.49711 0.50554 0.52183 0.53392 Eigenvalues --- 0.53668 0.55160 0.56588 0.57541 0.61413 Eigenvalues --- 0.63321 0.65997 1.27389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.84210151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18519 0.81481 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 3.30140 -0.00000 -0.00000 0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 0.00000 -0.00000 0.00000 3.23241 R3 2.55181 0.00000 -0.00000 0.00000 0.00000 2.55181 R4 2.53086 -0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 -0.00000 0.00000 2.65393 R6 1.84544 -0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55028 -0.00000 -0.00000 0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 -0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 -0.00000 0.00000 2.50119 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 2.06801 -0.00000 -0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 0.00000 0.00000 2.61654 R30 2.62893 0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 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1.85529 A18 1.92038 0.00000 -0.00000 0.00000 -0.00000 1.92038 A19 1.90047 0.00000 -0.00000 0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 -0.00000 0.00000 -0.00000 1.87278 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 0.00000 0.00000 -0.00000 0.00000 1.89321 A23 1.87753 0.00000 0.00000 -0.00000 0.00000 1.87753 A24 1.89622 -0.00000 -0.00000 0.00000 -0.00000 1.89622 A25 1.94583 0.00000 0.00000 -0.00000 0.00000 1.94583 A26 1.90580 -0.00000 -0.00000 0.00000 0.00000 1.90580 A27 2.14683 0.00000 0.00000 -0.00000 0.00000 2.14683 A28 2.10647 -0.00000 -0.00000 0.00000 0.00000 2.10647 A29 2.02988 -0.00000 -0.00000 0.00000 -0.00000 2.02988 A30 1.92527 0.00000 -0.00000 0.00000 -0.00000 1.92527 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92005 0.00000 -0.00000 0.00000 0.00000 1.92005 A33 1.89954 -0.00000 -0.00000 0.00000 -0.00000 1.89954 A34 1.89642 -0.00000 0.00000 -0.00000 0.00000 1.89642 A35 1.89118 -0.00000 -0.00000 -0.00000 -0.00000 1.89118 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10891 -0.00000 -0.00000 0.00000 -0.00000 2.10891 A38 2.19141 0.00000 0.00000 -0.00000 0.00000 2.19141 A39 2.08243 -0.00000 -0.00000 0.00000 -0.00000 2.08243 A40 2.04281 0.00000 0.00000 -0.00000 0.00000 2.04281 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 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 A44 2.09267 -0.00000 -0.00000 0.00000 -0.00000 2.09267 A45 2.00047 -0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07748 -0.00000 -0.00000 0.00000 -0.00000 2.07748 A47 2.20524 0.00000 0.00000 0.00000 0.00000 2.20524 A48 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11054 A50 2.12402 -0.00000 -0.00000 0.00000 0.00000 2.12402 A51 2.06654 -0.00000 -0.00000 0.00000 0.00000 2.06654 A52 2.12154 -0.00000 -0.00000 -0.00000 -0.00000 2.12154 A53 2.09510 0.00000 0.00000 -0.00000 0.00000 2.09510 A54 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A55 2.14389 0.00000 0.00000 -0.00000 0.00000 2.14389 A56 2.21243 -0.00000 -0.00000 0.00000 -0.00000 2.21243 A57 1.92232 -0.00000 -0.00000 0.00000 -0.00000 1.92232 A58 2.10624 -0.00000 -0.00000 0.00000 -0.00000 2.10624 A59 2.25462 0.00000 0.00000 -0.00000 0.00000 2.25462 A60 2.06896 -0.00000 -0.00000 0.00000 0.00000 2.06896 A61 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A62 2.12941 0.00000 -0.00000 -0.00000 -0.00000 2.12941 A63 2.12514 0.00000 0.00000 -0.00000 0.00000 2.12514 A64 2.08553 -0.00000 -0.00000 0.00000 -0.00000 2.08552 A65 2.07252 -0.00000 0.00000 -0.00000 0.00000 2.07252 A66 2.00197 -0.00000 -0.00000 0.00000 -0.00000 2.00197 A67 2.12297 0.00000 0.00000 -0.00000 0.00000 2.12297 A68 2.15824 0.00000 -0.00000 0.00000 -0.00000 2.15824 A69 2.10955 0.00000 -0.00000 0.00000 -0.00000 2.10955 A70 2.10203 0.00000 0.00000 -0.00000 0.00000 2.10203 A71 2.07160 -0.00000 -0.00000 0.00000 -0.00000 2.07160 A72 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A73 2.07364 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.06342 D62 -1.02534 0.00000 0.00000 -0.00000 -0.00000 -1.02534 D63 1.91814 0.00000 0.00002 -0.00001 0.00001 1.91815 D64 -1.25075 0.00000 0.00002 -0.00001 0.00001 -1.25074 D65 -2.18493 0.00000 0.00002 -0.00001 0.00001 -2.18492 D66 0.92936 0.00000 0.00002 -0.00001 0.00001 0.92937 D67 -0.11977 0.00000 0.00002 -0.00001 0.00001 -0.11976 D68 2.99452 0.00000 0.00002 -0.00001 0.00001 2.99453 D69 -0.00176 0.00000 -0.00000 0.00000 0.00000 -0.00176 D70 3.14074 -0.00000 -0.00000 0.00000 0.00000 3.14074 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 -3.14149 0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D74 0.00842 0.00000 -0.00000 -0.00000 -0.00000 0.00842 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 0.00300 -0.00000 0.00000 -0.00000 0.00000 0.00300 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 0.00033 -0.00000 -0.00000 0.00000 -0.00000 0.00033 D86 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D87 -3.14024 -0.00000 -0.00000 0.00000 -0.00000 -3.14025 D88 -0.00187 -0.00000 0.00000 0.00000 0.00000 -0.00187 D89 -3.11787 0.00000 0.00003 0.00001 0.00003 -3.11783 D90 0.02398 0.00000 0.00003 0.00000 0.00004 0.02402 D91 0.02266 0.00000 0.00003 0.00000 0.00004 0.02270 D92 -3.11867 0.00000 0.00003 0.00000 0.00004 -3.11863 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 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 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 3.13805 -0.00000 -0.00000 0.00000 -0.00000 3.13805 D101 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14105 D102 0.00215 0.00000 0.00001 0.00000 0.00001 0.00215 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.13970 -0.00000 0.00000 0.00000 0.00000 -3.13970 D105 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 D106 0.00075 -0.00000 -0.00000 0.00000 -0.00000 0.00075 D107 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D108 -3.14059 0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D109 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D111 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D112 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D113 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D114 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D115 3.14041 -0.00000 -0.00000 0.00000 -0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14097 0.00000 -0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 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=-1.503415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701757 2.561325 2 9 0 -3.564250 -1.135656 1.728424 3 9 0 -6.998796 -1.092815 -1.443568 4 8 0 -0.864748 0.296278 -1.249954 5 7 0 -2.135524 2.031957 0.742236 6 7 0 1.550926 -1.020041 0.227148 7 7 0 -1.833462 2.739982 -0.366254 8 7 0 -3.515258 3.729881 0.759047 9 7 0 8.659192 0.911961 -1.677965 10 6 0 -1.554881 -0.207053 -0.135181 11 6 0 -0.884128 -1.560259 0.255167 12 6 0 -1.433975 0.798785 1.032367 13 6 0 -3.029923 -0.450651 -0.476126 14 6 0 -0.801605 -2.504706 -0.945154 15 6 0 0.479666 -1.381917 0.865327 16 6 0 -3.962320 -0.898760 0.460004 17 6 0 -3.507812 -0.232458 -1.769784 18 6 0 2.650898 -0.965754 1.052948 19 6 0 -5.297007 -1.122085 0.166930 20 6 0 -4.838937 -0.442703 -2.115112 21 6 0 -3.139764 2.632606 1.396882 22 6 0 2.402112 -1.304606 2.359963 23 6 0 -5.712460 -0.884507 -1.134382 24 6 0 3.947697 -0.566701 0.488190 25 6 0 -2.690741 3.745944 -0.313028 26 6 0 5.110929 -0.519212 1.271025 27 6 0 4.033275 -0.222342 -0.868532 28 6 0 6.322952 -0.139979 0.719948 29 6 0 5.240442 0.158414 -1.431419 30 6 0 6.394709 0.201811 -0.638262 31 6 0 7.643021 0.593310 -1.211451 32 1 0 -1.525464 -2.012161 1.018094 33 1 0 -0.376785 1.029782 1.186567 34 1 0 -1.850136 0.392421 1.954140 35 1 0 -0.146595 -2.087138 -1.711237 36 1 0 -1.792579 -2.665237 -1.377403 37 1 0 -0.401448 -3.472653 -0.632657 38 1 0 -1.066348 1.250170 -1.305899 39 1 0 -2.801643 0.105024 -2.520014 40 1 0 -5.984064 -1.468844 0.929527 41 1 0 -5.197494 -0.270205 -3.123577 42 1 0 -3.552477 2.246640 2.318676 43 1 0 3.084735 -1.344345 3.196734 44 1 0 -2.712108 4.513924 -1.074156 45 1 0 5.076443 -0.781640 2.323139 46 1 0 3.134870 -0.257771 -1.474203 47 1 0 7.216281 -0.107138 1.334332 48 1 0 5.295607 0.423018 -2.482048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430788 0.000000 3 F 8.744294 4.675413 0.000000 4 O 4.596439 4.267140 6.292346 0.000000 5 N 5.057593 3.612145 6.180078 2.931941 0.000000 6 N 2.560016 5.332187 8.711736 3.122500 4.813514 7 N 5.914135 4.733273 6.521627 2.773269 1.349552 8 N 7.137800 4.961405 6.343891 4.780263 2.187897 9 N 9.346088 12.853356 15.787548 9.553412 11.119247 10 C 3.849726 2.893595 5.668569 1.404402 2.473899 11 C 2.830306 3.087690 6.363441 2.390083 3.835002 12 C 3.655498 2.960511 6.377746 2.405311 1.448123 13 C 5.008345 2.369553 4.135248 2.417581 2.906492 14 C 3.917828 4.080996 6.375502 2.818227 5.020751 15 C 1.747025 4.142323 7.832113 3.016323 4.302198 16 C 5.222231 1.350359 3.589072 3.734572 3.464958 17 C 6.249094 3.613366 3.610208 2.745100 3.649794 18 C 2.535378 6.254055 9.968217 4.388149 5.656204 19 C 6.530112 2.332573 2.343213 4.864590 4.502659 20 C 7.395734 4.108258 2.353425 4.133857 4.647238 21 C 5.939473 3.806560 6.069518 4.199984 1.340835 22 C 1.710515 6.002072 10.143411 5.125106 5.860020 23 C 7.489788 3.587972 1.339272 4.990784 4.982161 24 C 3.975909 7.634870 11.128082 5.188979 6.619905 25 C 7.055634 5.362887 6.576553 4.014010 2.087965 26 C 4.698510 8.709072 12.423505 6.536748 7.700594 27 C 4.972799 8.080886 11.081290 4.940150 6.762435 28 C 6.072993 9.988252 13.529882 7.465512 8.732905 29 C 6.289768 9.443614 12.303036 6.109442 7.914532 30 C 6.761451 10.323318 13.480006 7.285795 8.832898 31 C 8.185782 11.714739 14.740411 8.513040 10.075046 32 H 2.767355 2.330124 6.071437 3.302950 4.099165 33 H 3.259171 3.891358 7.434653 2.590902 2.072425 34 H 3.393808 2.307413 6.345002 3.353574 2.058697 35 H 4.382717 4.941351 6.929141 2.531639 5.190598 36 H 4.786385 3.889036 5.438896 3.106072 5.164698 37 H 3.829458 4.586892 7.060185 3.847147 5.932797 38 H 5.193311 4.597695 6.379850 0.976566 2.439095 39 H 6.457762 4.491112 4.495514 2.324046 3.846955 40 H 6.933421 2.569971 2.608191 5.837224 5.205952 41 H 8.351463 5.192148 2.596884 4.754372 5.442437 42 H 5.845078 3.433433 6.097833 4.874723 2.130494 43 H 2.445364 6.812377 11.102850 6.169530 6.683942 44 H 7.990091 6.363832 7.067368 4.607839 3.129200 45 H 4.429053 8.668367 12.652917 7.016171 7.901142 46 H 4.904636 7.477012 10.168059 4.044033 6.158937 47 H 6.771538 10.836651 14.517463 8.493781 9.611585 48 H 7.113904 9.932503 12.430951 6.283637 8.258717 6 7 8 9 10 6 N 0.000000 7 N 5.093524 0.000000 8 N 6.964976 2.252696 0.000000 9 N 7.608517 10.731171 12.731729 0.000000 10 C 3.230830 2.969178 4.488003 10.390363 0.000000 11 C 2.494415 4.447412 5.929782 10.046085 1.559951 12 C 3.586940 2.425691 3.605241 10.451351 1.545800 13 C 4.669366 3.409359 4.386120 11.829478 1.533406 14 C 3.018762 5.376487 7.009871 10.085500 2.550037 15 C 1.298392 4.884405 6.488543 8.867629 2.553567 16 C 5.519493 4.295949 4.659786 12.928734 2.574581 17 C 5.495349 3.689003 4.700550 12.221052 2.546864 18 C 1.376529 5.987996 7.756084 6.861727 4.435747 19 C 6.848958 5.214978 5.202577 14.223800 3.864203 20 C 6.830069 4.713902 5.236733 13.572977 3.841964 21 C 6.059099 2.196953 1.323571 12.313841 3.594821 22 C 2.313956 6.459957 7.932481 7.769753 4.805014 23 C 7.391137 5.364099 5.450261 14.493694 4.329297 24 C 2.453197 6.714613 8.615664 5.392295 5.549441 25 C 6.402979 1.322769 1.352565 11.777754 4.116794 26 C 3.743545 7.843952 9.629538 4.830628 6.819668 27 C 2.828233 6.591377 8.674643 4.831245 5.636091 28 C 4.877458 8.717862 10.572026 3.509213 7.924393 29 C 4.213329 7.605209 9.706483 3.509482 6.927497 30 C 5.069921 8.615051 10.611654 2.590980 7.975979 31 C 6.464217 9.753271 11.757046 1.162659 9.295178 32 H 3.327773 4.959248 6.082551 10.933729 2.142270 33 H 2.972933 2.730923 4.162129 9.479889 2.159789 34 H 4.067527 3.300840 3.916569 11.131401 2.193584 35 H 2.788836 5.287304 7.161557 9.302558 2.828769 36 H 4.057126 5.499135 6.959136 11.051072 2.764467 37 H 3.250589 6.381102 7.969262 10.119916 3.498861 38 H 3.788695 1.921181 4.050942 9.738529 1.932031 39 H 5.268541 3.538228 4.939744 11.520023 2.709102 40 H 7.580952 6.051509 5.757673 15.062941 4.726879 41 H 7.571709 5.289685 5.822832 13.981955 4.712020 42 H 6.410180 3.226026 2.152633 12.918179 4.004050 43 H 3.358003 7.318830 8.674675 7.741329 5.824184 44 H 7.105746 2.102383 2.149514 11.943416 4.950604 45 H 4.108440 8.208620 9.829421 5.631448 7.095628 46 H 2.446330 5.907487 8.069261 5.650480 4.877429 47 H 5.844271 9.638254 11.411380 3.492060 8.893972 48 H 4.841984 7.789001 9.953461 3.492752 7.268697 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901735 3.066681 0.000000 15 C 1.504671 2.906095 3.870914 2.485992 0.000000 16 C 3.155123 3.098674 1.395172 3.813614 4.486532 17 C 3.570322 3.635424 1.396258 3.628593 4.915797 18 C 3.672370 4.449742 5.905517 4.275578 2.218702 19 C 4.435458 4.400198 2.450309 4.832909 5.824537 20 C 4.744225 4.800175 2.441079 4.681955 6.168686 21 C 4.896072 2.530906 3.609251 6.110981 5.431319 22 C 3.910869 4.571907 6.187055 4.756874 2.436332 23 C 5.069544 5.082686 2.795985 5.174683 6.526001 24 C 4.938420 5.578806 7.044896 5.325994 3.582464 25 C 5.634046 3.474952 4.213437 6.560415 6.142879 26 C 6.168991 6.680557 8.326506 6.619041 4.728365 27 C 5.218580 5.877665 7.077774 5.347068 4.120560 28 C 7.360382 7.819770 9.434161 7.689202 5.975578 29 C 6.580940 7.143400 8.347604 6.620801 5.505693 30 C 7.542186 8.027184 9.448582 7.694567 6.305292 31 C 8.916339 9.352476 10.749060 8.998908 7.715451 32 H 1.094343 2.812470 2.633326 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149376 2.579341 34 H 2.762724 1.089948 2.829993 4.230682 3.124383 35 H 2.165248 4.184884 3.537961 1.091002 2.743760 36 H 2.170609 4.234977 2.692157 1.092994 3.440907 37 H 2.162975 4.699319 4.008227 1.093024 2.718730 38 H 3.220037 2.409644 2.727076 3.781444 3.745966 39 H 3.761869 3.869267 2.130343 3.645686 4.943533 40 H 5.145140 5.084882 3.426299 5.607612 6.464634 41 H 5.628968 5.707773 3.426356 5.390952 7.026906 42 H 5.086318 2.870353 3.919102 6.387110 5.615766 43 H 4.944826 5.449425 7.188716 5.797009 3.496177 44 H 6.481073 4.457951 5.010554 7.275152 6.979253 45 H 6.356977 6.822710 8.582459 6.942777 4.859619 46 H 4.565034 5.317288 6.248043 4.563381 3.713113 47 H 8.300168 8.702805 10.410594 8.673575 6.872191 48 H 7.043781 7.601289 8.608222 6.936110 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640084 6.814342 0.000000 19 C 1.384615 2.782718 7.998667 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744980 4.286236 6.826291 4.501576 4.967778 22 C 6.654363 7.289137 1.372954 8.007444 8.555815 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917033 7.797101 1.469654 9.266942 9.165015 25 C 4.877270 4.314791 7.252523 5.542625 5.040538 26 C 9.117326 9.143929 2.509723 10.483683 10.510547 27 C 8.133393 7.594758 2.481071 9.430583 8.962069 28 C 10.316498 10.141561 3.778462 11.674495 11.520286 29 C 9.454413 8.763517 3.760529 10.734628 10.120409 30 C 10.473084 9.976415 4.270775 11.793951 11.348625 31 C 11.819643 11.195298 5.699077 13.125809 12.557436 32 H 2.736675 3.856075 4.305599 3.967525 4.822788 33 H 4.135605 4.487382 3.628620 5.466149 5.742830 34 H 2.891524 4.123830 4.787076 4.167586 5.117536 35 H 4.548218 3.839407 4.089522 5.566470 4.988522 36 H 3.347280 3.002400 5.342222 4.128838 3.842417 37 H 4.527543 4.630488 4.294488 5.489172 5.574009 38 H 4.015341 2.893808 4.928731 5.069053 4.213440 39 H 3.351904 1.084164 6.606272 3.866821 2.148143 40 H 2.152417 3.866103 8.650486 1.083440 3.410881 41 H 3.842238 2.165457 8.917646 3.400446 1.084121 42 H 3.676435 4.781572 7.099535 4.361389 5.342848 43 H 7.572926 8.328522 2.219766 8.915308 9.581923 44 H 5.763144 4.862632 7.956964 6.323496 5.493191 45 H 9.229529 9.525915 2.744185 10.600642 10.868657 46 H 7.383910 6.649303 2.668700 8.633476 8.001660 47 H 11.240651 11.165009 4.653936 12.608542 12.543507 48 H 9.803672 8.856475 4.628107 11.027598 10.178070 21 22 23 24 25 21 C 0.000000 22 C 6.865971 0.000000 23 C 5.039458 8.844954 0.000000 24 C 7.829009 2.537099 9.800631 0.000000 25 C 2.089243 7.654416 5.589855 7.956740 0.000000 26 C 8.833104 3.023295 11.093474 1.402923 9.031435 27 C 8.045826 3.775601 9.771821 1.402355 7.827405 28 C 9.883748 4.406698 12.200164 2.424385 9.869858 29 C 9.184159 4.956927 11.006452 2.425259 8.776379 30 C 10.047724 5.215311 12.165926 2.801316 9.757667 31 C 11.279654 6.619985 13.437215 4.229636 10.841259 32 H 4.931866 4.210357 4.841042 5.685565 6.023746 33 H 3.201145 3.814249 6.125417 4.662364 3.870492 34 H 2.644258 4.596326 5.107549 6.056715 4.134341 35 H 6.394954 4.866511 5.723455 4.890034 6.515559 36 H 6.130146 5.780541 4.312253 6.390231 6.560703 37 H 6.992252 4.638551 5.929340 5.349385 7.579654 38 H 3.676304 5.656468 5.115918 5.626759 3.139002 39 H 4.673870 7.271884 3.372240 7.419845 4.259035 40 H 5.013018 8.508882 2.162160 9.982410 6.291576 41 H 5.752834 9.428320 2.144633 9.837036 5.505674 42 H 1.081205 6.933266 5.137433 8.216944 3.149026 43 H 7.602631 1.080619 9.816346 2.947142 8.460826 44 H 3.135009 8.473707 6.176471 8.520955 1.081465 45 H 8.945451 2.725232 11.329848 2.165018 9.368966 46 H 7.481206 4.041487 8.876008 2.146418 7.163505 47 H 10.712506 5.065774 13.185264 3.407462 10.756817 48 H 9.543787 5.899327 11.167066 3.408624 8.917861 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136969 8.074132 7.515917 8.388941 33 H 5.702764 5.023931 6.817078 6.258305 7.061776 34 H 7.053662 6.554383 8.282877 7.860857 8.644903 35 H 6.244504 4.653915 7.180329 5.843028 7.012790 36 H 7.699221 6.337764 8.754293 7.578872 8.706203 37 H 6.537057 5.503356 7.625865 6.756744 7.725896 38 H 6.923149 5.325949 7.787061 6.401819 7.563872 39 H 8.796047 7.039224 9.685847 8.115604 9.387399 40 H 11.140794 10.253481 12.380325 11.584972 12.589006 41 H 11.208840 9.502348 12.145383 10.582893 11.865023 42 H 9.154349 8.590565 10.284745 9.784648 10.576924 43 H 2.914560 4.322616 4.251002 5.322139 5.296576 44 H 9.593343 8.244676 10.320365 9.074203 10.085556 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788793 0.000000 33 H 8.382022 3.255958 0.000000 34 H 10.009064 2.600694 1.779371 0.000000 35 H 8.253042 3.058782 4.262094 4.741862 0.000000 36 H 9.983797 2.497251 4.715037 4.522363 1.776206 37 H 9.032194 2.474152 4.856141 4.871244 1.774242 38 H 8.734614 4.031691 2.595468 3.460912 3.485379 39 H 10.537636 4.316168 4.524805 4.583232 3.536803 40 H 13.947534 4.492455 6.144166 4.647956 6.436767 41 H 13.010792 5.802728 6.595949 6.117768 5.550453 42 H 11.854723 4.892615 3.584331 2.543418 6.828020 43 H 6.630579 5.142605 4.653963 5.377113 5.922956 44 H 11.073335 6.955244 4.764855 5.186556 7.110678 45 H 4.579426 6.841235 5.857537 7.035060 6.727602 46 H 4.595302 5.568495 4.590121 6.084946 3.764409 47 H 2.674648 8.952499 7.679133 9.101299 8.210227 48 H 2.674653 8.044135 6.782546 8.410847 6.042565 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982830 4.816679 0.000000 39 H 3.161980 4.703491 2.407631 0.000000 40 H 4.931717 6.133618 6.047652 4.950171 0.000000 41 H 4.514283 6.281912 4.762548 2.499037 4.299195 42 H 6.394120 7.165868 4.506810 5.344454 4.652652 43 H 6.815839 5.598875 6.651067 8.332546 9.348735 44 H 7.244159 8.325832 3.662557 4.640789 7.107317 45 H 8.026543 6.781266 7.418358 9.290131 11.169119 46 H 5.484980 4.852752 4.466816 6.038835 9.507869 47 H 9.749714 8.557192 8.798582 10.735912 13.276567 48 H 7.810246 7.145134 6.522421 8.103581 11.935199 41 42 43 44 45 41 H 0.000000 42 H 6.217612 0.000000 43 H 10.473558 7.597285 0.000000 44 H 5.767596 4.166306 9.282413 0.000000 45 H 11.639676 9.144876 2.246487 10.012299 0.000000 46 H 8.494050 8.085704 4.795915 7.557530 4.296970 47 H 13.190958 11.066858 4.697755 11.212847 2.451857 48 H 10.535525 10.230403 6.345084 9.101712 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760238 0.0623323 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4214524670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2287 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2871 1261. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000462 -0.000002897 -0.000001968 2 9 0.000000300 -0.000002230 -0.000000701 3 9 -0.000000132 0.000001158 -0.000000180 4 8 -0.000000206 0.000001343 0.000000560 5 7 -0.000000089 -0.000000945 0.000002753 6 7 0.000000083 -0.000000178 -0.000001293 7 7 -0.000000246 0.000000227 0.000003528 8 7 -0.000000235 -0.000001093 0.000004945 9 7 -0.000000293 0.000002469 -0.000000038 10 6 -0.000000027 0.000000019 0.000000136 11 6 0.000000113 -0.000000361 -0.000001557 12 6 0.000000071 -0.000001272 0.000001255 13 6 -0.000000067 0.000000318 -0.000000051 14 6 0.000000049 0.000000998 -0.000002654 15 6 0.000000195 -0.000000986 -0.000001507 16 6 0.000000111 -0.000000805 -0.000000419 17 6 -0.000000181 0.000001756 0.000000395 18 6 0.000000183 -0.000001050 -0.000001361 19 6 0.000000140 -0.000000568 -0.000000405 20 6 -0.000000263 0.000002074 0.000000253 21 6 0.000000098 -0.000001947 0.000003538 22 6 0.000000407 -0.000002565 -0.000001673 23 6 -0.000000124 0.000000892 -0.000000135 24 6 0.000000118 -0.000000305 -0.000001085 25 6 -0.000000219 0.000000146 0.000004646 26 6 0.000000211 -0.000001128 -0.000001157 27 6 -0.000000099 0.000001245 -0.000000746 28 6 0.000000110 -0.000000419 -0.000000868 29 6 -0.000000239 0.000001948 -0.000000437 30 6 -0.000000116 0.000001144 -0.000000560 31 6 -0.000000190 0.000001881 -0.000000256 32 1 0.000000287 -0.000001279 -0.000001992 33 1 0.000000062 -0.000001402 0.000001330 34 1 0.000000264 -0.000002356 0.000000774 35 1 -0.000000102 0.000001916 -0.000002252 36 1 -0.000000001 0.000001435 -0.000002684 37 1 0.000000139 0.000000676 -0.000003802 38 1 -0.000000257 0.000001399 0.000001662 39 1 -0.000000360 0.000002662 0.000000606 40 1 0.000000210 -0.000001483 -0.000000759 41 1 -0.000000421 0.000003198 0.000000493 42 1 0.000000173 -0.000002879 0.000003129 43 1 0.000000519 -0.000003467 -0.000001845 44 1 -0.000000460 0.000001056 0.000005601 45 1 0.000000382 -0.000002318 -0.000001481 46 1 -0.000000181 0.000001862 -0.000000606 47 1 0.000000188 -0.000001052 -0.000000994 48 1 -0.000000370 0.000003162 -0.000000138 ------------------------------------------------------------------- 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 0.000000117 RMS 0.000000020 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 79 DE= 2.18D-11 DEPred=-1.50D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00197 0.00296 0.00373 0.00486 Eigenvalues --- 0.00563 0.01002 0.01253 0.01428 0.01519 Eigenvalues --- 0.01813 0.01927 0.01963 0.02064 0.02074 Eigenvalues --- 0.02137 0.02158 0.02171 0.02171 0.02198 Eigenvalues --- 0.02202 0.02209 0.02219 0.02233 0.02239 Eigenvalues --- 0.02251 0.02269 0.02277 0.02295 0.02485 Eigenvalues --- 0.02523 0.02731 0.02924 0.03897 0.04732 Eigenvalues --- 0.04853 0.04962 0.05528 0.05613 0.05700 Eigenvalues --- 0.05780 0.05911 0.06442 0.06720 0.07272 Eigenvalues --- 0.07531 0.08172 0.08982 0.09330 0.12305 Eigenvalues --- 0.13602 0.14696 0.15148 0.15941 0.15982 Eigenvalues --- 0.15998 0.16003 0.16006 0.16019 0.16028 Eigenvalues --- 0.16035 0.16126 0.16611 0.16819 0.17252 Eigenvalues --- 0.17913 0.18657 0.19930 0.21198 0.21954 Eigenvalues --- 0.22528 0.22820 0.23216 0.23707 0.24114 Eigenvalues --- 0.24383 0.24575 0.24845 0.24991 0.25056 Eigenvalues --- 0.25243 0.25843 0.25923 0.26739 0.27746 Eigenvalues --- 0.28324 0.28669 0.29394 0.30798 0.31840 Eigenvalues --- 0.32005 0.32933 0.33755 0.34450 0.34484 Eigenvalues --- 0.34550 0.34595 0.34787 0.35192 0.35318 Eigenvalues --- 0.35408 0.35441 0.35461 0.35524 0.35577 Eigenvalues --- 0.35617 0.35691 0.35913 0.36117 0.36254 Eigenvalues --- 0.37348 0.41236 0.42012 0.42715 0.42949 Eigenvalues --- 0.43265 0.44477 0.45283 0.46332 0.46409 Eigenvalues --- 0.46661 0.46904 0.47604 0.47707 0.48157 Eigenvalues --- 0.48876 0.49711 0.50249 0.52125 0.53395 Eigenvalues --- 0.53657 0.55152 0.56682 0.57616 0.61578 Eigenvalues --- 0.63278 0.66278 1.27313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-5.84622817D-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: 0.61526 0.38474 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 -0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 0.00000 -0.00000 0.00000 0.00000 2.65393 R6 1.84544 0.00000 -0.00000 0.00000 0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 -0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 -0.00000 -0.00000 2.61654 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 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61853 0.00000 -0.00000 -0.00000 -0.00000 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 2.04207 0.00000 -0.00000 -0.00000 -0.00000 2.04207 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04367 0.00000 -0.00000 0.00000 0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 0.00000 -0.00000 0.00000 0.00000 2.64785 R50 2.05005 0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69913 0.00000 -0.00000 0.00000 -0.00000 2.69913 A1 1.56373 0.00000 -0.00000 0.00000 0.00000 1.56373 A2 1.86931 0.00000 -0.00000 0.00000 0.00000 1.86931 A3 2.09774 -0.00000 -0.00000 0.00000 0.00000 2.09774 A4 1.91096 0.00000 0.00000 0.00000 0.00000 1.91096 A5 2.27378 -0.00000 0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 -0.00000 -0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 0.00000 -0.00000 0.00000 0.00000 1.79351 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 1.90864 0.00000 0.00000 -0.00000 -0.00000 1.90864 A14 1.92468 0.00000 -0.00000 0.00000 0.00000 1.92468 A15 1.94170 0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 -0.00000 -0.00000 0.00000 0.00000 1.96967 A17 1.85529 0.00000 -0.00000 0.00000 -0.00000 1.85529 A18 1.92038 0.00000 0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 -0.00000 0.00000 -0.00000 0.00000 1.90047 A20 1.87278 0.00000 0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89321 -0.00000 -0.00000 0.00000 0.00000 1.89321 A23 1.87753 -0.00000 -0.00000 0.00000 0.00000 1.87753 A24 1.89622 -0.00000 0.00000 -0.00000 -0.00000 1.89622 A25 1.94583 0.00000 -0.00000 0.00000 0.00000 1.94583 A26 1.90580 0.00000 -0.00000 -0.00000 -0.00000 1.90580 A27 2.14683 0.00000 -0.00000 0.00000 0.00000 2.14683 A28 2.10647 -0.00000 -0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 0.00000 0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 0.00000 0.00000 -0.00000 0.00000 1.92527 A31 1.93063 -0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 0.00000 -0.00000 -0.00000 -0.00000 1.92005 A33 1.89954 -0.00000 0.00000 -0.00000 -0.00000 1.89954 A34 1.89642 -0.00000 -0.00000 0.00000 0.00000 1.89642 A35 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A36 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0.00000 1.92684 A55 2.14389 0.00000 -0.00000 0.00000 0.00000 2.14389 A56 2.21243 -0.00000 0.00000 -0.00000 -0.00000 2.21243 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A59 2.25462 0.00000 -0.00000 0.00000 0.00000 2.25462 A60 2.06896 0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A62 2.12941 -0.00000 0.00000 -0.00000 -0.00000 2.12941 A63 2.12514 0.00000 -0.00000 0.00000 0.00000 2.12514 A64 2.08552 -0.00000 0.00000 -0.00000 -0.00000 2.08552 A65 2.07252 0.00000 -0.00000 -0.00000 -0.00000 2.07252 A66 2.00197 -0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12297 0.00000 -0.00000 0.00000 0.00000 2.12297 A68 2.15824 0.00000 0.00000 0.00000 0.00000 2.15824 A69 2.10955 -0.00000 0.00000 -0.00000 0.00000 2.10955 A70 2.10203 0.00000 -0.00000 0.00000 0.00000 2.10203 A71 2.07160 -0.00000 0.00000 -0.00000 -0.00000 2.07160 A72 2.11038 0.00000 -0.00000 0.00000 0.00000 2.11038 A73 2.07364 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.033568D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701778 2.561317 2 9 0 -3.564247 -1.135650 1.728427 3 9 0 -6.998802 -1.092804 -1.443556 4 8 0 -0.864750 0.296272 -1.249961 5 7 0 -2.135514 2.031955 0.742233 6 7 0 1.550924 -1.020045 0.227146 7 7 0 -1.833458 2.739977 -0.366260 8 7 0 -3.515243 3.729884 0.759051 9 7 0 8.659187 0.911982 -1.677953 10 6 0 -1.554880 -0.207057 -0.135186 11 6 0 -0.884130 -1.560264 0.255161 12 6 0 -1.433968 0.798781 1.032362 13 6 0 -3.029924 -0.450651 -0.476126 14 6 0 -0.801609 -2.504710 -0.945161 15 6 0 0.479665 -1.381926 0.865322 16 6 0 -3.962320 -0.898755 0.460008 17 6 0 -3.507816 -0.232459 -1.769783 18 6 0 2.650896 -0.965761 1.052946 19 6 0 -5.297009 -1.122077 0.166937 20 6 0 -4.838942 -0.442701 -2.115107 21 6 0 -3.139748 2.632608 1.396885 22 6 0 2.402111 -1.304623 2.359958 23 6 0 -5.712464 -0.884499 -1.134374 24 6 0 3.947694 -0.566702 0.488191 25 6 0 -2.690732 3.745942 -0.313030 26 6 0 5.110921 -0.519194 1.271031 27 6 0 4.033276 -0.222355 -0.868534 28 6 0 6.322945 -0.139956 0.719957 29 6 0 5.240443 0.158406 -1.431419 30 6 0 6.394705 0.201821 -0.638256 31 6 0 7.643017 0.593326 -1.211442 32 1 0 -1.525467 -2.012166 1.018087 33 1 0 -0.376777 1.029776 1.186558 34 1 0 -1.850126 0.392420 1.954137 35 1 0 -0.146596 -2.087142 -1.711243 36 1 0 -1.792582 -2.665237 -1.377411 37 1 0 -0.401454 -3.472658 -0.632665 38 1 0 -1.066348 1.250164 -1.305907 39 1 0 -2.801648 0.105019 -2.520015 40 1 0 -5.984065 -1.468831 0.929537 41 1 0 -5.197502 -0.270203 -3.123571 42 1 0 -3.552456 2.246646 2.318682 43 1 0 3.084733 -1.344370 3.196729 44 1 0 -2.712101 4.513921 -1.074160 45 1 0 5.076432 -0.781611 2.323148 46 1 0 3.134875 -0.257798 -1.474209 47 1 0 7.216270 -0.107100 1.334345 48 1 0 5.295611 0.423001 -2.482050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430785 0.000000 3 F 8.744292 4.675412 0.000000 4 O 4.596445 4.267140 6.292346 0.000000 5 N 5.057600 3.612143 6.180078 2.931941 0.000000 6 N 2.560016 5.332184 8.711736 3.122501 4.813506 7 N 5.914144 4.733269 6.521623 2.773269 1.349552 8 N 7.137806 4.961402 6.343894 4.780265 2.187897 9 N 9.346089 12.853349 15.787550 9.553410 11.119228 10 C 3.849730 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087692 6.363441 2.390082 3.835002 12 C 3.655504 2.960510 6.377746 2.405311 1.448123 13 C 5.008345 2.369553 4.135248 2.417581 2.906493 14 C 3.917825 4.081002 6.375506 2.818225 5.020751 15 C 1.747025 4.142322 7.832112 3.016326 4.302197 16 C 5.222229 1.350359 3.589072 3.734571 3.464957 17 C 6.249095 3.613366 3.610208 2.745099 3.649796 18 C 2.535378 6.254050 9.968216 4.388151 5.656197 19 C 6.530109 2.332573 2.343213 4.864590 4.502658 20 C 7.395734 4.108258 2.353425 4.133856 4.647240 21 C 5.939477 3.806559 6.069522 4.199986 1.340835 22 C 1.710515 6.002067 10.143409 5.125111 5.860020 23 C 7.489786 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634865 11.128082 5.188980 6.619893 25 C 7.055642 5.362883 6.576551 4.014010 2.087965 26 C 4.698511 8.709063 12.423503 6.536745 7.700573 27 C 4.972799 8.080884 11.081295 4.940154 6.762431 28 C 6.072993 9.988242 13.529880 7.465509 8.732882 29 C 6.289768 9.443611 12.303040 6.109444 7.914525 30 C 6.761451 10.323311 13.480008 7.285794 8.832881 31 C 8.185782 11.714733 14.740413 8.513038 10.075027 32 H 2.767354 2.330126 6.071434 3.302950 4.099167 33 H 3.259181 3.891358 7.434653 2.590901 2.072425 34 H 3.393811 2.307413 6.345004 3.353574 2.058697 35 H 4.382714 4.941357 6.929148 2.531638 5.190598 36 H 4.786383 3.889045 5.438902 3.106067 5.164698 37 H 3.829452 4.586897 7.060187 3.847146 5.932797 38 H 5.193320 4.597694 6.379848 0.976566 2.439096 39 H 6.457763 4.491111 4.495514 2.324046 3.846958 40 H 6.933418 2.569971 2.608191 5.837224 5.205951 41 H 8.351462 5.192148 2.596884 4.754372 5.442439 42 H 5.845080 3.433434 6.097841 4.874725 2.130494 43 H 2.445364 6.812372 11.102847 6.169536 6.683944 44 H 7.990100 6.363828 7.067364 4.607839 3.129200 45 H 4.429053 8.668355 12.652912 7.016166 7.901115 46 H 4.904636 7.477014 10.168067 4.044042 6.158944 47 H 6.771538 10.836640 14.517459 8.493776 9.611557 48 H 7.113904 9.932502 12.430958 6.283641 8.258714 6 7 8 9 10 6 N 0.000000 7 N 5.093518 0.000000 8 N 6.964968 2.252696 0.000000 9 N 7.608518 10.731156 12.731704 0.000000 10 C 3.230828 2.969177 4.488004 10.390358 0.000000 11 C 2.494415 4.447411 5.929783 10.046085 1.559951 12 C 3.586931 2.425691 3.605241 10.451335 1.545800 13 C 4.669365 3.409357 4.386122 11.829475 1.533406 14 C 3.018765 5.376485 7.009872 10.085506 2.550037 15 C 1.298392 4.884406 6.488542 8.867629 2.553567 16 C 5.519491 4.295945 4.659785 12.928731 2.574581 17 C 5.495349 3.689001 4.700555 12.221053 2.546863 18 C 1.376529 5.987994 7.756076 6.861727 4.435745 19 C 6.848957 5.214973 5.202577 14.223798 3.864203 20 C 6.830070 4.713899 5.236738 13.572979 3.841964 21 C 6.059089 2.196953 1.323571 12.313816 3.594822 22 C 2.313956 6.459961 7.932480 7.769754 4.805015 23 C 7.391137 5.364095 5.450263 14.493694 4.329297 24 C 2.453197 6.714606 8.615651 5.392295 5.549438 25 C 6.402973 1.322769 1.352565 11.777734 4.116794 26 C 3.743545 7.843935 9.629511 4.830628 6.819661 27 C 2.828232 6.591378 8.674639 4.831245 5.636091 28 C 4.877459 8.717843 10.571997 3.509213 7.924386 29 C 4.213329 7.605205 9.706474 3.509482 6.927496 30 C 5.069921 8.615038 10.611633 2.590980 7.975975 31 C 6.464217 9.753256 11.757023 1.162659 9.295173 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972922 2.730925 4.162128 9.479870 2.159789 34 H 4.067517 3.300840 3.916569 11.131383 2.193584 35 H 2.788839 5.287302 7.161559 9.302563 2.828770 36 H 4.057128 5.499131 6.959138 11.051077 2.764467 37 H 3.250595 6.381101 7.969264 10.119927 3.498861 38 H 3.788695 1.921181 4.050944 9.738523 1.932031 39 H 5.268542 3.538229 4.939751 11.520026 2.709102 40 H 7.580951 6.051504 5.757672 15.062938 4.726879 41 H 7.571711 5.289683 5.822838 13.981960 4.712020 42 H 6.410169 3.226026 2.152633 12.918152 4.004052 43 H 3.358003 7.318837 8.674676 7.741330 5.824186 44 H 7.105741 2.102383 2.149514 11.943397 4.950603 45 H 4.108441 8.208598 9.829388 5.631448 7.095620 46 H 2.446330 5.907498 8.069270 5.650480 4.877433 47 H 5.844271 9.638230 11.411344 3.492060 8.893963 48 H 4.841983 7.789003 9.953459 3.492752 7.268698 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066683 0.000000 15 C 1.504672 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813618 4.486531 17 C 3.570321 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449735 5.905516 4.275580 2.218702 19 C 4.435459 4.400198 2.450309 4.832914 5.824536 20 C 4.744224 4.800176 2.441079 4.681957 6.168686 21 C 4.896073 2.530906 3.609255 6.110983 5.431316 22 C 3.910869 4.571906 6.187055 4.756873 2.436331 23 C 5.069544 5.082687 2.795985 5.174687 6.526000 24 C 4.938420 5.578795 7.044894 5.325998 3.582464 25 C 5.634046 3.474952 4.213436 6.560414 6.142879 26 C 6.168992 6.680539 8.326501 6.619048 4.728366 27 C 5.218580 5.877660 7.077776 5.347068 4.120560 28 C 7.360383 7.819752 9.434156 7.689210 5.975579 29 C 6.580940 7.143393 8.347605 6.620803 5.505693 30 C 7.542187 8.027170 9.448580 7.694572 6.305292 31 C 8.916339 9.352460 10.749058 8.998913 7.715451 32 H 1.094343 2.812472 2.633324 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149374 2.579340 34 H 2.762724 1.089948 2.829995 4.230683 3.124379 35 H 2.165248 4.184883 3.537966 1.091002 2.743760 36 H 2.170609 4.234977 2.692160 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781442 3.745970 39 H 3.761867 3.869268 2.130343 3.645684 4.943534 40 H 5.145141 5.084882 3.426299 5.607619 6.464633 41 H 5.628966 5.707775 3.426356 5.390952 7.026906 42 H 5.086320 2.870353 3.919107 6.387114 5.615763 43 H 4.944826 5.449426 7.188716 5.797008 3.496176 44 H 6.481073 4.457951 5.010552 7.275151 6.979254 45 H 6.356978 6.822689 8.582453 6.942787 4.859620 46 H 4.565034 5.317290 6.248048 4.563377 3.713113 47 H 8.300169 8.702783 10.410588 8.673584 6.872191 48 H 7.043781 7.601285 8.608225 6.936109 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640081 6.814342 0.000000 19 C 1.384615 2.782718 7.998664 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286242 6.826281 4.501578 4.967784 22 C 6.654360 7.289138 1.372954 8.007441 8.555815 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917031 7.797102 1.469654 9.266940 9.165016 25 C 4.877267 4.314792 7.252519 5.542622 5.040538 26 C 9.117320 9.143927 2.509723 10.483678 10.510546 27 C 8.133394 7.594763 2.481071 9.430585 8.962074 28 C 10.316492 10.141559 3.778462 11.674490 11.520285 29 C 9.454413 8.763521 3.760529 10.734630 10.120414 30 C 10.473081 9.976416 4.270776 11.793949 11.348627 31 C 11.819640 11.195299 5.699077 13.125807 12.557439 32 H 2.736674 3.856071 4.305599 3.967523 4.822784 33 H 4.135605 4.487382 3.628611 5.466149 5.742831 34 H 2.891525 4.123832 4.787066 4.167587 5.117538 35 H 4.548224 3.839411 4.089523 5.566477 4.988528 36 H 3.347287 3.002398 5.342223 4.128845 3.842418 37 H 4.527546 4.630487 4.294492 5.489176 5.574009 38 H 4.015340 2.893806 4.928733 5.069051 4.213438 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650483 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676439 4.781580 7.099522 4.361395 5.342857 43 H 7.572923 8.328523 2.219766 8.915304 9.581923 44 H 5.763140 4.862631 7.956962 6.323491 5.493189 45 H 9.229521 9.525911 2.744185 10.600634 10.868654 46 H 7.383914 6.649311 2.668700 8.633481 8.001668 47 H 11.240643 11.165005 4.653937 12.608535 12.543504 48 H 9.803674 8.856482 4.628107 11.027601 10.178077 21 22 23 24 25 21 C 0.000000 22 C 6.865967 0.000000 23 C 5.039463 8.844952 0.000000 24 C 7.828994 2.537099 9.800631 0.000000 25 C 2.089243 7.654419 5.589853 7.956730 0.000000 26 C 8.833077 3.023295 11.093471 1.402923 9.031414 27 C 8.045820 3.775602 9.771825 1.402355 7.827405 28 C 9.883719 4.406698 12.200162 2.424385 9.869835 29 C 9.184148 4.956927 11.006456 2.425259 8.776375 30 C 10.047703 5.215312 12.165927 2.801316 9.757651 31 C 11.279630 6.619985 13.437216 4.229636 10.841241 32 H 4.931868 4.210356 4.841040 5.685565 6.023747 33 H 3.201144 3.814250 6.125417 4.662350 3.870492 34 H 2.644258 4.596321 5.107551 6.056701 4.134341 35 H 6.394956 4.866510 5.723462 4.890037 6.515558 36 H 6.130150 5.780540 4.312258 6.390234 6.560701 37 H 6.992253 4.638550 5.929342 5.349392 7.579654 38 H 3.676305 5.656475 5.115916 5.626758 3.139003 39 H 4.673877 7.271887 3.372240 7.419847 4.259039 40 H 5.013019 8.508878 2.162160 9.982408 6.291571 41 H 5.752841 9.428320 2.144633 9.837039 5.505675 42 H 1.081205 6.933259 5.137441 8.216926 3.149026 43 H 7.602629 1.080619 9.816344 2.947142 8.460832 44 H 3.135009 8.473712 6.176467 8.520948 1.081465 45 H 8.945417 2.725233 11.329843 2.165019 9.368939 46 H 7.481211 4.041488 8.876015 2.146418 7.163516 47 H 10.712470 5.065775 13.185260 3.407462 10.756787 48 H 9.543782 5.899328 11.167072 3.408624 8.917862 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074133 7.515917 8.388942 33 H 5.702742 5.023923 6.817056 6.258294 7.061758 34 H 7.053641 6.554376 8.282856 7.860847 8.644887 35 H 6.244510 4.653915 7.180336 5.843028 7.012794 36 H 7.699227 6.337764 8.754300 7.578873 8.706207 37 H 6.537071 5.503357 7.625879 6.756748 7.725906 38 H 6.923142 5.325953 7.787054 6.401821 7.563868 39 H 8.796046 7.039230 9.685846 8.115610 9.387401 40 H 11.140787 10.253482 12.380320 11.584973 12.589003 41 H 11.208841 9.502355 12.145384 10.582900 11.865027 42 H 9.154318 8.590556 10.284713 9.784635 10.576900 43 H 2.914560 4.322616 4.251002 5.322140 5.296577 44 H 9.593324 8.244678 10.320343 9.074200 10.085542 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382003 3.255961 0.000000 34 H 10.009047 2.600697 1.779371 0.000000 35 H 8.253047 3.058782 4.262090 4.741861 0.000000 36 H 9.983802 2.497252 4.715036 4.522365 1.776205 37 H 9.032205 2.474152 4.856140 4.871244 1.774243 38 H 8.734609 4.031691 2.595469 3.460913 3.485377 39 H 10.537638 4.316165 4.524805 4.583234 3.536804 40 H 13.947531 4.492454 6.144166 4.647957 6.436774 41 H 13.010797 5.802724 6.595949 6.117770 5.550458 42 H 11.854697 4.892618 3.584329 2.543418 6.828023 43 H 6.630579 5.142604 4.653967 5.377110 5.922954 44 H 11.073319 6.955244 4.764856 5.186556 7.110678 45 H 4.579425 6.841237 5.857512 7.035036 6.727611 46 H 4.595302 5.568495 4.590122 6.084946 3.764404 47 H 2.674648 8.952500 7.679107 9.101274 8.210236 48 H 2.674653 8.044135 6.782539 8.410841 6.042564 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982824 4.816678 0.000000 39 H 3.161973 4.703487 2.407630 0.000000 40 H 4.931726 6.133623 6.047650 4.950171 0.000000 41 H 4.514282 6.281911 4.762546 2.499037 4.299195 42 H 6.394127 7.165871 4.506812 5.344462 4.652657 43 H 6.815838 5.598873 6.651076 8.332549 9.348730 44 H 7.244156 8.325831 3.662557 4.640791 7.107311 45 H 8.026552 6.781284 7.418349 9.290129 11.169110 46 H 5.484976 4.852746 4.466828 6.038845 9.507873 47 H 9.749723 8.557210 8.798571 10.735910 13.276559 48 H 7.810244 7.145134 6.522426 8.103589 11.935201 41 42 43 44 45 41 H 0.000000 42 H 6.217622 0.000000 43 H 10.473559 7.597278 0.000000 44 H 5.767595 4.166306 9.282422 0.000000 45 H 11.639674 9.144838 2.246487 10.012274 0.000000 46 H 8.494059 8.085707 4.795916 7.557544 4.296970 47 H 13.190957 11.066819 4.697755 11.212818 2.451857 48 H 10.535535 10.230396 6.345085 9.101717 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760237 0.0623324 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4216267187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3502. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3471 3046. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3502. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3430 3126. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000462 -0.000002882 -0.000001911 2 9 0.000000322 -0.000002240 -0.000000681 3 9 -0.000000128 0.000001160 -0.000000191 4 8 -0.000000187 0.000001364 0.000000562 5 7 -0.000000030 -0.000000966 0.000002615 6 7 0.000000087 -0.000000167 -0.000001265 7 7 -0.000000278 0.000000281 0.000003562 8 7 -0.000000209 -0.000001068 0.000004848 9 7 -0.000000350 0.000002454 -0.000000009 10 6 -0.000000003 0.000000074 0.000000074 11 6 0.000000160 -0.000000390 -0.000001556 12 6 0.000000086 -0.000001274 0.000001181 13 6 -0.000000033 0.000000305 0.000000042 14 6 0.000000025 0.000001000 -0.000002648 15 6 0.000000211 -0.000000976 -0.000001552 16 6 0.000000122 -0.000000798 -0.000000408 17 6 -0.000000253 0.000001773 0.000000290 18 6 0.000000234 -0.000001056 -0.000001331 19 6 0.000000060 -0.000000567 -0.000000480 20 6 -0.000000263 0.000002065 0.000000262 21 6 0.000000042 -0.000001884 0.000003551 22 6 0.000000414 -0.000002536 -0.000001731 23 6 -0.000000082 0.000000880 -0.000000091 24 6 0.000000099 -0.000000316 -0.000001070 25 6 -0.000000212 0.000000093 0.000004716 26 6 0.000000174 -0.000001139 -0.000001194 27 6 -0.000000131 0.000001235 -0.000000658 28 6 0.000000085 -0.000000445 -0.000000851 29 6 -0.000000285 0.000001968 -0.000000467 30 6 -0.000000175 0.000001104 -0.000000485 31 6 0.000000003 0.000001942 -0.000000360 32 1 0.000000265 -0.000001290 -0.000001969 33 1 0.000000099 -0.000001414 0.000001339 34 1 0.000000229 -0.000002384 0.000000808 35 1 -0.000000101 0.000001922 -0.000002248 36 1 -0.000000018 0.000001428 -0.000002692 37 1 0.000000143 0.000000669 -0.000003800 38 1 -0.000000268 0.000001381 0.000001707 39 1 -0.000000356 0.000002674 0.000000615 40 1 0.000000232 -0.000001483 -0.000000747 41 1 -0.000000410 0.000003196 0.000000513 42 1 0.000000139 -0.000002905 0.000003174 43 1 0.000000534 -0.000003456 -0.000001860 44 1 -0.000000464 0.000001029 0.000005644 45 1 0.000000343 -0.000002352 -0.000001480 46 1 -0.000000182 0.000001883 -0.000000621 47 1 0.000000206 -0.000001070 -0.000001004 48 1 -0.000000360 0.000003180 -0.000000146 ------------------------------------------------------------------- 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 0.000000181 RMS 0.000000024 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 80 DE= -2.73D-12 DEPred=-3.03D-12 R= 8.99D-01 Trust test= 8.99D-01 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00174 0.00282 0.00377 0.00470 Eigenvalues --- 0.00559 0.01007 0.01246 0.01428 0.01523 Eigenvalues --- 0.01812 0.01926 0.01958 0.02065 0.02074 Eigenvalues --- 0.02137 0.02158 0.02169 0.02173 0.02199 Eigenvalues --- 0.02203 0.02209 0.02219 0.02233 0.02239 Eigenvalues --- 0.02252 0.02269 0.02277 0.02295 0.02485 Eigenvalues --- 0.02523 0.02726 0.02926 0.03923 0.04749 Eigenvalues --- 0.04873 0.04968 0.05535 0.05612 0.05700 Eigenvalues --- 0.05802 0.05917 0.06453 0.06721 0.07256 Eigenvalues --- 0.07507 0.08184 0.08963 0.09343 0.12329 Eigenvalues --- 0.13798 0.14614 0.15215 0.15970 0.15989 Eigenvalues --- 0.16001 0.16003 0.16008 0.16020 0.16027 Eigenvalues --- 0.16052 0.16131 0.16618 0.16811 0.17307 Eigenvalues --- 0.17984 0.18684 0.19747 0.21394 0.21949 Eigenvalues --- 0.22531 0.22799 0.23300 0.23743 0.24191 Eigenvalues --- 0.24389 0.24586 0.24850 0.24992 0.25069 Eigenvalues --- 0.25248 0.25862 0.25948 0.26782 0.27776 Eigenvalues --- 0.28340 0.29307 0.29478 0.30887 0.31914 Eigenvalues --- 0.32305 0.32884 0.33725 0.34451 0.34491 Eigenvalues --- 0.34550 0.34630 0.34788 0.35201 0.35373 Eigenvalues --- 0.35411 0.35459 0.35467 0.35523 0.35597 Eigenvalues --- 0.35678 0.35701 0.35964 0.36153 0.36239 Eigenvalues --- 0.37349 0.41321 0.41972 0.42696 0.42990 Eigenvalues --- 0.43249 0.44446 0.45252 0.46390 0.46472 Eigenvalues --- 0.46862 0.46896 0.47600 0.47713 0.48208 Eigenvalues --- 0.48893 0.49720 0.50783 0.52356 0.53461 Eigenvalues --- 0.53635 0.55296 0.56623 0.57538 0.61497 Eigenvalues --- 0.63413 0.65994 1.27391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-8.55036691D-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: 0.47447 0.52553 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 0.00000 -0.00000 0.00000 3.23241 R3 2.55181 0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 0.00000 0.00000 -0.00000 0.00000 2.53086 R5 2.65393 -0.00000 -0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 -0.00000 0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 -0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 -0.00000 0.00000 2.61654 R30 2.62893 -0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 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-0.00016 D114 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D122 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 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 0.000008 0.000004 NO Predicted change in Energy=-2.730894D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701763 2.561322 2 9 0 -3.564249 -1.135655 1.728425 3 9 0 -6.998798 -1.092812 -1.443565 4 8 0 -0.864749 0.296277 -1.249956 5 7 0 -2.135522 2.031956 0.742236 6 7 0 1.550925 -1.020042 0.227147 7 7 0 -1.833461 2.739981 -0.366254 8 7 0 -3.515254 3.729881 0.759050 9 7 0 8.659192 0.911965 -1.677961 10 6 0 -1.554881 -0.207054 -0.135182 11 6 0 -0.884128 -1.560260 0.255165 12 6 0 -1.433973 0.798783 1.032366 13 6 0 -3.029924 -0.450651 -0.476126 14 6 0 -0.801606 -2.504707 -0.945157 15 6 0 0.479666 -1.381920 0.865325 16 6 0 -3.962320 -0.898759 0.460005 17 6 0 -3.507813 -0.232457 -1.769784 18 6 0 2.650897 -0.965756 1.052947 19 6 0 -5.297008 -1.122083 0.166932 20 6 0 -4.838939 -0.442702 -2.115111 21 6 0 -3.139760 2.632606 1.396884 22 6 0 2.402112 -1.304611 2.359961 23 6 0 -5.712461 -0.884504 -1.134380 24 6 0 3.947696 -0.566701 0.488190 25 6 0 -2.690739 3.745943 -0.313027 26 6 0 5.110926 -0.519203 1.271028 27 6 0 4.033277 -0.222349 -0.868534 28 6 0 6.322950 -0.139969 0.719952 29 6 0 5.240444 0.158408 -1.431420 30 6 0 6.394709 0.201813 -0.638260 31 6 0 7.643021 0.593313 -1.211449 32 1 0 -1.525465 -2.012162 1.018091 33 1 0 -0.376783 1.029781 1.186565 34 1 0 -1.850133 0.392420 1.954139 35 1 0 -0.146595 -2.087138 -1.711239 36 1 0 -1.792579 -2.665236 -1.377406 37 1 0 -0.401450 -3.472654 -0.632661 38 1 0 -1.066348 1.250169 -1.305901 39 1 0 -2.801645 0.105024 -2.520014 40 1 0 -5.984064 -1.468841 0.929529 41 1 0 -5.197496 -0.270203 -3.123575 42 1 0 -3.552471 2.246641 2.318679 43 1 0 3.084734 -1.344352 3.196732 44 1 0 -2.712107 4.513924 -1.074155 45 1 0 5.076438 -0.781625 2.323143 46 1 0 3.134873 -0.257785 -1.474207 47 1 0 7.216277 -0.107121 1.334337 48 1 0 5.295610 0.423006 -2.482050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430787 0.000000 3 F 8.744294 4.675413 0.000000 4 O 4.596440 4.267140 6.292346 0.000000 5 N 5.057595 3.612145 6.180078 2.931941 0.000000 6 N 2.560016 5.332186 8.711736 3.122501 4.813512 7 N 5.914137 4.733271 6.521626 2.773269 1.349552 8 N 7.137801 4.961404 6.343891 4.780264 2.187897 9 N 9.346089 12.853354 15.787549 9.553413 11.119243 10 C 3.849727 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835002 12 C 3.655499 2.960511 6.377746 2.405311 1.448123 13 C 5.008345 2.369553 4.135248 2.417581 2.906493 14 C 3.917827 4.080998 6.375504 2.818227 5.020751 15 C 1.747025 4.142323 7.832112 3.016324 4.302198 16 C 5.222230 1.350359 3.589072 3.734571 3.464958 17 C 6.249094 3.613366 3.610208 2.745099 3.649794 18 C 2.535378 6.254053 9.968217 4.388150 5.656202 19 C 6.530111 2.332573 2.343213 4.864590 4.502659 20 C 7.395734 4.108258 2.353425 4.133856 4.647239 21 C 5.939473 3.806560 6.069519 4.199985 1.340835 22 C 1.710515 6.002071 10.143411 5.125107 5.860020 23 C 7.489787 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634869 11.128082 5.188979 6.619902 25 C 7.055636 5.362886 6.576553 4.014010 2.087965 26 C 4.698510 8.709069 12.423504 6.536746 7.700586 27 C 4.972799 8.080886 11.081292 4.940153 6.762436 28 C 6.072993 9.988249 13.529881 7.465511 8.732897 29 C 6.289768 9.443614 12.303038 6.109445 7.914533 30 C 6.761451 10.323316 13.480007 7.285795 8.832894 31 C 8.185782 11.714738 14.740412 8.513040 10.075042 32 H 2.767354 2.330125 6.071436 3.302950 4.099166 33 H 3.259174 3.891358 7.434653 2.590902 2.072425 34 H 3.393809 2.307413 6.345003 3.353573 2.058697 35 H 4.382716 4.941353 6.929143 2.531639 5.190598 36 H 4.786385 3.889038 5.438898 3.106070 5.164698 37 H 3.829456 4.586894 7.060186 3.847147 5.932797 38 H 5.193314 4.597694 6.379849 0.976566 2.439096 39 H 6.457762 4.491111 4.495514 2.324046 3.846956 40 H 6.933420 2.569971 2.608191 5.837224 5.205952 41 H 8.351463 5.192148 2.596884 4.754372 5.442437 42 H 5.845078 3.433433 6.097835 4.874723 2.130494 43 H 2.445364 6.812376 11.102849 6.169531 6.683942 44 H 7.990094 6.363831 7.067367 4.607839 3.129200 45 H 4.429052 8.668362 12.652915 7.016168 7.901131 46 H 4.904636 7.477014 10.168063 4.044038 6.158944 47 H 6.771538 10.836648 14.517462 8.493779 9.611575 48 H 7.113904 9.932504 12.430955 6.283641 8.258721 6 7 8 9 10 6 N 0.000000 7 N 5.093522 0.000000 8 N 6.964974 2.252696 0.000000 9 N 7.608518 10.731169 12.731724 0.000000 10 C 3.230830 2.969178 4.488003 10.390363 0.000000 11 C 2.494415 4.447411 5.929782 10.046085 1.559951 12 C 3.586938 2.425691 3.605241 10.451347 1.545800 13 C 4.669366 3.409358 4.386120 11.829478 1.533406 14 C 3.018763 5.376486 7.009871 10.085502 2.550037 15 C 1.298392 4.884405 6.488543 8.867629 2.553567 16 C 5.519493 4.295948 4.659785 12.928734 2.574581 17 C 5.495349 3.689002 4.700551 12.221053 2.546864 18 C 1.376529 5.987995 7.756082 6.861727 4.435747 19 C 6.848958 5.214977 5.202577 14.223800 3.864203 20 C 6.830070 4.713901 5.236735 13.572978 3.841964 21 C 6.059096 2.196953 1.323571 12.313835 3.594821 22 C 2.313956 6.459958 7.932480 7.769753 4.805014 23 C 7.391137 5.364098 5.450261 14.493695 4.329297 24 C 2.453197 6.714611 8.615661 5.392295 5.549441 25 C 6.402977 1.322769 1.352565 11.777750 4.116794 26 C 3.743545 7.843946 9.629528 4.830628 6.819665 27 C 2.828233 6.591381 8.674646 4.831245 5.636093 28 C 4.877459 8.717855 10.572016 3.509213 7.924390 29 C 4.213329 7.605211 9.706484 3.509482 6.927498 30 C 5.069921 8.615049 10.611650 2.590980 7.975978 31 C 6.464217 9.753268 11.757041 1.162659 9.295177 32 H 3.327773 4.959248 6.082551 10.933730 2.142270 33 H 2.972930 2.730924 4.162129 9.479885 2.159789 34 H 4.067524 3.300840 3.916569 11.131397 2.193584 35 H 2.788837 5.287304 7.161558 9.302559 2.828770 36 H 4.057127 5.499133 6.959136 11.051073 2.764467 37 H 3.250591 6.381102 7.969263 10.119919 3.498861 38 H 3.788695 1.921182 4.050943 9.738528 1.932031 39 H 5.268542 3.538228 4.939746 11.520025 2.709102 40 H 7.580951 6.051507 5.757672 15.062941 4.726879 41 H 7.571710 5.289684 5.822834 13.981957 4.712020 42 H 6.410177 3.226026 2.152633 12.918173 4.004051 43 H 3.358003 7.318832 8.674675 7.741329 5.824185 44 H 7.105745 2.102383 2.149514 11.943413 4.950604 45 H 4.108441 8.208610 9.829407 5.631448 7.095624 46 H 2.446330 5.907496 8.069270 5.650480 4.877432 47 H 5.844271 9.638245 11.411367 3.492060 8.893969 48 H 4.841984 7.789007 9.953466 3.492752 7.268699 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901735 3.066682 0.000000 15 C 1.504671 2.906094 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813615 4.486532 17 C 3.570322 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449740 5.905517 4.275579 2.218702 19 C 4.435458 4.400198 2.450309 4.832911 5.824537 20 C 4.744225 4.800175 2.441079 4.681956 6.168686 21 C 4.896072 2.530906 3.609252 6.110982 5.431318 22 C 3.910869 4.571906 6.187055 4.756874 2.436332 23 C 5.069544 5.082687 2.795985 5.174684 6.526000 24 C 4.938420 5.578803 7.044896 5.325995 3.582464 25 C 5.634046 3.474952 4.213437 6.560415 6.142879 26 C 6.168991 6.680550 8.326504 6.619043 4.728366 27 C 5.218580 5.877666 7.077776 5.347067 4.120561 28 C 7.360382 7.819764 9.434160 7.689205 5.975578 29 C 6.580940 7.143400 8.347606 6.620801 5.505693 30 C 7.542186 8.027180 9.448582 7.694569 6.305292 31 C 8.916339 9.352472 10.749061 8.998909 7.715451 32 H 1.094343 2.812471 2.633325 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149375 2.579341 34 H 2.762724 1.089948 2.829994 4.230683 3.124382 35 H 2.165248 4.184884 3.537963 1.091002 2.743760 36 H 2.170609 4.234977 2.692158 1.092994 3.440907 37 H 2.162975 4.699319 4.008227 1.093024 2.718730 38 H 3.220037 2.409644 2.727076 3.781444 3.745967 39 H 3.761869 3.869267 2.130343 3.645685 4.943533 40 H 5.145141 5.084882 3.426299 5.607614 6.464634 41 H 5.628967 5.707774 3.426356 5.390952 7.026906 42 H 5.086319 2.870353 3.919103 6.387111 5.615765 43 H 4.944826 5.449425 7.188716 5.797009 3.496177 44 H 6.481073 4.457951 5.010554 7.275152 6.979253 45 H 6.356977 6.822701 8.582456 6.942781 4.859619 46 H 4.565034 5.317292 6.248046 4.563378 3.713113 47 H 8.300168 8.702797 10.410592 8.673579 6.872191 48 H 7.043782 7.601291 8.608224 6.936108 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640083 6.814342 0.000000 19 C 1.384615 2.782718 7.998666 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744981 4.286238 6.826288 4.501576 4.967779 22 C 6.654362 7.289137 1.372954 8.007443 8.555815 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917033 7.797101 1.469654 9.266942 9.165015 25 C 4.877269 4.314791 7.252522 5.542624 5.040537 26 C 9.117324 9.143928 2.509723 10.483681 10.510546 27 C 8.133394 7.594761 2.481071 9.430584 8.962071 28 C 10.316496 10.141560 3.778462 11.674493 11.520285 29 C 9.454414 8.763519 3.760529 10.734630 10.120411 30 C 10.473084 9.976416 4.270775 11.793951 11.348626 31 C 11.819643 11.195299 5.699077 13.125809 12.557438 32 H 2.736675 3.856074 4.305599 3.967524 4.822787 33 H 4.135605 4.487382 3.628618 5.466149 5.742830 34 H 2.891524 4.123831 4.787073 4.167587 5.117537 35 H 4.548220 3.839408 4.089522 5.566472 4.988524 36 H 3.347282 3.002399 5.342222 4.128840 3.842417 37 H 4.527544 4.630488 4.294489 5.489173 5.574009 38 H 4.015341 2.893807 4.928732 5.069053 4.213439 39 H 3.351904 1.084164 6.606272 3.866821 2.148143 40 H 2.152417 3.866103 8.650485 1.083440 3.410881 41 H 3.842238 2.165457 8.917646 3.400447 1.084121 42 H 3.676436 4.781574 7.099531 4.361390 5.342851 43 H 7.572925 8.328522 2.219766 8.915307 9.581923 44 H 5.763143 4.862631 7.956963 6.323495 5.493190 45 H 9.229526 9.525912 2.744185 10.600639 10.868655 46 H 7.383913 6.649307 2.668700 8.633479 8.001664 47 H 11.240648 11.165007 4.653936 12.608540 12.543505 48 H 9.803674 8.856479 4.628107 11.027600 10.178073 21 22 23 24 25 21 C 0.000000 22 C 6.865969 0.000000 23 C 5.039459 8.844954 0.000000 24 C 7.829005 2.537099 9.800631 0.000000 25 C 2.089243 7.654416 5.589854 7.956737 0.000000 26 C 8.833094 3.023295 11.093473 1.402923 9.031427 27 C 8.045828 3.775601 9.771823 1.402355 7.827408 28 C 9.883738 4.406698 12.200164 2.424385 9.869850 29 C 9.184159 4.956927 11.006454 2.425259 8.776382 30 C 10.047719 5.215311 12.165927 2.801316 9.757663 31 C 11.279648 6.619985 13.437216 4.229636 10.841256 32 H 4.931866 4.210357 4.841042 5.685565 6.023746 33 H 3.201144 3.814249 6.125417 4.662360 3.870492 34 H 2.644258 4.596324 5.107550 6.056711 4.134341 35 H 6.394955 4.866511 5.723457 4.890035 6.515559 36 H 6.130147 5.780541 4.312255 6.390232 6.560702 37 H 6.992252 4.638551 5.929341 5.349387 7.579654 38 H 3.676304 5.656470 5.115918 5.626759 3.139002 39 H 4.673872 7.271885 3.372240 7.419845 4.259036 40 H 5.013018 8.508881 2.162160 9.982410 6.291574 41 H 5.752836 9.428320 2.144633 9.837037 5.505674 42 H 1.081205 6.933264 5.137435 8.216939 3.149026 43 H 7.602630 1.080619 9.816346 2.947142 8.460828 44 H 3.135009 8.473708 6.176470 8.520953 1.081465 45 H 8.945437 2.725232 11.329845 2.165019 9.368954 46 H 7.481212 4.041488 8.876012 2.146418 7.163514 47 H 10.712493 5.065774 13.185263 3.407462 10.756806 48 H 9.543790 5.899328 11.167069 3.408624 8.917867 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136969 8.074132 7.515917 8.388941 33 H 5.702756 5.023931 6.817071 6.258304 7.061771 34 H 7.053654 6.554383 8.282870 7.860856 8.644899 35 H 6.244506 4.653914 7.180332 5.843027 7.012791 36 H 7.699223 6.337763 8.754296 7.578872 8.706204 37 H 6.537062 5.503355 7.625870 6.756744 7.725898 38 H 6.923146 5.325953 7.787059 6.401822 7.563872 39 H 8.796046 7.039226 9.685846 8.115607 9.387400 40 H 11.140792 10.253482 12.380324 11.584973 12.589006 41 H 11.208840 9.502351 12.145383 10.582896 11.865025 42 H 9.154338 8.590565 10.284735 9.784647 10.576918 43 H 2.914560 4.322616 4.251002 5.322139 5.296576 44 H 9.593335 8.244681 10.320358 9.074206 10.085554 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382018 3.255959 0.000000 34 H 10.009060 2.600695 1.779371 0.000000 35 H 8.253043 3.058782 4.262093 4.741862 0.000000 36 H 9.983798 2.497251 4.715037 4.522363 1.776205 37 H 9.032197 2.474152 4.856141 4.871244 1.774243 38 H 8.734614 4.031691 2.595468 3.460912 3.485378 39 H 10.537637 4.316167 4.524805 4.583233 3.536803 40 H 13.947534 4.492455 6.144166 4.647957 6.436769 41 H 13.010794 5.802727 6.595949 6.117769 5.550455 42 H 11.854717 4.892615 3.584331 2.543418 6.828021 43 H 6.630579 5.142605 4.653964 5.377112 5.922955 44 H 11.073333 6.955244 4.764855 5.186556 7.110678 45 H 4.579426 6.841236 5.857527 7.035051 6.727606 46 H 4.595303 5.568495 4.590126 6.084950 3.764405 47 H 2.674648 8.952499 7.679123 9.101290 8.210231 48 H 2.674653 8.044135 6.782548 8.410848 6.042563 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982828 4.816679 0.000000 39 H 3.161978 4.703490 2.407630 0.000000 40 H 4.931720 6.133620 6.047652 4.950171 0.000000 41 H 4.514283 6.281911 4.762547 2.499037 4.299195 42 H 6.394122 7.165869 4.506810 5.344456 4.652654 43 H 6.815839 5.598874 6.651069 8.332547 9.348733 44 H 7.244158 8.325832 3.662557 4.640790 7.107315 45 H 8.026547 6.781273 7.418353 9.290129 11.169115 46 H 5.484977 4.852747 4.466823 6.038840 9.507871 47 H 9.749718 8.557199 8.798577 10.735911 13.276564 48 H 7.810244 7.145131 6.522426 8.103585 11.935201 41 42 43 44 45 41 H 0.000000 42 H 6.217615 0.000000 43 H 10.473558 7.597283 0.000000 44 H 5.767595 4.166306 9.282416 0.000000 45 H 11.639675 9.144861 2.246487 10.012288 0.000000 46 H 8.494054 8.085710 4.795916 7.557541 4.296970 47 H 13.190957 11.066845 4.697755 11.212836 2.451857 48 H 10.535529 10.230405 6.345084 9.101720 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760238 0.0623324 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4214671628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3564. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3570 799. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3564. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3131 590. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000466 -0.000002905 -0.000001944 2 9 0.000000314 -0.000002231 -0.000000688 3 9 -0.000000124 0.000001162 -0.000000182 4 8 -0.000000190 0.000001355 0.000000550 5 7 -0.000000004 -0.000001005 0.000002671 6 7 0.000000086 -0.000000162 -0.000001269 7 7 -0.000000286 0.000000263 0.000003512 8 7 -0.000000160 -0.000001070 0.000004829 9 7 -0.000000291 0.000002483 -0.000000033 10 6 -0.000000004 0.000000022 0.000000105 11 6 0.000000130 -0.000000360 -0.000001549 12 6 0.000000066 -0.000001290 0.000001220 13 6 -0.000000032 0.000000318 0.000000007 14 6 0.000000036 0.000001002 -0.000002642 15 6 0.000000210 -0.000000979 -0.000001533 16 6 0.000000098 -0.000000814 -0.000000389 17 6 -0.000000232 0.000001761 0.000000315 18 6 0.000000203 -0.000001050 -0.000001336 19 6 0.000000089 -0.000000559 -0.000000460 20 6 -0.000000274 0.000002064 0.000000266 21 6 0.000000039 -0.000001859 0.000003556 22 6 0.000000403 -0.000002559 -0.000001714 23 6 -0.000000090 0.000000895 -0.000000111 24 6 0.000000095 -0.000000319 -0.000001081 25 6 -0.000000272 0.000000136 0.000004736 26 6 0.000000228 -0.000001123 -0.000001188 27 6 -0.000000097 0.000001244 -0.000000717 28 6 0.000000111 -0.000000406 -0.000000956 29 6 -0.000000175 0.000001964 -0.000000406 30 6 -0.000000095 0.000001141 -0.000000526 31 6 -0.000000262 0.000001851 -0.000000238 32 1 0.000000270 -0.000001287 -0.000001982 33 1 0.000000088 -0.000001401 0.000001333 34 1 0.000000240 -0.000002375 0.000000808 35 1 -0.000000096 0.000001923 -0.000002256 36 1 -0.000000017 0.000001431 -0.000002691 37 1 0.000000142 0.000000673 -0.000003800 38 1 -0.000000265 0.000001396 0.000001678 39 1 -0.000000352 0.000002662 0.000000605 40 1 0.000000224 -0.000001477 -0.000000752 41 1 -0.000000410 0.000003194 0.000000507 42 1 0.000000156 -0.000002901 0.000003177 43 1 0.000000521 -0.000003468 -0.000001850 44 1 -0.000000460 0.000001018 0.000005636 45 1 0.000000367 -0.000002327 -0.000001469 46 1 -0.000000192 0.000001861 -0.000000616 47 1 0.000000172 -0.000001052 -0.000001001 48 1 -0.000000373 0.000003161 -0.000000132 ------------------------------------------------------------------- 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 0.000000056 RMS 0.000000015 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 81 DE= 2.55D-11 DEPred=-2.73D-12 R=-9.33D+00 Trust test=-9.33D+00 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00027 0.00190 0.00271 0.00386 0.00481 Eigenvalues --- 0.00570 0.01005 0.01252 0.01429 0.01520 Eigenvalues --- 0.01814 0.01928 0.01965 0.02065 0.02074 Eigenvalues --- 0.02137 0.02158 0.02169 0.02172 0.02199 Eigenvalues --- 0.02204 0.02210 0.02218 0.02234 0.02239 Eigenvalues --- 0.02252 0.02269 0.02277 0.02296 0.02485 Eigenvalues --- 0.02523 0.02758 0.02917 0.03915 0.04737 Eigenvalues --- 0.04885 0.04967 0.05533 0.05614 0.05700 Eigenvalues --- 0.05792 0.05924 0.06448 0.06728 0.07264 Eigenvalues --- 0.07542 0.08211 0.09038 0.09353 0.12343 Eigenvalues --- 0.13945 0.14838 0.15164 0.15973 0.15994 Eigenvalues --- 0.16003 0.16004 0.16009 0.16023 0.16028 Eigenvalues --- 0.16064 0.16128 0.16614 0.16843 0.17413 Eigenvalues --- 0.17946 0.18659 0.19824 0.21308 0.21986 Eigenvalues --- 0.22544 0.22829 0.23318 0.23778 0.24179 Eigenvalues --- 0.24387 0.24578 0.24858 0.24994 0.25062 Eigenvalues --- 0.25298 0.25841 0.25992 0.26776 0.27755 Eigenvalues --- 0.28312 0.29321 0.29598 0.30854 0.31944 Eigenvalues --- 0.32625 0.32956 0.33755 0.34451 0.34493 Eigenvalues --- 0.34550 0.34617 0.34786 0.35204 0.35373 Eigenvalues --- 0.35411 0.35461 0.35466 0.35524 0.35596 Eigenvalues --- 0.35677 0.35727 0.36008 0.36137 0.36249 Eigenvalues --- 0.37333 0.41321 0.42064 0.42770 0.42973 Eigenvalues --- 0.43277 0.44432 0.45324 0.46383 0.46439 Eigenvalues --- 0.46867 0.47030 0.47608 0.47725 0.48212 Eigenvalues --- 0.48888 0.49720 0.50994 0.52337 0.53536 Eigenvalues --- 0.53688 0.55217 0.56777 0.57605 0.61581 Eigenvalues --- 0.63363 0.66253 1.27396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-5.26988438D-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: 0.72286 0.27714 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 0.00000 -0.00000 3.23241 R3 2.55181 0.00000 -0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65394 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 -0.00000 -0.00000 2.61654 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 2.62016 -0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61853 -0.00000 -0.00000 -0.00000 -0.00000 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 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04207 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 -0.00000 -0.00000 0.00000 -0.00000 2.64785 R50 2.05005 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1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10891 -0.00000 -0.00000 -0.00000 -0.00000 2.10891 A38 2.19141 0.00000 0.00000 0.00000 0.00000 2.19141 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 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 2.05652 0.00000 0.00000 -0.00000 -0.00000 2.05652 A44 2.09267 -0.00000 -0.00000 0.00000 0.00000 2.09267 A45 2.00047 -0.00000 -0.00000 0.00000 -0.00000 2.00047 A46 2.07748 0.00000 -0.00000 -0.00000 -0.00000 2.07748 A47 2.20524 -0.00000 0.00000 0.00000 0.00000 2.20524 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11054 A50 2.12402 0.00000 -0.00000 -0.00000 -0.00000 2.12402 A51 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 A52 2.12154 -0.00000 -0.00000 0.00000 0.00000 2.12154 A53 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A54 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A55 2.14389 0.00000 -0.00000 0.00000 0.00000 2.14389 A56 2.21243 -0.00000 0.00000 -0.00000 -0.00000 2.21243 A57 1.92232 0.00000 -0.00000 -0.00000 -0.00000 1.92232 A58 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A59 2.25462 0.00000 0.00000 0.00000 0.00000 2.25462 A60 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08481 -0.00000 0.00000 0.00000 0.00000 2.08481 A62 2.12941 0.00000 0.00000 0.00000 0.00000 2.12941 A63 2.12514 0.00000 0.00000 0.00000 0.00000 2.12514 A64 2.08552 0.00000 -0.00000 -0.00000 -0.00000 2.08552 A65 2.07252 -0.00000 -0.00000 0.00000 -0.00000 2.07252 A66 2.00197 0.00000 -0.00000 0.00000 -0.00000 2.00197 A67 2.12297 0.00000 -0.00000 -0.00000 -0.00000 2.12297 A68 2.15824 -0.00000 0.00000 0.00000 0.00000 2.15824 A69 2.10955 -0.00000 -0.00000 -0.00000 -0.00000 2.10955 A70 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A71 2.07160 -0.00000 -0.00000 -0.00000 -0.00000 2.07160 A72 2.11038 -0.00000 0.00000 -0.00000 0.00000 2.11038 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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 0.00033 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D86 3.13870 0.00000 -0.00000 -0.00000 -0.00000 3.13870 D87 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D88 -0.00187 -0.00000 -0.00000 -0.00000 -0.00000 -0.00188 D89 -3.11784 -0.00000 -0.00000 -0.00000 -0.00001 -3.11785 D90 0.02401 -0.00000 -0.00000 -0.00000 -0.00000 0.02400 D91 0.02269 -0.00000 -0.00000 -0.00000 -0.00000 0.02269 D92 -3.11864 -0.00000 -0.00000 -0.00000 -0.00000 -3.11865 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 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 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 3.13805 -0.00000 -0.00000 -0.00000 -0.00000 3.13805 D101 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D102 0.00215 0.00000 -0.00000 0.00000 0.00000 0.00215 D103 0.00028 0.00000 -0.00000 0.00000 0.00000 0.00028 D104 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D105 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D106 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D107 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D108 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D109 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D111 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D112 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D113 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D114 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D115 3.14041 -0.00000 -0.00000 -0.00000 -0.00000 3.14041 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 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 0.000012 0.000004 NO Predicted change in Energy=-1.971774D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701784 2.561317 2 9 0 -3.564247 -1.135646 1.728429 3 9 0 -6.998804 -1.092802 -1.443552 4 8 0 -0.864749 0.296267 -1.249964 5 7 0 -2.135510 2.031955 0.742229 6 7 0 1.550922 -1.020046 0.227146 7 7 0 -1.833454 2.739975 -0.366266 8 7 0 -3.515236 3.729886 0.759045 9 7 0 8.659183 0.911994 -1.677950 10 6 0 -1.554879 -0.207059 -0.135187 11 6 0 -0.884131 -1.560266 0.255161 12 6 0 -1.433965 0.798781 1.032359 13 6 0 -3.029925 -0.450652 -0.476126 14 6 0 -0.801611 -2.504715 -0.945160 15 6 0 0.479664 -1.381929 0.865322 16 6 0 -3.962320 -0.898753 0.460010 17 6 0 -3.507817 -0.232462 -1.769783 18 6 0 2.650895 -0.965764 1.052947 19 6 0 -5.297009 -1.122073 0.166941 20 6 0 -4.838944 -0.442703 -2.115106 21 6 0 -3.139742 2.632611 1.396880 22 6 0 2.402111 -1.304629 2.359958 23 6 0 -5.712465 -0.884498 -1.134371 24 6 0 3.947693 -0.566702 0.488191 25 6 0 -2.690727 3.745941 -0.313036 26 6 0 5.110921 -0.519202 1.271030 27 6 0 4.033273 -0.222345 -0.868531 28 6 0 6.322944 -0.139961 0.719957 29 6 0 5.240439 0.158419 -1.431415 30 6 0 6.394703 0.201827 -0.638254 31 6 0 7.643013 0.593336 -1.211439 32 1 0 -1.525469 -2.012167 1.018088 33 1 0 -0.376773 1.029774 1.186553 34 1 0 -1.850123 0.392421 1.954135 35 1 0 -0.146597 -2.087148 -1.711241 36 1 0 -1.792584 -2.665240 -1.377410 37 1 0 -0.401458 -3.472663 -0.632662 38 1 0 -1.066347 1.250159 -1.305911 39 1 0 -2.801649 0.105014 -2.520016 40 1 0 -5.984065 -1.468825 0.929541 41 1 0 -5.197504 -0.270206 -3.123570 42 1 0 -3.552449 2.246651 2.318679 43 1 0 3.084733 -1.344377 3.196728 44 1 0 -2.712096 4.513919 -1.074167 45 1 0 5.076434 -0.781627 2.323145 46 1 0 3.134870 -0.257783 -1.474204 47 1 0 7.216271 -0.107110 1.334344 48 1 0 5.295605 0.423022 -2.482044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430786 0.000000 3 F 8.744291 4.675412 0.000000 4 O 4.596447 4.267140 6.292346 0.000000 5 N 5.057603 3.612143 6.180078 2.931941 0.000000 6 N 2.560016 5.332182 8.711736 3.122500 4.813502 7 N 5.914148 4.733268 6.521623 2.773269 1.349552 8 N 7.137810 4.961402 6.343894 4.780265 2.187897 9 N 9.346089 12.853345 15.787549 9.553407 11.119217 10 C 3.849732 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087692 6.363441 2.390083 3.835002 12 C 3.655507 2.960510 6.377746 2.405311 1.448123 13 C 5.008346 2.369553 4.135248 2.417581 2.906493 14 C 3.917823 4.081003 6.375508 2.818225 5.020751 15 C 1.747025 4.142321 7.832112 3.016327 4.302197 16 C 5.222230 1.350359 3.589072 3.734571 3.464957 17 C 6.249096 3.613366 3.610208 2.745099 3.649796 18 C 2.535378 6.254048 9.968216 4.388152 5.656195 19 C 6.530109 2.332573 2.343213 4.864590 4.502658 20 C 7.395734 4.108258 2.353425 4.133856 4.647240 21 C 5.939480 3.806559 6.069523 4.199986 1.340835 22 C 1.710515 6.002067 10.143409 5.125113 5.860021 23 C 7.489786 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634862 11.128082 5.188979 6.619888 25 C 7.055646 5.362883 6.576551 4.014010 2.087965 26 C 4.698511 8.709062 12.423503 6.536746 7.700572 27 C 4.972799 8.080880 11.081293 4.940149 6.762419 28 C 6.072993 9.988240 13.529880 7.465509 8.732878 29 C 6.289768 9.443607 12.303039 6.109439 7.914511 30 C 6.761451 10.323308 13.480007 7.285791 8.832872 31 C 8.185782 11.714729 14.740412 8.513035 10.075017 32 H 2.767353 2.330126 6.071433 3.302950 4.099167 33 H 3.259186 3.891357 7.434653 2.590901 2.072425 34 H 3.393814 2.307412 6.345004 3.353574 2.058697 35 H 4.382712 4.941358 6.929150 2.531638 5.190598 36 H 4.786381 3.889047 5.438903 3.106066 5.164698 37 H 3.829449 4.586898 7.060188 3.847146 5.932797 38 H 5.193323 4.597693 6.379847 0.976566 2.439096 39 H 6.457765 4.491111 4.495514 2.324046 3.846958 40 H 6.933417 2.569971 2.608191 5.837224 5.205951 41 H 8.351463 5.192149 2.596884 4.754372 5.442440 42 H 5.845083 3.433434 6.097842 4.874725 2.130494 43 H 2.445364 6.812372 11.102847 6.169538 6.683945 44 H 7.990105 6.363827 7.067364 4.607839 3.129200 45 H 4.429053 8.668355 12.652913 7.016169 7.901119 46 H 4.904636 7.477009 10.168065 4.044034 6.158927 47 H 6.771538 10.836639 14.517460 8.493777 9.611556 48 H 7.113904 9.932497 12.430956 6.283634 8.258697 6 7 8 9 10 6 N 0.000000 7 N 5.093515 0.000000 8 N 6.964964 2.252696 0.000000 9 N 7.608517 10.731144 12.731690 0.000000 10 C 3.230826 2.969177 4.488005 10.390355 0.000000 11 C 2.494415 4.447411 5.929783 10.046085 1.559951 12 C 3.586928 2.425691 3.605241 10.451327 1.545800 13 C 4.669364 3.409357 4.386123 11.829473 1.533406 14 C 3.018767 5.376485 7.009873 10.085509 2.550037 15 C 1.298392 4.884406 6.488542 8.867629 2.553567 16 C 5.519490 4.295945 4.659786 12.928728 2.574581 17 C 5.495349 3.689002 4.700556 12.221051 2.546864 18 C 1.376529 5.987992 7.756073 6.861727 4.435745 19 C 6.848956 5.214973 5.202578 14.223795 3.864204 20 C 6.830070 4.713899 5.236740 13.572978 3.841964 21 C 6.059085 2.196953 1.323571 12.313803 3.594822 22 C 2.313956 6.459963 7.932481 7.769754 4.805016 23 C 7.391137 5.364095 5.450264 14.493693 4.329297 24 C 2.453197 6.714601 8.615645 5.392295 5.549437 25 C 6.402969 1.322769 1.352565 11.777720 4.116794 26 C 3.743545 7.843935 9.629510 4.830628 6.819661 27 C 2.828232 6.591365 8.674625 4.831245 5.636087 28 C 4.877459 8.717840 10.571992 3.509213 7.924385 29 C 4.213329 7.605191 9.706458 3.509482 6.927491 30 C 5.069921 8.615029 10.611622 2.590980 7.975971 31 C 6.464217 9.753246 11.757010 1.162659 9.295170 32 H 3.327773 4.959248 6.082552 10.933731 2.142270 33 H 2.972917 2.730925 4.162128 9.479861 2.159789 34 H 4.067513 3.300840 3.916569 11.131375 2.193584 35 H 2.788840 5.287302 7.161559 9.302566 2.828771 36 H 4.057129 5.499130 6.959138 11.051080 2.764466 37 H 3.250598 6.381101 7.969264 10.119934 3.498861 38 H 3.788693 1.921181 4.050944 9.738517 1.932031 39 H 5.268542 3.538229 4.939752 11.520024 2.709102 40 H 7.580950 6.051503 5.757672 15.062936 4.726879 41 H 7.571711 5.289683 5.822840 13.981959 4.712020 42 H 6.410165 3.226026 2.152633 12.918139 4.004053 43 H 3.358003 7.318840 8.674677 7.741329 5.824187 44 H 7.105738 2.102383 2.149514 11.943383 4.950603 45 H 4.108441 8.208603 9.829392 5.631448 7.095622 46 H 2.446330 5.907480 8.069251 5.650480 4.877426 47 H 5.844271 9.638230 11.411342 3.492060 8.893963 48 H 4.841983 7.788984 9.953438 3.492752 7.268692 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066684 0.000000 15 C 1.504672 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813620 4.486531 17 C 3.570321 3.635426 1.396258 3.628593 4.915797 18 C 3.672370 4.449733 5.905515 4.275581 2.218702 19 C 4.435459 4.400198 2.450309 4.832916 5.824536 20 C 4.744224 4.800176 2.441080 4.681958 6.168686 21 C 4.896073 2.530906 3.609255 6.110984 5.431316 22 C 3.910869 4.571906 6.187055 4.756872 2.436331 23 C 5.069544 5.082687 2.795985 5.174688 6.526000 24 C 4.938420 5.578791 7.044893 5.326000 3.582464 25 C 5.634046 3.474952 4.213437 6.560414 6.142879 26 C 6.168991 6.680538 8.326502 6.619048 4.728366 27 C 5.218580 5.877650 7.077773 5.347072 4.120560 28 C 7.360382 7.819749 9.434156 7.689210 5.975579 29 C 6.580940 7.143382 8.347602 6.620807 5.505693 30 C 7.542187 8.027163 9.448577 7.694575 6.305292 31 C 8.916339 9.352453 10.749056 8.998916 7.715451 32 H 1.094343 2.812472 2.633323 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149373 2.579339 34 H 2.762723 1.089948 2.829995 4.230683 3.124378 35 H 2.165248 4.184883 3.537967 1.091002 2.743760 36 H 2.170609 4.234977 2.692160 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781442 3.745970 39 H 3.761867 3.869269 2.130343 3.645683 4.943534 40 H 5.145142 5.084881 3.426299 5.607620 6.464632 41 H 5.628966 5.707775 3.426356 5.390953 7.026907 42 H 5.086320 2.870353 3.919108 6.387114 5.615762 43 H 4.944826 5.449427 7.188716 5.797007 3.496176 44 H 6.481073 4.457951 5.010553 7.275151 6.979254 45 H 6.356978 6.822691 8.582454 6.942785 4.859620 46 H 4.565034 5.317277 6.248044 4.563384 3.713113 47 H 8.300169 8.702782 10.410588 8.673584 6.872191 48 H 7.043781 7.601272 8.608220 6.936115 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640081 6.814342 0.000000 19 C 1.384615 2.782718 7.998664 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286243 6.826278 4.501578 4.967785 22 C 6.654360 7.289139 1.372954 8.007440 8.555816 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917029 7.797101 1.469654 9.266939 9.165016 25 C 4.877267 4.314793 7.252517 5.542622 5.040538 26 C 9.117320 9.143928 2.509723 10.483677 10.510547 27 C 8.133391 7.594761 2.481071 9.430582 8.962072 28 C 10.316491 10.141559 3.778462 11.674489 11.520285 29 C 9.454410 8.763518 3.760529 10.734627 10.120412 30 C 10.473078 9.976415 4.270775 11.793947 11.348627 31 C 11.819637 11.195298 5.699077 13.125805 12.557438 32 H 2.736674 3.856071 4.305599 3.967523 4.822784 33 H 4.135605 4.487382 3.628608 5.466149 5.742831 34 H 2.891524 4.123832 4.787063 4.167587 5.117538 35 H 4.548225 3.839412 4.089523 5.566479 4.988529 36 H 3.347289 3.002398 5.342224 4.128847 3.842418 37 H 4.527547 4.630487 4.294494 5.489176 5.574009 38 H 4.015340 2.893806 4.928733 5.069051 4.213438 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650482 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676440 4.781581 7.099519 4.361396 5.342859 43 H 7.572923 8.328524 2.219766 8.915304 9.581923 44 H 5.763140 4.862632 7.956960 6.323491 5.493190 45 H 9.229521 9.525912 2.744185 10.600635 10.868655 46 H 7.383910 6.649308 2.668700 8.633478 8.001666 47 H 11.240642 11.165006 4.653937 12.608535 12.543505 48 H 9.803670 8.856478 4.628107 11.027598 10.178075 21 22 23 24 25 21 C 0.000000 22 C 6.865968 0.000000 23 C 5.039463 8.844952 0.000000 24 C 7.828988 2.537099 9.800631 0.000000 25 C 2.089243 7.654420 5.589853 7.956725 0.000000 26 C 8.833075 3.023295 11.093471 1.402923 9.031413 27 C 8.045807 3.775602 9.771823 1.402355 7.827391 28 C 9.883715 4.406698 12.200162 2.424385 9.869831 29 C 9.184134 4.956927 11.006454 2.425259 8.776359 30 C 10.047692 5.215311 12.165926 2.801316 9.757640 31 C 11.279618 6.619985 13.437215 4.229636 10.841228 32 H 4.931868 4.210356 4.841039 5.685565 6.023747 33 H 3.201144 3.814251 6.125417 4.662344 3.870492 34 H 2.644258 4.596321 5.107551 6.056697 4.134341 35 H 6.394957 4.866509 5.723464 4.890038 6.515559 36 H 6.130151 5.780540 4.312259 6.390235 6.560701 37 H 6.992254 4.638549 5.929343 5.349396 7.579654 38 H 3.676305 5.656477 5.115916 5.626756 3.139003 39 H 4.673878 7.271888 3.372240 7.419847 4.259040 40 H 5.013019 8.508877 2.162160 9.982406 6.291571 41 H 5.752843 9.428321 2.144633 9.837040 5.505676 42 H 1.081205 6.933259 5.137442 8.216920 3.149026 43 H 7.602630 1.080619 9.816344 2.947142 8.460835 44 H 3.135009 8.473714 6.176468 8.520943 1.081465 45 H 8.945420 2.725233 11.329843 2.165019 9.368944 46 H 7.481194 4.041488 8.876013 2.146418 7.163497 47 H 10.712469 5.065775 13.185261 3.407462 10.756787 48 H 9.543764 5.899328 11.167070 3.408624 8.917841 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136970 8.074133 7.515917 8.388942 33 H 5.702741 5.023911 6.817053 6.258282 7.061749 34 H 7.053639 6.554367 8.282853 7.860838 8.644880 35 H 6.244510 4.653919 7.180336 5.843033 7.012796 36 H 7.699227 6.337768 8.754300 7.578877 8.706210 37 H 6.537071 5.503366 7.625881 6.756757 7.725911 38 H 6.923143 5.325945 7.787053 6.401812 7.563863 39 H 8.796047 7.039227 9.685847 8.115607 9.387400 40 H 11.140787 10.253479 12.380318 11.584970 12.589001 41 H 11.208842 9.502354 12.145385 10.582899 11.865027 42 H 9.154316 8.590543 10.284708 9.784621 10.576890 43 H 2.914560 4.322616 4.251002 5.322140 5.296577 44 H 9.593324 8.244664 10.320340 9.074184 10.085531 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381994 3.255962 0.000000 34 H 10.009039 2.600697 1.779371 0.000000 35 H 8.253050 3.058782 4.262089 4.741861 0.000000 36 H 9.983805 2.497252 4.715035 4.522366 1.776205 37 H 9.032211 2.474151 4.856140 4.871244 1.774243 38 H 8.734604 4.031691 2.595469 3.460912 3.485377 39 H 10.537637 4.316164 4.524805 4.583234 3.536805 40 H 13.947529 4.492454 6.144166 4.647957 6.436776 41 H 13.010796 5.802723 6.595950 6.117770 5.550460 42 H 11.854686 4.892618 3.584329 2.543418 6.828024 43 H 6.630579 5.142604 4.653969 5.377110 5.922953 44 H 11.073306 6.955244 4.764856 5.186555 7.110678 45 H 4.579426 6.841237 5.857516 7.035038 6.727609 46 H 4.595303 5.568495 4.590106 6.084935 3.764411 47 H 2.674648 8.952500 7.679106 9.101273 8.210235 48 H 2.674653 8.044135 6.782524 8.410829 6.042570 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982823 4.816678 0.000000 39 H 3.161972 4.703487 2.407630 0.000000 40 H 4.931729 6.133624 6.047650 4.950171 0.000000 41 H 4.514282 6.281911 4.762547 2.499037 4.299195 42 H 6.394128 7.165871 4.506812 5.344463 4.652658 43 H 6.815837 5.598871 6.651078 8.332550 9.348729 44 H 7.244156 8.325831 3.662557 4.640792 7.107311 45 H 8.026550 6.781281 7.418353 9.290131 11.169110 46 H 5.484981 4.852758 4.466815 6.038841 9.507870 47 H 9.749723 8.557210 8.798573 10.735912 13.276558 48 H 7.810250 7.145145 6.522414 8.103585 11.935198 41 42 43 44 45 41 H 0.000000 42 H 6.217624 0.000000 43 H 10.473560 7.597279 0.000000 44 H 5.767596 4.166306 9.282425 0.000000 45 H 11.639676 9.144841 2.246487 10.012280 0.000000 46 H 8.494057 8.085691 4.795916 7.557525 4.296970 47 H 13.190958 11.066817 4.697755 11.212818 2.451857 48 H 10.535533 10.230378 6.345085 9.101694 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760236 0.0623325 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4217404554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3029 1938. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000472 -0.000002871 -0.000001920 2 9 0.000000314 -0.000002238 -0.000000703 3 9 -0.000000127 0.000001154 -0.000000192 4 8 -0.000000203 0.000001366 0.000000579 5 7 0.000000014 -0.000000973 0.000002586 6 7 0.000000074 -0.000000192 -0.000001279 7 7 -0.000000279 0.000000297 0.000003569 8 7 -0.000000189 -0.000001077 0.000004804 9 7 -0.000000269 0.000002473 -0.000000043 10 6 0.000000002 0.000000059 0.000000049 11 6 0.000000162 -0.000000389 -0.000001554 12 6 0.000000077 -0.000001276 0.000001199 13 6 -0.000000014 0.000000309 0.000000055 14 6 0.000000024 0.000001008 -0.000002629 15 6 0.000000206 -0.000000974 -0.000001555 16 6 0.000000132 -0.000000813 -0.000000366 17 6 -0.000000263 0.000001776 0.000000272 18 6 0.000000221 -0.000001046 -0.000001322 19 6 0.000000055 -0.000000571 -0.000000494 20 6 -0.000000263 0.000002067 0.000000272 21 6 0.000000001 -0.000001863 0.000003583 22 6 0.000000390 -0.000002548 -0.000001716 23 6 -0.000000076 0.000000886 -0.000000100 24 6 0.000000086 -0.000000313 -0.000001079 25 6 -0.000000222 0.000000087 0.000004737 26 6 0.000000248 -0.000001118 -0.000001180 27 6 -0.000000098 0.000001245 -0.000000699 28 6 0.000000113 -0.000000387 -0.000001052 29 6 -0.000000094 0.000001974 -0.000000379 30 6 -0.000000051 0.000001136 -0.000000538 31 6 -0.000000379 0.000001827 -0.000000192 32 1 0.000000258 -0.000001289 -0.000001972 33 1 0.000000096 -0.000001407 0.000001337 34 1 0.000000221 -0.000002391 0.000000831 35 1 -0.000000096 0.000001926 -0.000002258 36 1 -0.000000022 0.000001427 -0.000002694 37 1 0.000000146 0.000000673 -0.000003803 38 1 -0.000000260 0.000001388 0.000001683 39 1 -0.000000357 0.000002678 0.000000617 40 1 0.000000233 -0.000001487 -0.000000748 41 1 -0.000000405 0.000003198 0.000000522 42 1 0.000000137 -0.000002921 0.000003180 43 1 0.000000531 -0.000003455 -0.000001851 44 1 -0.000000460 0.000001029 0.000005644 45 1 0.000000336 -0.000002342 -0.000001466 46 1 -0.000000203 0.000001874 -0.000000624 47 1 0.000000164 -0.000001070 -0.000001002 48 1 -0.000000384 0.000003153 -0.000000112 ------------------------------------------------------------------- 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 0.000000162 RMS 0.000000025 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 82 DE= -4.27D-11 DEPred=-1.97D-12 R= 2.17D+01 Trust test= 2.17D+01 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00027 0.00157 0.00294 0.00373 0.00473 Eigenvalues --- 0.00560 0.01004 0.01244 0.01428 0.01523 Eigenvalues --- 0.01810 0.01925 0.01950 0.02067 0.02074 Eigenvalues --- 0.02137 0.02156 0.02167 0.02174 0.02201 Eigenvalues --- 0.02203 0.02210 0.02219 0.02234 0.02239 Eigenvalues --- 0.02251 0.02269 0.02277 0.02295 0.02486 Eigenvalues --- 0.02524 0.02732 0.02898 0.03923 0.04736 Eigenvalues --- 0.04881 0.04966 0.05533 0.05606 0.05702 Eigenvalues --- 0.05785 0.05918 0.06461 0.06713 0.07204 Eigenvalues --- 0.07571 0.08194 0.09057 0.09366 0.12273 Eigenvalues --- 0.13730 0.14642 0.15133 0.15974 0.15995 Eigenvalues --- 0.16001 0.16003 0.16011 0.16018 0.16029 Eigenvalues --- 0.16075 0.16131 0.16598 0.16751 0.17338 Eigenvalues --- 0.17990 0.18647 0.19212 0.21497 0.21997 Eigenvalues --- 0.22549 0.22757 0.23320 0.23725 0.24251 Eigenvalues --- 0.24363 0.24589 0.24906 0.24997 0.25067 Eigenvalues --- 0.25261 0.25883 0.26083 0.26771 0.27769 Eigenvalues --- 0.28270 0.29358 0.30050 0.30886 0.31971 Eigenvalues --- 0.32705 0.32807 0.33769 0.34451 0.34495 Eigenvalues --- 0.34549 0.34626 0.34780 0.35199 0.35326 Eigenvalues --- 0.35409 0.35462 0.35470 0.35526 0.35598 Eigenvalues --- 0.35699 0.35744 0.36031 0.36161 0.36285 Eigenvalues --- 0.37337 0.41232 0.42128 0.42760 0.42998 Eigenvalues --- 0.43316 0.44287 0.45310 0.46386 0.46432 Eigenvalues --- 0.46890 0.47143 0.47628 0.47741 0.48144 Eigenvalues --- 0.48919 0.49848 0.50863 0.52659 0.53534 Eigenvalues --- 0.53776 0.55362 0.56850 0.57635 0.61670 Eigenvalues --- 0.63259 0.66324 1.27015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.22457701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.71271112D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 -0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 0.00000 0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61654 0.00000 0.00000 -0.00000 -0.00000 2.61654 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 2.62016 -0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61853 -0.00000 0.00000 -0.00000 -0.00000 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 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65007 -0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69913 -0.00000 0.00000 -0.00000 -0.00000 2.69913 A1 1.56373 -0.00000 0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 0.00000 0.00000 0.00000 1.86931 A3 2.09774 0.00000 0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 0.00000 0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 -0.00000 0.00000 0.00000 0.00000 2.27378 A6 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90864 -0.00000 0.00000 0.00000 0.00000 1.90864 A14 1.92468 -0.00000 0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 0.00000 0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 0.00000 0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92038 -0.00000 0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A20 1.87278 0.00000 0.00000 0.00000 0.00000 1.87278 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89321 0.00000 0.00000 -0.00000 -0.00000 1.89321 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87754 A24 1.89622 0.00000 0.00000 0.00000 0.00000 1.89622 A25 1.94583 -0.00000 0.00000 -0.00000 -0.00000 1.94583 A26 1.90580 -0.00000 0.00000 -0.00000 -0.00000 1.90580 A27 2.14683 -0.00000 0.00000 0.00000 0.00000 2.14683 A28 2.10647 0.00000 0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 -0.00000 0.00000 0.00000 0.00000 2.02988 A30 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 0.00000 0.00000 -0.00000 -0.00000 1.92005 A33 1.89954 -0.00000 0.00000 0.00000 0.00000 1.89954 A34 1.89642 -0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89118 -0.00000 0.00000 0.00000 0.00000 1.89118 A36 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A38 2.19141 -0.00000 0.00000 -0.00000 -0.00000 2.19141 A39 2.08243 -0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04281 0.00000 0.00000 -0.00000 -0.00000 2.04281 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 2.05652 0.00000 0.00000 -0.00000 -0.00000 2.05652 A44 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A47 2.20524 0.00000 0.00000 -0.00000 -0.00000 2.20524 A48 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11054 A50 2.12402 0.00000 0.00000 -0.00000 -0.00000 2.12402 A51 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 A52 2.12154 -0.00000 0.00000 0.00000 0.00000 2.12154 A53 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A54 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A55 2.14389 0.00000 0.00000 -0.00000 -0.00000 2.14389 A56 2.21243 0.00000 0.00000 0.00000 0.00000 2.21243 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A59 2.25462 -0.00000 0.00000 -0.00000 -0.00000 2.25462 A60 2.06896 0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08481 -0.00000 0.00000 0.00000 0.00000 2.08481 A62 2.12941 0.00000 0.00000 -0.00000 -0.00000 2.12941 A63 2.12514 0.00000 0.00000 -0.00000 -0.00000 2.12514 A64 2.08552 0.00000 0.00000 0.00000 0.00000 2.08553 A65 2.07252 -0.00000 0.00000 0.00000 0.00000 2.07252 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12297 0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15824 -0.00000 0.00000 0.00000 0.00000 2.15824 A69 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A70 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A71 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A72 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A73 2.07364 0.00000 0.00000 0.00000 0.00000 2.07364 A74 2.09917 0.00000 0.00000 -0.00000 -0.00000 2.09917 A75 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A76 2.09886 -0.00000 0.00000 0.00000 0.00000 2.09886 A77 2.09329 0.00000 0.00000 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0.00000 3.14097 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 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 0.000414 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-9.170702D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750573 -1.701703 2.561327 2 9 0 -3.564260 -1.135701 1.728404 3 9 0 -6.998784 -1.092838 -1.443611 4 8 0 -0.864753 0.296317 -1.249931 5 7 0 -2.135559 2.031955 0.742275 6 7 0 1.550933 -1.020031 0.227139 7 7 0 -1.833493 2.740000 -0.366201 8 7 0 -3.515299 3.729873 0.759106 9 7 0 8.659227 0.911857 -1.677993 10 6 0 -1.554887 -0.207038 -0.135170 11 6 0 -0.884122 -1.560242 0.255162 12 6 0 -1.434002 0.798785 1.032393 13 6 0 -3.029925 -0.450646 -0.476129 14 6 0 -0.801591 -2.504675 -0.945170 15 6 0 0.479672 -1.381894 0.865322 16 6 0 -3.962323 -0.898785 0.459986 17 6 0 -3.507808 -0.232433 -1.769786 18 6 0 2.650903 -0.965729 1.052941 19 6 0 -5.297006 -1.122120 0.166898 20 6 0 -4.838928 -0.442687 -2.115128 21 6 0 -3.139805 2.632589 1.396925 22 6 0 2.402115 -1.304556 2.359961 23 6 0 -5.712452 -0.884520 -1.134412 24 6 0 3.947707 -0.566695 0.488178 25 6 0 -2.690775 3.745957 -0.312964 26 6 0 5.110920 -0.519124 1.271036 27 6 0 4.033310 -0.222444 -0.868569 28 6 0 6.322950 -0.139918 0.719956 29 6 0 5.240484 0.158284 -1.431460 30 6 0 6.394732 0.201761 -0.638281 31 6 0 7.643051 0.593231 -1.211474 32 1 0 -1.525453 -2.012158 1.018085 33 1 0 -0.376815 1.029790 1.186607 34 1 0 -1.850168 0.392404 1.954156 35 1 0 -0.146582 -2.087092 -1.711247 36 1 0 -1.792562 -2.665206 -1.377422 37 1 0 -0.401427 -3.472622 -0.632684 38 1 0 -1.066360 1.250208 -1.305862 39 1 0 -2.801637 0.105072 -2.520004 40 1 0 -5.984064 -1.468902 0.929482 41 1 0 -5.197480 -0.270172 -3.123591 42 1 0 -3.552522 2.246606 2.318709 43 1 0 3.084737 -1.344287 3.196732 44 1 0 -2.712140 4.513950 -1.074080 45 1 0 5.076412 -0.781462 2.323172 46 1 0 3.134919 -0.257936 -1.474257 47 1 0 7.216265 -0.107012 1.334357 48 1 0 5.295669 0.422803 -2.482109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430790 0.000000 3 F 8.744300 4.675412 0.000000 4 O 4.596417 4.267142 6.292345 0.000000 5 N 5.057559 3.612158 6.180080 2.931940 0.000000 6 N 2.560016 5.332201 8.711737 3.122506 4.813543 7 N 5.914096 4.733285 6.521632 2.773269 1.349552 8 N 7.137765 4.961427 6.343909 4.780265 2.187897 9 N 9.346087 12.853391 15.787560 9.553445 11.119340 10 C 3.849710 2.893597 5.668569 1.404401 2.473899 11 C 2.830306 3.087688 6.363442 2.390082 3.835003 12 C 3.655467 2.960518 6.377745 2.405311 1.448123 13 C 5.008338 2.369553 4.135247 2.417581 2.906494 14 C 3.917843 4.080984 6.375494 2.818230 5.020752 15 C 1.747025 4.142330 7.832115 3.016317 4.302201 16 C 5.222231 1.350359 3.589072 3.734572 3.464966 17 C 6.249088 3.613367 3.610208 2.745098 3.649790 18 C 2.535378 6.254070 9.968219 4.388145 5.656221 19 C 6.530116 2.332573 2.343213 4.864590 4.502665 20 C 7.395733 4.108258 2.353425 4.133855 4.647236 21 C 5.939441 3.806581 6.069528 4.199985 1.340835 22 C 1.710515 6.002083 10.143416 5.125089 5.860008 23 C 7.489791 3.587972 1.339272 4.990783 4.982163 24 C 3.975909 7.634891 11.128086 5.188986 6.619944 25 C 7.055595 5.362905 6.576568 4.014011 2.087965 26 C 4.698507 8.709081 12.423501 6.536733 7.700587 27 C 4.972801 8.080926 11.081306 4.940199 6.762549 28 C 6.072990 9.988267 13.529881 7.465509 8.732921 29 C 6.289769 9.443657 12.303054 6.109494 7.914655 30 C 6.761449 10.323349 13.480016 7.285820 8.832973 31 C 8.185780 11.714773 14.740422 8.513070 10.075131 32 H 2.767359 2.330121 6.071445 3.302950 4.099165 33 H 3.259127 3.891362 7.434653 2.590904 2.072425 34 H 3.393787 2.307419 6.345000 3.353573 2.058697 35 H 4.382727 4.941342 6.929130 2.531643 5.190601 36 H 4.786399 3.889017 5.438885 3.106075 5.164696 37 H 3.829486 4.586878 7.060177 3.847150 5.932798 38 H 5.193281 4.597699 6.379850 0.976566 2.439094 39 H 6.457751 4.491112 4.495515 2.324044 3.846946 40 H 6.933430 2.569972 2.608190 5.837225 5.205962 41 H 8.351462 5.192149 2.596884 4.754371 5.442432 42 H 5.845052 3.433454 6.097841 4.874723 2.130494 43 H 2.445365 6.812390 11.102856 6.169511 6.683925 44 H 7.990050 6.363850 7.067386 4.607841 3.129200 45 H 4.429045 8.668358 12.652903 7.016132 7.901080 46 H 4.904641 7.477065 10.168084 4.044118 6.159103 47 H 6.771533 10.836659 14.517457 8.493766 9.611573 48 H 7.113906 9.932557 12.430978 6.283713 8.258884 6 7 8 9 10 6 N 0.000000 7 N 5.093546 0.000000 8 N 6.965004 2.252696 0.000000 9 N 7.608520 10.731266 12.731840 0.000000 10 C 3.230842 2.969179 4.488008 10.390398 0.000000 11 C 2.494414 4.447412 5.929787 10.046087 1.559951 12 C 3.586970 2.425691 3.605241 10.451423 1.545800 13 C 4.669373 3.409363 4.386130 11.829505 1.533407 14 C 3.018749 5.376489 7.009876 10.085475 2.550037 15 C 1.298392 4.884402 6.488547 8.867631 2.553567 16 C 5.519502 4.295958 4.659804 12.928763 2.574582 17 C 5.495350 3.689002 4.700555 12.221071 2.546863 18 C 1.376529 5.988004 7.756099 6.861726 4.435752 19 C 6.848964 5.214987 5.202598 14.223822 3.864204 20 C 6.830070 4.713902 5.236742 13.572990 3.841964 21 C 6.059129 2.196953 1.323571 12.313943 3.594824 22 C 2.313956 6.459935 7.932465 7.769750 4.805007 23 C 7.391140 5.364105 5.450277 14.493710 4.329297 24 C 2.453198 6.714645 8.615704 5.392295 5.549456 25 C 6.403002 1.322769 1.352565 11.777860 4.116797 26 C 3.743546 7.843933 9.629522 4.830628 6.819662 27 C 2.828236 6.591496 8.674770 4.831244 5.636138 28 C 4.877460 8.717868 10.572037 3.509214 7.924397 29 C 4.213332 7.605339 9.706625 3.509481 6.927546 30 C 5.069923 8.615124 10.611738 2.590980 7.976007 31 C 6.464219 9.753358 11.757147 1.162659 9.295210 32 H 3.327771 4.959248 6.082556 10.933728 2.142271 33 H 2.972971 2.730923 4.162126 9.479974 2.159790 34 H 4.067560 3.300840 3.916569 11.131474 2.193583 35 H 2.788820 5.287308 7.161563 9.302531 2.828771 36 H 4.057114 5.499136 6.959139 11.051046 2.764466 37 H 3.250570 6.381104 7.969267 10.119870 3.498861 38 H 3.788706 1.921181 4.050943 9.738584 1.932030 39 H 5.268540 3.538221 4.939743 11.520039 2.709101 40 H 7.580960 6.051520 5.757699 15.062966 4.726880 41 H 7.571708 5.289683 5.822837 13.981963 4.712020 42 H 6.410213 3.226026 2.152633 12.918282 4.004053 43 H 3.358003 7.318803 8.674653 7.741322 5.824176 44 H 7.105765 2.102383 2.149514 11.943525 4.950607 45 H 4.108439 8.208544 9.829341 5.631449 7.095600 46 H 2.446334 5.907666 8.069444 5.650479 4.877502 47 H 5.844273 9.638230 11.411357 3.492060 8.893966 48 H 4.841988 7.789185 9.953660 3.492750 7.268765 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523978 2.526597 0.000000 14 C 1.529563 3.901736 3.066677 0.000000 15 C 1.504671 2.906100 3.870915 2.485991 0.000000 16 C 3.155123 3.098677 1.395172 3.813604 4.486536 17 C 3.570325 3.635422 1.396258 3.628593 4.915796 18 C 3.672369 4.449761 5.905521 4.275572 2.218702 19 C 4.435458 4.400200 2.450309 4.832898 5.824541 20 C 4.744228 4.800173 2.441079 4.681953 6.168687 21 C 4.896076 2.530906 3.609258 6.110985 5.431325 22 C 3.910870 4.571900 6.187053 4.756880 2.436332 23 C 5.069546 5.082686 2.795985 5.174676 6.526003 24 C 4.938420 5.578843 7.044906 5.325981 3.582465 25 C 5.634049 3.474952 4.213446 6.560419 6.142878 26 C 6.168991 6.680556 8.326502 6.619045 4.728365 27 C 5.218583 5.877760 7.077809 5.347028 4.120564 28 C 7.360383 7.819788 9.434164 7.689200 5.975579 29 C 6.580944 7.143499 8.347642 6.620762 5.505696 30 C 7.542189 8.027245 9.448603 7.694546 6.305294 31 C 8.916341 9.352544 10.749086 8.998884 7.715453 32 H 1.094343 2.812467 2.633331 2.149632 2.107391 33 H 2.798788 1.093064 3.463434 4.149379 2.579343 34 H 2.762725 1.089948 2.829991 4.230682 3.124395 35 H 2.165248 4.184889 3.537957 1.091002 2.743758 36 H 2.170608 4.234974 2.692150 1.092994 3.440907 37 H 2.162975 4.699320 4.008223 1.093023 2.718732 38 H 3.220036 2.409643 2.727077 3.781447 3.745960 39 H 3.761872 3.869262 2.130343 3.645691 4.943530 40 H 5.145140 5.084886 3.426299 5.607600 6.464640 41 H 5.628971 5.707771 3.426356 5.390952 7.026906 42 H 5.086323 2.870353 3.919107 6.387112 5.615775 43 H 4.944827 5.449415 7.188714 5.797016 3.496177 44 H 6.481076 4.457950 5.010564 7.275157 6.979249 45 H 6.356974 6.822666 8.582437 6.942797 4.859615 46 H 4.565039 5.317423 6.248096 4.563319 3.713119 47 H 8.300169 8.702802 10.410589 8.673583 6.872191 48 H 7.043787 7.601418 8.608274 6.936057 6.136453 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640093 6.814340 0.000000 19 C 1.384615 2.782718 7.998674 0.000000 20 C 2.758201 1.391168 8.149098 2.424687 0.000000 21 C 3.744995 4.286238 6.826311 4.501591 4.967781 22 C 6.654369 7.289132 1.372954 8.007451 8.555813 23 C 2.367544 2.385241 8.645046 1.386527 1.385664 24 C 7.917048 7.797104 1.469654 9.266953 9.165016 25 C 4.877285 4.314795 7.252531 5.542642 5.040545 26 C 9.117328 9.143919 2.509722 10.483684 10.510538 27 C 8.133427 7.594784 2.481072 9.430609 8.962088 28 C 10.316507 10.141557 3.778462 11.674501 11.520282 29 C 9.454450 8.763545 3.760530 10.734657 10.120430 30 C 10.473108 9.976429 4.270775 11.793969 11.348635 31 C 11.819670 11.195315 5.699077 13.125830 12.557449 32 H 2.736679 3.856083 4.305599 3.967530 4.822798 33 H 4.135607 4.487380 3.628641 5.466150 5.742829 34 H 2.891524 4.123826 4.787102 4.167586 5.117532 35 H 4.548209 3.839404 4.089512 5.566459 4.988516 36 H 3.347264 3.002400 5.342216 4.128821 3.842414 37 H 4.527532 4.630489 4.294480 5.489160 5.574008 38 H 4.015344 2.893806 4.928729 5.069056 4.213439 39 H 3.351904 1.084164 6.606265 3.866821 2.148143 40 H 2.152417 3.866103 8.650496 1.083440 3.410880 41 H 3.842238 2.165457 8.917642 3.400447 1.084121 42 H 3.676448 4.781572 7.099560 4.361403 5.342850 43 H 7.572933 8.328516 2.219766 8.915317 9.581921 44 H 5.763160 4.862637 7.956967 6.323515 5.493201 45 H 9.229515 9.525889 2.744182 10.600630 10.868635 46 H 7.383957 6.649346 2.668702 8.633513 8.001692 47 H 11.240652 11.164997 4.653936 12.608543 12.543496 48 H 9.803720 8.856519 4.628108 11.027637 10.178104 21 22 23 24 25 21 C 0.000000 22 C 6.865961 0.000000 23 C 5.039468 8.844957 0.000000 24 C 7.829053 2.537097 9.800637 0.000000 25 C 2.089242 7.654393 5.589868 7.956773 0.000000 26 C 8.833097 3.023290 11.093470 1.402923 9.031413 27 C 8.045946 3.775602 9.771842 1.402355 7.827530 28 C 9.883766 4.406694 12.200165 2.424385 9.869863 29 C 9.184290 4.956926 11.006475 2.425259 8.776520 30 C 10.047805 5.215308 12.165939 2.801316 9.757746 31 C 11.279748 6.619982 13.437230 4.229636 10.841355 32 H 4.931869 4.210359 4.841051 5.685564 6.023750 33 H 3.201142 3.814234 6.125417 4.662409 3.870490 34 H 2.644259 4.596330 5.107547 6.056757 4.134341 35 H 6.394959 4.866513 5.723445 4.890018 6.515564 36 H 6.130147 5.780546 4.312242 6.390219 6.560707 37 H 6.992255 4.638564 5.929333 5.349365 7.579658 38 H 3.676304 5.656447 5.115919 5.626774 3.139003 39 H 4.673866 7.271873 3.372240 7.419843 4.259032 40 H 5.013037 8.508894 2.162160 9.982425 6.291596 41 H 5.752835 9.428316 2.144633 9.837035 5.505678 42 H 1.081205 6.933264 5.137441 8.216991 3.149026 43 H 7.602617 1.080619 9.816351 2.947139 8.460798 44 H 3.135008 8.473680 6.176487 8.520984 1.081465 45 H 8.945384 2.725224 11.329832 2.165018 9.368881 46 H 7.481375 4.041491 8.876039 2.146418 7.163691 47 H 10.712493 5.065769 13.185259 3.407462 10.756787 48 H 9.543965 5.899328 11.167099 3.408624 8.918062 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451651 2.451510 1.428320 32 H 6.806951 6.136969 8.074131 7.515916 8.388941 33 H 5.702762 5.024046 6.817099 6.258422 7.061848 34 H 7.053671 6.554473 8.282902 7.860951 8.644967 35 H 6.244506 4.653871 7.180326 5.842985 7.012767 36 H 7.699225 6.337728 8.754291 7.578836 8.706183 37 H 6.537069 5.503288 7.625863 6.756676 7.725859 38 H 6.923129 5.326026 7.787059 6.401902 7.563915 39 H 8.796031 7.039247 9.685838 8.115631 9.387408 40 H 11.140799 10.253508 12.380336 11.585002 12.589027 41 H 11.208828 9.502362 12.145375 10.582910 11.865028 42 H 9.154349 8.590681 10.284769 9.784775 10.577006 43 H 2.914552 4.322615 4.250994 5.322136 5.296570 44 H 9.593314 8.244802 10.320364 9.074347 10.085634 45 H 1.084897 3.404082 2.129728 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159063 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788792 0.000000 33 H 8.382102 3.255951 0.000000 34 H 10.009133 2.600690 1.779371 0.000000 35 H 8.253017 3.058783 4.262102 4.741865 0.000000 36 H 9.983774 2.497253 4.715038 4.522357 1.776206 37 H 9.032153 2.474152 4.856144 4.871244 1.774243 38 H 8.734665 4.031690 2.595469 3.460911 3.485383 39 H 10.537650 4.316177 4.524801 4.583226 3.536805 40 H 13.947558 4.492460 6.144169 4.647959 6.436754 41 H 13.010800 5.802739 6.595947 6.117763 5.550449 42 H 11.854818 4.892618 3.584329 2.543418 6.828024 43 H 6.630572 5.142607 4.653943 5.377116 5.922959 44 H 11.073432 6.955248 4.764853 5.186555 7.110684 45 H 4.579426 6.841234 5.857482 7.035029 6.727620 46 H 4.595302 5.568495 4.590285 6.085068 3.764336 47 H 2.674648 8.952499 7.679128 9.101306 8.210233 48 H 2.674652 8.044134 6.782698 8.410966 6.042507 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.982833 4.816682 0.000000 39 H 3.161988 4.703496 2.407626 0.000000 40 H 4.931698 6.133604 6.047656 4.950171 0.000000 41 H 4.514284 6.281913 4.762546 2.499038 4.299194 42 H 6.394118 7.165870 4.506809 5.344449 4.652671 43 H 6.815846 5.598891 6.651042 8.332533 9.348749 44 H 7.244165 8.325837 3.662558 4.640788 7.107339 45 H 8.026561 6.781308 7.418302 9.290099 11.169112 46 H 5.484925 4.852648 4.466945 6.038878 9.507905 47 H 9.749721 8.557208 8.798561 10.735894 13.276572 48 H 7.810195 7.145040 6.522543 8.103625 11.935237 41 42 43 44 45 41 H 0.000000 42 H 6.217611 0.000000 43 H 10.473554 7.597279 0.000000 44 H 5.767602 4.166306 9.282379 0.000000 45 H 11.639652 9.144819 2.246474 10.012205 0.000000 46 H 8.494076 8.085864 4.795917 7.557720 4.296969 47 H 13.190943 11.066853 4.697746 11.212809 2.451859 48 H 10.535554 10.230572 6.345082 9.101925 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760241 0.0623319 0.0596373 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4197464117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 3427 3132. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1472 484. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 5 cycles NFock= 5 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 0.000000559 -0.000002887 -0.000001965 2 9 0.000000373 -0.000002162 -0.000000785 3 9 -0.000000389 0.000001132 -0.000000277 4 8 -0.000000029 0.000001493 0.000000488 5 7 -0.000000170 -0.000000644 0.000002809 6 7 0.000000049 -0.000000216 -0.000001168 7 7 -0.000000270 0.000000318 0.000003452 8 7 -0.000000203 -0.000001176 0.000004847 9 7 -0.000000367 0.000002447 0.000000083 10 6 -0.000000205 -0.000000274 0.000000222 11 6 0.000000041 -0.000000117 -0.000001661 12 6 0.000000056 -0.000001601 0.000001162 13 6 -0.000000016 0.000000325 0.000000166 14 6 -0.000000006 0.000001099 -0.000002520 15 6 0.000000266 -0.000000967 -0.000001562 16 6 0.000000402 -0.000000777 -0.000000362 17 6 -0.000000140 0.000001787 0.000000395 18 6 0.000000446 -0.000000984 -0.000001335 19 6 -0.000000261 -0.000000562 -0.000000720 20 6 -0.000000327 0.000002068 0.000000158 21 6 0.000000096 -0.000002105 0.000003634 22 6 0.000000215 -0.000002607 -0.000001774 23 6 0.000000261 0.000000883 0.000000216 24 6 -0.000000059 -0.000000359 -0.000001156 25 6 -0.000000141 0.000000141 0.000004570 26 6 0.000000134 -0.000001116 -0.000001254 27 6 -0.000000088 0.000001204 -0.000000514 28 6 0.000000054 -0.000000448 -0.000000908 29 6 -0.000000230 0.000001980 -0.000000513 30 6 -0.000000145 0.000001111 -0.000000351 31 6 0.000000045 0.000001977 -0.000000561 32 1 0.000000230 -0.000001346 -0.000001970 33 1 0.000000057 -0.000001361 0.000001322 34 1 0.000000223 -0.000002357 0.000000881 35 1 -0.000000114 0.000001883 -0.000002267 36 1 -0.000000035 0.000001388 -0.000002713 37 1 0.000000181 0.000000648 -0.000003825 38 1 -0.000000222 0.000001425 0.000001612 39 1 -0.000000455 0.000002625 0.000000549 40 1 0.000000299 -0.000001469 -0.000000706 41 1 -0.000000373 0.000003204 0.000000511 42 1 0.000000200 -0.000002851 0.000003167 43 1 0.000000406 -0.000003496 -0.000001799 44 1 -0.000000485 0.000001047 0.000005616 45 1 0.000000550 -0.000002292 -0.000001468 46 1 -0.000000212 0.000001882 -0.000000634 47 1 0.000000181 -0.000001068 -0.000000959 48 1 -0.000000384 0.000003177 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005616 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 0.000000359 RMS 0.000000083 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 83 DE= 5.46D-11 DEPred=-9.17D-12 R=-5.95D+00 Trust test=-5.95D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00033 0.00168 0.00270 0.00385 0.00466 Eigenvalues --- 0.00570 0.00994 0.01237 0.01430 0.01522 Eigenvalues --- 0.01812 0.01927 0.01950 0.02064 0.02074 Eigenvalues --- 0.02137 0.02155 0.02167 0.02172 0.02198 Eigenvalues --- 0.02205 0.02209 0.02220 0.02235 0.02239 Eigenvalues --- 0.02251 0.02269 0.02277 0.02295 0.02485 Eigenvalues --- 0.02523 0.02755 0.02884 0.03893 0.04740 Eigenvalues --- 0.04892 0.04972 0.05538 0.05607 0.05699 Eigenvalues --- 0.05776 0.05931 0.06450 0.06715 0.07200 Eigenvalues --- 0.07591 0.08195 0.09015 0.09332 0.12253 Eigenvalues --- 0.13645 0.14470 0.15067 0.15970 0.15995 Eigenvalues --- 0.16002 0.16004 0.16008 0.16016 0.16029 Eigenvalues --- 0.16056 0.16132 0.16603 0.16748 0.17268 Eigenvalues --- 0.17948 0.18722 0.19148 0.21381 0.21984 Eigenvalues --- 0.22544 0.22795 0.23264 0.23706 0.24197 Eigenvalues --- 0.24348 0.24589 0.24857 0.24996 0.25073 Eigenvalues --- 0.25282 0.25841 0.25969 0.26732 0.27774 Eigenvalues --- 0.28232 0.29308 0.29633 0.30999 0.31893 Eigenvalues --- 0.32386 0.32820 0.33871 0.34450 0.34490 Eigenvalues --- 0.34548 0.34618 0.34785 0.35149 0.35264 Eigenvalues --- 0.35408 0.35447 0.35462 0.35525 0.35594 Eigenvalues --- 0.35661 0.35710 0.35903 0.36146 0.36243 Eigenvalues --- 0.37324 0.41260 0.42056 0.42680 0.42977 Eigenvalues --- 0.43271 0.44390 0.45355 0.46383 0.46406 Eigenvalues --- 0.46832 0.46886 0.47616 0.47719 0.48059 Eigenvalues --- 0.48911 0.49816 0.50425 0.52214 0.53380 Eigenvalues --- 0.53689 0.55555 0.56752 0.57700 0.61486 Eigenvalues --- 0.62988 0.66495 1.26878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-6.80122966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23982 0.76018 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65393 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 R30 2.62893 0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 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-3.14140 D115 3.14041 -0.00000 -0.00000 0.00000 -0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14097 0.00000 -0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 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 0.000296 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.059736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701742 2.561326 2 9 0 -3.564252 -1.135668 1.728419 3 9 0 -6.998792 -1.092821 -1.443581 4 8 0 -0.864748 0.296290 -1.249947 5 7 0 -2.135534 2.031956 0.742247 6 7 0 1.550928 -1.020038 0.227147 7 7 0 -1.833471 2.739987 -0.366238 8 7 0 -3.515273 3.729876 0.759062 9 7 0 8.659201 0.911932 -1.677974 10 6 0 -1.554882 -0.207048 -0.135178 11 6 0 -0.884126 -1.560254 0.255166 12 6 0 -1.433983 0.798785 1.032375 13 6 0 -3.029923 -0.450649 -0.476127 14 6 0 -0.801602 -2.504697 -0.945158 15 6 0 0.479668 -1.381911 0.865327 16 6 0 -3.962320 -0.898766 0.459999 17 6 0 -3.507810 -0.232450 -1.769785 18 6 0 2.650900 -0.965747 1.052947 19 6 0 -5.297006 -1.122095 0.166920 20 6 0 -4.838933 -0.442698 -2.115117 21 6 0 -3.139778 2.632600 1.396892 22 6 0 2.402113 -1.304592 2.359963 23 6 0 -5.712457 -0.884510 -1.134391 24 6 0 3.947700 -0.566700 0.488187 25 6 0 -2.690752 3.745946 -0.313011 26 6 0 5.110927 -0.519188 1.271028 27 6 0 4.033284 -0.222370 -0.868542 28 6 0 6.322952 -0.139964 0.719949 29 6 0 5.240453 0.158379 -1.431431 30 6 0 6.394716 0.201797 -0.638268 31 6 0 7.643029 0.593288 -1.211459 32 1 0 -1.525461 -2.012159 1.018092 33 1 0 -0.376794 1.029785 1.186579 34 1 0 -1.850145 0.392417 1.954145 35 1 0 -0.146593 -2.087124 -1.711240 36 1 0 -1.792575 -2.665229 -1.377406 37 1 0 -0.401441 -3.472643 -0.632664 38 1 0 -1.066350 1.250181 -1.305888 39 1 0 -2.801640 0.105038 -2.520011 40 1 0 -5.984063 -1.468860 0.929514 41 1 0 -5.197489 -0.270195 -3.123581 42 1 0 -3.552492 2.246629 2.318683 43 1 0 3.084736 -1.344330 3.196734 44 1 0 -2.712118 4.513930 -1.074136 45 1 0 5.076436 -0.781593 2.323148 46 1 0 3.134883 -0.257816 -1.474217 47 1 0 7.216278 -0.107105 1.334337 48 1 0 5.295623 0.422960 -2.482065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430788 0.000000 3 F 8.744296 4.675413 0.000000 4 O 4.596432 4.267140 6.292346 0.000000 5 N 5.057584 3.612148 6.180078 2.931940 0.000000 6 N 2.560016 5.332191 8.711736 3.122501 4.813523 7 N 5.914124 4.733276 6.521628 2.773269 1.349552 8 N 7.137791 4.961409 6.343891 4.780263 2.187897 9 N 9.346088 12.853365 15.787550 9.553420 11.119273 10 C 3.849722 2.893595 5.668569 1.404402 2.473898 11 C 2.830306 3.087689 6.363441 2.390082 3.835002 12 C 3.655490 2.960512 6.377745 2.405311 1.448123 13 C 5.008343 2.369553 4.135248 2.417581 2.906492 14 C 3.917832 4.080991 6.375499 2.818229 5.020751 15 C 1.747025 4.142325 7.832113 3.016321 4.302199 16 C 5.222231 1.350359 3.589072 3.734572 3.464960 17 C 6.249093 3.613366 3.610208 2.745100 3.649792 18 C 2.535378 6.254059 9.968217 4.388147 5.656210 19 C 6.530113 2.332573 2.343213 4.864590 4.502660 20 C 7.395734 4.108258 2.353425 4.133857 4.647237 21 C 5.939465 3.806564 6.069517 4.199984 1.340835 22 C 1.710515 6.002075 10.143413 5.125101 5.860018 23 C 7.489789 3.587972 1.339272 4.990784 4.982161 24 C 3.975909 7.634876 11.128082 5.188980 6.619917 25 C 7.055624 5.362891 6.576555 4.014009 2.087965 26 C 4.698510 8.709075 12.423504 6.536743 7.700594 27 C 4.972799 8.080896 11.081294 4.940162 6.762466 28 C 6.072993 9.988256 13.529881 7.465510 8.732911 29 C 6.289768 9.443625 12.303039 6.109455 7.914566 30 C 6.761451 10.323326 13.480008 7.285801 8.832919 31 C 8.185782 11.714748 14.740413 8.513047 10.075070 32 H 2.767356 2.330122 6.071439 3.302950 4.099165 33 H 3.259160 3.891358 7.434653 2.590902 2.072425 34 H 3.393803 2.307414 6.345001 3.353573 2.058697 35 H 4.382721 4.941347 6.929135 2.531640 5.190598 36 H 4.786388 3.889029 5.438892 3.106075 5.164698 37 H 3.829465 4.586888 7.060183 3.847148 5.932797 38 H 5.193303 4.597696 6.379850 0.976566 2.439095 39 H 6.457759 4.491112 4.495514 2.324047 3.846952 40 H 6.933424 2.569971 2.608191 5.837224 5.205954 41 H 8.351463 5.192148 2.596884 4.754372 5.442435 42 H 5.845073 3.433436 6.097831 4.874722 2.130494 43 H 2.445364 6.812381 11.102852 6.169524 6.683938 44 H 7.990081 6.363836 7.067370 4.607839 3.129200 45 H 4.429052 8.668366 12.652914 7.016160 7.901127 46 H 4.904637 7.477025 10.168065 4.044054 6.158982 47 H 6.771537 10.836654 14.517461 8.493776 9.611583 48 H 7.113904 9.932516 12.430956 6.283656 8.258762 6 7 8 9 10 6 N 0.000000 7 N 5.093530 0.000000 8 N 6.964985 2.252696 0.000000 9 N 7.608518 10.731198 12.731762 0.000000 10 C 3.230834 2.969178 4.488003 10.390372 0.000000 11 C 2.494415 4.447412 5.929782 10.046085 1.559951 12 C 3.586949 2.425691 3.605241 10.451371 1.545800 13 C 4.669368 3.409360 4.386120 11.829484 1.533406 14 C 3.018759 5.376487 7.009870 10.085493 2.550037 15 C 1.298392 4.884404 6.488545 8.867630 2.553567 16 C 5.519495 4.295951 4.659788 12.928741 2.574581 17 C 5.495349 3.689002 4.700548 12.221056 2.546864 18 C 1.376529 5.987999 7.756090 6.861727 4.435748 19 C 6.848959 5.214980 5.202579 14.223805 3.864203 20 C 6.830069 4.713901 5.236731 13.572979 3.841964 21 C 6.059108 2.196953 1.323571 12.313871 3.594820 22 C 2.313956 6.459951 7.932479 7.769753 4.805012 23 C 7.391137 5.364100 5.450261 14.493697 4.329297 24 C 2.453197 6.714622 8.615678 5.392295 5.549445 25 C 6.402986 1.322769 1.352565 11.777784 4.116794 26 C 3.743545 7.843948 9.629537 4.830628 6.819667 27 C 2.828233 6.591410 8.674679 4.831245 5.636103 28 C 4.877459 8.717864 10.572032 3.509213 7.924394 29 C 4.213329 7.605244 9.706523 3.509482 6.927510 30 C 5.069921 8.615072 10.611680 2.590980 7.975986 31 C 6.464217 9.753295 11.757076 1.162659 9.295186 32 H 3.327772 4.959248 6.082551 10.933729 2.142271 33 H 2.972945 2.730923 4.162129 9.479914 2.159789 34 H 4.067537 3.300840 3.916569 11.131422 2.193584 35 H 2.788833 5.287305 7.161556 9.302551 2.828769 36 H 4.057123 5.499136 6.959135 11.051065 2.764468 37 H 3.250583 6.381103 7.969262 10.119902 3.498861 38 H 3.788698 1.921181 4.050942 9.738542 1.932031 39 H 5.268541 3.538226 4.939741 11.520026 2.709102 40 H 7.580953 6.051511 5.757676 15.062947 4.726879 41 H 7.571709 5.289684 5.822829 13.981955 4.712020 42 H 6.410190 3.226026 2.152633 12.918210 4.004050 43 H 3.358003 7.318823 8.674672 7.741328 5.824182 44 H 7.105752 2.102383 2.149514 11.943447 4.950604 45 H 4.108440 8.208601 9.829404 5.631448 7.095621 46 H 2.446331 5.907535 8.069312 5.650480 4.877448 47 H 5.844271 9.638248 11.411378 3.492060 8.893970 48 H 4.841984 7.789051 9.953516 3.492752 7.268714 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526596 0.000000 14 C 1.529563 3.901735 3.066679 0.000000 15 C 1.504671 2.906097 3.870914 2.485992 0.000000 16 C 3.155123 3.098674 1.395172 3.813610 4.486533 17 C 3.570323 3.635424 1.396258 3.628592 4.915796 18 C 3.672370 4.449749 5.905518 4.275577 2.218702 19 C 4.435458 4.400198 2.450309 4.832905 5.824538 20 C 4.744225 4.800174 2.441079 4.681954 6.168686 21 C 4.896072 2.530906 3.609251 6.110981 5.431321 22 C 3.910870 4.571906 6.187055 4.756875 2.436332 23 C 5.069544 5.082686 2.795985 5.174680 6.526001 24 C 4.938420 5.578817 7.044898 5.325991 3.582464 25 C 5.634046 3.474952 4.213438 6.560415 6.142879 26 C 6.168991 6.680558 8.326505 6.619042 4.728366 27 C 5.218580 5.877691 7.077782 5.347056 4.120561 28 C 7.360382 7.819776 9.434162 7.689201 5.975579 29 C 6.580940 7.143427 8.347613 6.620790 5.505693 30 C 7.542187 8.027201 9.448587 7.694561 6.305292 31 C 8.916339 9.352495 10.749066 8.998901 7.715451 32 H 1.094343 2.812469 2.633327 2.149632 2.107390 33 H 2.798789 1.093064 3.463434 4.149377 2.579342 34 H 2.762724 1.089948 2.829993 4.230682 3.124387 35 H 2.165248 4.184885 3.537958 1.091002 2.743761 36 H 2.170609 4.234976 2.692155 1.092994 3.440907 37 H 2.162975 4.699319 4.008226 1.093024 2.718730 38 H 3.220037 2.409644 2.727076 3.781445 3.745964 39 H 3.761870 3.869266 2.130343 3.645688 4.943533 40 H 5.145139 5.084882 3.426299 5.607607 6.464635 41 H 5.628968 5.707772 3.426356 5.390951 7.026906 42 H 5.086319 2.870353 3.919101 6.387109 5.615769 43 H 4.944826 5.449423 7.188715 5.797011 3.496177 44 H 6.481073 4.457951 5.010555 7.275153 6.979252 45 H 6.356977 6.822700 8.582454 6.942783 4.859619 46 H 4.565035 5.317324 6.248056 4.563364 3.713114 47 H 8.300168 8.702806 10.410592 8.673577 6.872191 48 H 7.043782 7.601324 8.608234 6.936095 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640086 6.814341 0.000000 19 C 1.384615 2.782718 7.998669 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744982 4.286234 6.826298 4.501577 4.967776 22 C 6.654365 7.289136 1.372954 8.007446 8.555814 23 C 2.367543 2.385241 8.645044 1.386527 1.385664 24 C 7.917037 7.797101 1.469654 9.266945 9.165014 25 C 4.877272 4.314790 7.252526 5.542628 5.040537 26 C 9.117327 9.143926 2.509723 10.483684 10.510544 27 C 8.133402 7.594764 2.481072 9.430589 8.962072 28 C 10.316501 10.141559 3.778462 11.674496 11.520284 29 C 9.454422 8.763523 3.760529 10.734635 10.120413 30 C 10.473090 9.976418 4.270775 11.793955 11.348626 31 C 11.819650 11.195302 5.699077 13.125814 12.557438 32 H 2.736676 3.856077 4.305599 3.967526 4.822791 33 H 4.135605 4.487381 3.628627 5.466149 5.742830 34 H 2.891524 4.123829 4.787084 4.167586 5.117535 35 H 4.548213 3.839404 4.089521 5.566464 4.988518 36 H 3.347274 3.002400 5.342220 4.128831 3.842416 37 H 4.527540 4.630489 4.294485 5.489169 5.574009 38 H 4.015342 2.893808 4.928730 5.069054 4.213440 39 H 3.351904 1.084164 6.606270 3.866821 2.148143 40 H 2.152417 3.866103 8.650488 1.083440 3.410881 41 H 3.842238 2.165457 8.917645 3.400446 1.084121 42 H 3.676436 4.781569 7.099544 4.361389 5.342845 43 H 7.572928 8.328520 2.219766 8.915310 9.581922 44 H 5.763147 4.862631 7.956966 6.323499 5.493191 45 H 9.229526 9.525908 2.744184 10.600640 10.868652 46 H 7.383921 6.649313 2.668701 8.633485 8.001667 47 H 11.240651 11.165005 4.653936 12.608543 12.543503 48 H 9.803683 8.856485 4.628107 11.027607 10.178076 21 22 23 24 25 21 C 0.000000 22 C 6.865970 0.000000 23 C 5.039458 8.844955 0.000000 24 C 7.829023 2.537099 9.800632 0.000000 25 C 2.089243 7.654411 5.589856 7.956750 0.000000 26 C 8.833105 3.023295 11.093473 1.402923 9.031431 27 C 8.045860 3.775602 9.771826 1.402355 7.827440 28 C 9.883756 4.406698 12.200164 2.424385 9.869862 29 C 9.184196 4.956927 11.006457 2.425259 8.776418 30 C 10.047748 5.215311 12.165929 2.801316 9.757690 31 C 11.279682 6.619985 13.437218 4.229636 10.841286 32 H 4.931865 4.210357 4.841044 5.685565 6.023746 33 H 3.201145 3.814246 6.125417 4.662377 3.870491 34 H 2.644258 4.596328 5.107548 6.056728 4.134341 35 H 6.394954 4.866513 5.723450 4.890031 6.515558 36 H 6.130145 5.780542 4.312249 6.390228 6.560704 37 H 6.992252 4.638553 5.929338 5.349378 7.579654 38 H 3.676303 5.656462 5.115919 5.626762 3.139002 39 H 4.673867 7.271881 3.372240 7.419844 4.259032 40 H 5.013020 8.508885 2.162160 9.982414 6.291579 41 H 5.752831 9.428318 2.144633 9.837035 5.505672 42 H 1.081205 6.933268 5.137431 8.216959 3.149026 43 H 7.602629 1.080619 9.816347 2.947142 8.460820 44 H 3.135009 8.473701 6.176473 8.520964 1.081465 45 H 8.945436 2.725231 11.329844 2.165018 9.368946 46 H 7.481252 4.041488 8.876015 2.146418 7.163556 47 H 10.712506 5.065774 13.185263 3.407462 10.756811 48 H 9.543836 5.899328 11.167073 3.408624 8.917915 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136969 8.074132 7.515916 8.388941 33 H 5.702765 5.023963 6.817086 6.258338 7.061797 34 H 7.053666 6.554409 8.282886 7.860883 8.644922 35 H 6.244506 4.653904 7.180329 5.843017 7.012784 36 H 7.699222 6.337755 8.754293 7.578863 8.706198 37 H 6.537059 5.503336 7.625863 6.756724 7.725884 38 H 6.923143 5.325969 7.787060 6.401840 7.563883 39 H 8.796042 7.039229 9.685843 8.115610 9.387400 40 H 11.140795 10.253487 12.380328 11.584979 12.589011 41 H 11.208837 9.502350 12.145380 10.582896 11.865023 42 H 9.154352 8.590598 10.284755 9.784684 10.576949 43 H 2.914559 4.322616 4.251001 5.322139 5.296576 44 H 9.593337 8.244712 10.320367 9.074243 10.085579 45 H 1.084897 3.404082 2.129727 3.873926 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159063 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788793 0.000000 33 H 8.382045 3.255956 0.000000 34 H 10.009084 2.600693 1.779371 0.000000 35 H 8.253036 3.058782 4.262097 4.741863 0.000000 36 H 9.983791 2.497251 4.715038 4.522361 1.776206 37 H 9.032181 2.474153 4.856142 4.871244 1.774242 38 H 8.734627 4.031691 2.595468 3.460912 3.485379 39 H 10.537638 4.316171 4.524804 4.583231 3.536801 40 H 13.947540 4.492455 6.144166 4.647956 6.436761 41 H 13.010792 5.802731 6.595948 6.117767 5.550450 42 H 11.854752 4.892614 3.584331 2.543418 6.828019 43 H 6.630578 5.142605 4.653959 5.377115 5.922958 44 H 11.073363 6.955244 4.764855 5.186556 7.110678 45 H 4.579426 6.841236 5.857524 7.035054 6.727609 46 H 4.595302 5.568495 4.590166 6.084979 3.764390 47 H 2.674648 8.952499 7.679133 9.101303 8.210230 48 H 2.674653 8.044134 6.782588 8.410880 6.042550 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982832 4.816680 0.000000 39 H 3.161984 4.703493 2.407630 0.000000 40 H 4.931709 6.133614 6.047653 4.950171 0.000000 41 H 4.514284 6.281912 4.762548 2.499037 4.299195 42 H 6.394117 7.165867 4.506809 5.344451 4.652654 43 H 6.815841 5.598878 6.651060 8.332543 9.348739 44 H 7.244161 8.325833 3.662557 4.640786 7.107321 45 H 8.026549 6.781276 7.418343 9.290123 11.169118 46 H 5.484966 4.852722 4.466849 6.038846 9.507877 47 H 9.749716 8.557195 8.798575 10.735906 13.276568 48 H 7.810232 7.145106 6.522452 8.103591 11.935207 41 42 43 44 45 41 H 0.000000 42 H 6.217609 0.000000 43 H 10.473557 7.597286 0.000000 44 H 5.767594 4.166306 9.282406 0.000000 45 H 11.639670 9.144865 2.246485 10.012276 0.000000 46 H 8.494055 8.085748 4.795916 7.557582 4.296970 47 H 13.190953 11.066861 4.697754 11.212839 2.451857 48 H 10.535530 10.230450 6.345084 9.101770 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760239 0.0623322 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4210909060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2296 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3168. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1628 992. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000363 -0.000002920 -0.000001960 2 9 0.000000281 -0.000002223 -0.000000730 3 9 -0.000000165 0.000001149 -0.000000186 4 8 -0.000000169 0.000001303 0.000000557 5 7 -0.000000183 -0.000001203 0.000003165 6 7 0.000000045 -0.000000221 -0.000001176 7 7 0.000000018 0.000000254 0.000003179 8 7 0.000000080 -0.000001400 0.000004865 9 7 -0.000000241 0.000002478 -0.000000068 10 6 -0.000000042 -0.000000044 0.000000094 11 6 0.000000131 -0.000000360 -0.000001493 12 6 0.000000150 -0.000001417 0.000001213 13 6 -0.000000127 0.000000346 -0.000000061 14 6 0.000000056 0.000001007 -0.000002656 15 6 0.000000268 -0.000000945 -0.000001583 16 6 0.000000167 -0.000000791 -0.000000402 17 6 -0.000000153 0.000001753 0.000000436 18 6 0.000000183 -0.000001013 -0.000001549 19 6 0.000000191 -0.000000585 -0.000000308 20 6 -0.000000215 0.000002098 0.000000211 21 6 -0.000000119 -0.000001536 0.000003372 22 6 0.000000449 -0.000002547 -0.000001662 23 6 -0.000000176 0.000000894 -0.000000187 24 6 0.000000130 -0.000000297 -0.000001091 25 6 -0.000000692 0.000000461 0.000004939 26 6 0.000000140 -0.000001131 -0.000001160 27 6 -0.000000093 0.000001232 -0.000000715 28 6 0.000000113 -0.000000424 -0.000000803 29 6 -0.000000303 0.000001922 -0.000000445 30 6 -0.000000075 0.000001167 -0.000000628 31 6 -0.000000260 0.000001862 -0.000000209 32 1 0.000000293 -0.000001264 -0.000002010 33 1 0.000000089 -0.000001368 0.000001331 34 1 0.000000253 -0.000002332 0.000000767 35 1 -0.000000109 0.000001907 -0.000002247 36 1 0.000000010 0.000001432 -0.000002682 37 1 0.000000134 0.000000685 -0.000003804 38 1 -0.000000278 0.000001421 0.000001675 39 1 -0.000000369 0.000002663 0.000000605 40 1 0.000000192 -0.000001492 -0.000000755 41 1 -0.000000434 0.000003198 0.000000487 42 1 0.000000241 -0.000002889 0.000003059 43 1 0.000000544 -0.000003470 -0.000001796 44 1 -0.000000403 0.000000975 0.000005613 45 1 0.000000400 -0.000002295 -0.000001484 46 1 -0.000000154 0.000001852 -0.000000593 47 1 0.000000201 -0.000001038 -0.000000979 48 1 -0.000000364 0.000003149 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005613 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 0.000000056 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 84 DE= -4.09D-12 DEPred=-2.06D-11 R= 1.99D-01 Trust test= 1.99D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00034 0.00189 0.00305 0.00362 0.00478 Eigenvalues --- 0.00570 0.01000 0.01241 0.01429 0.01521 Eigenvalues --- 0.01811 0.01927 0.01963 0.02067 0.02074 Eigenvalues --- 0.02137 0.02159 0.02170 0.02173 0.02199 Eigenvalues --- 0.02204 0.02210 0.02219 0.02236 0.02240 Eigenvalues --- 0.02252 0.02269 0.02277 0.02295 0.02485 Eigenvalues --- 0.02524 0.02755 0.02916 0.03898 0.04723 Eigenvalues --- 0.04851 0.04963 0.05530 0.05614 0.05703 Eigenvalues --- 0.05764 0.05914 0.06439 0.06741 0.07293 Eigenvalues --- 0.07592 0.08183 0.09005 0.09326 0.12306 Eigenvalues --- 0.13478 0.14744 0.15337 0.15917 0.15985 Eigenvalues --- 0.15998 0.16003 0.16009 0.16019 0.16028 Eigenvalues --- 0.16043 0.16128 0.16619 0.16772 0.17182 Eigenvalues --- 0.17922 0.18656 0.19840 0.21242 0.21981 Eigenvalues --- 0.22541 0.22830 0.23201 0.23688 0.24111 Eigenvalues --- 0.24390 0.24580 0.24853 0.24996 0.25057 Eigenvalues --- 0.25267 0.25865 0.25961 0.26724 0.27755 Eigenvalues --- 0.28268 0.28855 0.29377 0.30878 0.31817 Eigenvalues --- 0.32276 0.32947 0.33868 0.34451 0.34485 Eigenvalues --- 0.34552 0.34580 0.34792 0.35150 0.35274 Eigenvalues --- 0.35407 0.35435 0.35465 0.35526 0.35586 Eigenvalues --- 0.35615 0.35705 0.35892 0.36152 0.36211 Eigenvalues --- 0.37320 0.41236 0.42055 0.42765 0.42952 Eigenvalues --- 0.43241 0.44517 0.45365 0.46302 0.46420 Eigenvalues --- 0.46634 0.46881 0.47618 0.47713 0.48076 Eigenvalues --- 0.48882 0.49735 0.50330 0.52028 0.53354 Eigenvalues --- 0.53710 0.55438 0.56800 0.57807 0.61524 Eigenvalues --- 0.62976 0.66664 1.27027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.00001207D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32129 0.67871 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 -0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 -0.00000 0.00000 0.00000 2.65393 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 0.00000 -0.00000 0.00000 0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 0.00000 0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 0.00000 -0.00000 2.50119 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 2.06801 -0.00000 -0.00000 0.00000 -0.00000 2.06801 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 -0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 0.00000 -0.00000 2.61654 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 1.92684 A55 2.14389 -0.00000 -0.00000 0.00000 -0.00000 2.14389 A56 2.21243 -0.00000 0.00000 -0.00000 -0.00000 2.21243 A57 1.92232 -0.00000 -0.00000 0.00000 0.00000 1.92232 A58 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A59 2.25462 0.00000 -0.00000 0.00000 0.00000 2.25462 A60 2.06896 0.00000 -0.00000 0.00000 -0.00000 2.06896 A61 2.08481 0.00000 0.00000 -0.00000 0.00000 2.08481 A62 2.12941 -0.00000 -0.00000 0.00000 0.00000 2.12941 A63 2.12514 -0.00000 -0.00000 0.00000 0.00000 2.12514 A64 2.08552 -0.00000 0.00000 -0.00000 0.00000 2.08552 A65 2.07252 0.00000 0.00000 -0.00000 -0.00000 2.07252 A66 2.00197 -0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12297 -0.00000 -0.00000 0.00000 -0.00000 2.12297 A68 2.15824 0.00000 0.00000 0.00000 0.00000 2.15824 A69 2.10955 -0.00000 -0.00000 0.00000 0.00000 2.10955 A70 2.10203 0.00000 -0.00000 0.00000 0.00000 2.10203 A71 2.07160 -0.00000 0.00000 -0.00000 -0.00000 2.07160 A72 2.11038 0.00000 -0.00000 0.00000 0.00000 2.11038 A73 2.07364 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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 -0.00776 0.00000 0.00000 -0.00000 -0.00000 -0.00776 D85 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D86 3.13870 -0.00000 -0.00000 -0.00000 -0.00001 3.13869 D87 -3.14024 0.00000 0.00000 -0.00000 0.00000 -3.14024 D88 -0.00187 -0.00000 -0.00000 -0.00000 -0.00000 -0.00188 D89 -3.11785 -0.00000 -0.00003 -0.00001 -0.00004 -3.11789 D90 0.02400 -0.00000 -0.00003 -0.00001 -0.00004 0.02396 D91 0.02268 -0.00000 -0.00003 -0.00001 -0.00005 0.02264 D92 -3.11865 -0.00000 -0.00004 -0.00001 -0.00004 -3.11870 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 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 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 3.13805 0.00000 -0.00000 -0.00000 -0.00000 3.13805 D101 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D102 0.00215 -0.00000 -0.00001 0.00000 -0.00001 0.00214 D103 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 D104 -3.13970 -0.00000 -0.00000 -0.00000 -0.00001 -3.13971 D105 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D106 0.00075 -0.00000 0.00000 -0.00000 0.00000 0.00075 D107 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D108 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14059 D109 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D111 3.13963 0.00000 0.00000 0.00000 0.00000 3.13964 D112 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D113 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D114 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 -0.00000 -0.00000 3.14041 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D122 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 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 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.938770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701762 2.561314 2 9 0 -3.564248 -1.135667 1.728419 3 9 0 -6.998799 -1.092808 -1.443569 4 8 0 -0.864751 0.296289 -1.249953 5 7 0 -2.135528 2.031953 0.742251 6 7 0 1.550927 -1.020041 0.227140 7 7 0 -1.833472 2.739984 -0.366237 8 7 0 -3.515262 3.729877 0.759079 9 7 0 8.659203 0.911940 -1.677962 10 6 0 -1.554882 -0.207050 -0.135183 11 6 0 -0.884127 -1.560258 0.255155 12 6 0 -1.433976 0.798780 1.032372 13 6 0 -3.029925 -0.450647 -0.476128 14 6 0 -0.801603 -2.504696 -0.945173 15 6 0 0.479667 -1.381919 0.865317 16 6 0 -3.962319 -0.898763 0.460001 17 6 0 -3.507815 -0.232446 -1.769784 18 6 0 2.650898 -0.965753 1.052942 19 6 0 -5.297007 -1.122088 0.166927 20 6 0 -4.838940 -0.442690 -2.115112 21 6 0 -3.139764 2.632598 1.396905 22 6 0 2.402111 -1.304608 2.359955 23 6 0 -5.712462 -0.884501 -1.134383 24 6 0 3.947698 -0.566701 0.488186 25 6 0 -2.690750 3.745946 -0.313001 26 6 0 5.110914 -0.519143 1.271040 27 6 0 4.033295 -0.222412 -0.868552 28 6 0 6.322941 -0.139916 0.719965 29 6 0 5.240464 0.158338 -1.431438 30 6 0 6.394716 0.201801 -0.638262 31 6 0 7.643030 0.593294 -1.211449 32 1 0 -1.525463 -2.012167 1.018079 33 1 0 -0.376786 1.029779 1.186572 34 1 0 -1.850135 0.392410 1.954143 35 1 0 -0.146593 -2.087121 -1.711253 36 1 0 -1.792576 -2.665223 -1.377424 37 1 0 -0.401445 -3.472644 -0.632684 38 1 0 -1.066354 1.250181 -1.305893 39 1 0 -2.801647 0.105040 -2.520012 40 1 0 -5.984063 -1.468851 0.929522 41 1 0 -5.197499 -0.270186 -3.123575 42 1 0 -3.552471 2.246628 2.318700 43 1 0 3.084732 -1.344354 3.196726 44 1 0 -2.712122 4.513930 -1.074125 45 1 0 5.076414 -0.781510 2.323170 46 1 0 3.134901 -0.257892 -1.474238 47 1 0 7.216257 -0.107021 1.334364 48 1 0 5.295643 0.422886 -2.482080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430782 0.000000 3 F 8.744291 4.675413 0.000000 4 O 4.596436 4.267140 6.292346 0.000000 5 N 5.057586 3.612144 6.180077 2.931941 0.000000 6 N 2.560016 5.332187 8.711738 3.122504 4.813518 7 N 5.914130 4.733270 6.521621 2.773269 1.349552 8 N 7.137791 4.961404 6.343893 4.780266 2.187897 9 N 9.346089 12.853361 15.787558 9.553425 11.119266 10 C 3.849723 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835002 12 C 3.655491 2.960511 6.377745 2.405311 1.448123 13 C 5.008341 2.369553 4.135248 2.417581 2.906492 14 C 3.917831 4.080998 6.375504 2.818226 5.020751 15 C 1.747025 4.142322 7.832113 3.016324 4.302198 16 C 5.222226 1.350359 3.589072 3.734572 3.464957 17 C 6.249091 3.613366 3.610208 2.745100 3.649794 18 C 2.535378 6.254053 9.968217 4.388150 5.656204 19 C 6.530108 2.332573 2.343213 4.864590 4.502658 20 C 7.395731 4.108258 2.353425 4.133857 4.647238 21 C 5.939463 3.806562 6.069522 4.199986 1.340835 22 C 1.710515 6.002067 10.143409 5.125105 5.860014 23 C 7.489784 3.587972 1.339272 4.990784 4.982160 24 C 3.975909 7.634870 11.128084 5.188983 6.619908 25 C 7.055628 5.362885 6.576549 4.014011 2.087965 26 C 4.698510 8.709061 12.423500 6.536736 7.700560 27 C 4.972800 8.080900 11.081305 4.940179 6.762486 28 C 6.072993 9.988243 13.529879 7.465505 8.732880 29 C 6.289769 9.443628 12.303051 6.109470 7.914582 30 C 6.761451 10.323321 13.480013 7.285805 8.832912 31 C 8.185782 11.714744 14.740420 8.513051 10.075062 32 H 2.767354 2.330125 6.071436 3.302950 4.099166 33 H 3.259166 3.891358 7.434653 2.590901 2.072425 34 H 3.393800 2.307413 6.345003 3.353573 2.058697 35 H 4.382719 4.941353 6.929144 2.531638 5.190598 36 H 4.786387 3.889039 5.438899 3.106069 5.164698 37 H 3.829463 4.586893 7.060186 3.847146 5.932797 38 H 5.193309 4.597694 6.379847 0.976566 2.439097 39 H 6.457759 4.491111 4.495514 2.324047 3.846956 40 H 6.933417 2.569971 2.608191 5.837224 5.205951 41 H 8.351460 5.192148 2.596884 4.754372 5.442437 42 H 5.845067 3.433437 6.097842 4.874725 2.130494 43 H 2.445364 6.812372 11.102847 6.169529 6.683937 44 H 7.990086 6.363829 7.067362 4.607840 3.129200 45 H 4.429052 8.668344 12.652904 7.016146 7.901074 46 H 4.904638 7.477038 10.168082 4.044087 6.159029 47 H 6.771537 10.836636 14.517455 8.493765 9.611539 48 H 7.113905 9.932525 12.430974 6.283679 8.258795 6 7 8 9 10 6 N 0.000000 7 N 5.093530 0.000000 8 N 6.964980 2.252696 0.000000 9 N 7.608519 10.731198 12.731753 0.000000 10 C 3.230833 2.969177 4.488005 10.390372 0.000000 11 C 2.494415 4.447411 5.929783 10.046086 1.559951 12 C 3.586942 2.425691 3.605241 10.451363 1.545800 13 C 4.669368 3.409356 4.386122 11.829487 1.533406 14 C 3.018761 5.376485 7.009873 10.085497 2.550037 15 C 1.298392 4.884406 6.488543 8.867630 2.553567 16 C 5.519494 4.295945 4.659787 12.928742 2.574581 17 C 5.495351 3.688999 4.700554 12.221063 2.546864 18 C 1.376529 5.987999 7.756083 6.861727 4.435747 19 C 6.848959 5.214973 5.202578 14.223807 3.864203 20 C 6.830072 4.713897 5.236737 13.572988 3.841964 21 C 6.059101 2.196953 1.323571 12.313858 3.594823 22 C 2.313956 6.459955 7.932474 7.769753 4.805012 23 C 7.391139 5.364094 5.450263 14.493703 4.329297 24 C 2.453197 6.714621 8.615668 5.392296 5.549444 25 C 6.402984 1.322769 1.352565 11.777782 4.116794 26 C 3.743546 7.843921 9.629496 4.830628 6.819656 27 C 2.828233 6.591439 8.674703 4.831245 5.636114 28 C 4.877460 8.717840 10.571994 3.509213 7.924385 29 C 4.213329 7.605270 9.706544 3.509482 6.927519 30 C 5.069922 8.615071 10.611670 2.590980 7.975986 31 C 6.464218 9.753295 11.757067 1.162659 9.295186 32 H 3.327772 4.959248 6.082552 10.933730 2.142270 33 H 2.972936 2.730925 4.162128 9.479902 2.159789 34 H 4.067527 3.300840 3.916568 11.131410 2.193584 35 H 2.788835 5.287303 7.161559 9.302554 2.828770 36 H 4.057125 5.499131 6.959137 11.051068 2.764467 37 H 3.250587 6.381101 7.969264 10.119908 3.498861 38 H 3.788701 1.921182 4.050944 9.738547 1.932031 39 H 5.268544 3.538226 4.939749 11.520036 2.709102 40 H 7.580953 6.051503 5.757673 15.062947 4.726879 41 H 7.571712 5.289680 5.822836 13.981967 4.712020 42 H 6.410181 3.226026 2.152633 12.918192 4.004053 43 H 3.358003 7.318830 8.674668 7.741329 5.824182 44 H 7.105752 2.102383 2.149514 11.943450 4.950603 45 H 4.108442 8.208554 9.829337 5.631448 7.095603 46 H 2.446330 5.907594 8.069366 5.650480 4.877471 47 H 5.844272 9.638210 11.411320 3.492060 8.893956 48 H 4.841984 7.789096 9.953559 3.492752 7.268730 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901735 3.066682 0.000000 15 C 1.504671 2.906095 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813615 4.486531 17 C 3.570322 3.635425 1.396258 3.628592 4.915797 18 C 3.672370 4.449741 5.905517 4.275579 2.218702 19 C 4.435458 4.400197 2.450309 4.832911 5.824537 20 C 4.744225 4.800175 2.441079 4.681956 6.168686 21 C 4.896073 2.530906 3.609255 6.110984 5.431318 22 C 3.910869 4.571901 6.187053 4.756876 2.436331 23 C 5.069544 5.082686 2.795985 5.174685 6.526001 24 C 4.938420 5.578808 7.044898 5.325994 3.582464 25 C 5.634047 3.474952 4.213436 6.560415 6.142880 26 C 6.168992 6.680530 8.326497 6.619055 4.728366 27 C 5.218581 5.877703 7.077793 5.347049 4.120561 28 C 7.360383 7.819751 9.434155 7.689213 5.975579 29 C 6.580941 7.143436 8.347623 6.620784 5.505694 30 C 7.542188 8.027193 9.448589 7.694565 6.305293 31 C 8.916340 9.352487 10.749069 8.998905 7.715452 32 H 1.094343 2.812471 2.633325 2.149631 2.107390 33 H 2.798789 1.093064 3.463434 4.149376 2.579341 34 H 2.762724 1.089948 2.829994 4.230683 3.124382 35 H 2.165248 4.184884 3.537963 1.091002 2.743760 36 H 2.170608 4.234977 2.692158 1.092994 3.440907 37 H 2.162975 4.699319 4.008227 1.093024 2.718731 38 H 3.220037 2.409645 2.727074 3.781443 3.745968 39 H 3.761868 3.869268 2.130343 3.645685 4.943534 40 H 5.145141 5.084881 3.426299 5.607615 6.464633 41 H 5.628967 5.707774 3.426356 5.390952 7.026907 42 H 5.086320 2.870353 3.919108 6.387114 5.615765 43 H 4.944826 5.449421 7.188714 5.797011 3.496176 44 H 6.481073 4.457951 5.010552 7.275151 6.979254 45 H 6.356979 6.822657 8.582439 6.942804 4.859620 46 H 4.565035 5.317357 6.248076 4.563344 3.713115 47 H 8.300169 8.702770 10.410581 8.673594 6.872191 48 H 7.043782 7.601345 8.608251 6.936082 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640083 6.814343 0.000000 19 C 1.384615 2.782718 7.998666 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744983 4.286241 6.826288 4.501579 4.967783 22 C 6.654360 7.289136 1.372954 8.007441 8.555814 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917035 7.797104 1.469654 9.266944 9.165018 25 C 4.877267 4.314790 7.252524 5.542621 5.040535 26 C 9.117317 9.143922 2.509723 10.483675 10.510541 27 C 8.133409 7.594778 2.481072 9.430597 8.962086 28 C 10.316492 10.141557 3.778462 11.674490 11.520283 29 C 9.454429 8.763537 3.760529 10.734644 10.120427 30 C 10.473089 9.976424 4.270776 11.793956 11.348634 31 C 11.819650 11.195309 5.699077 13.125815 12.557446 32 H 2.736675 3.856074 4.305599 3.967525 4.822787 33 H 4.135605 4.487381 3.628619 5.466149 5.742830 34 H 2.891524 4.123831 4.787073 4.167586 5.117537 35 H 4.548220 3.839409 4.089522 5.566473 4.988525 36 H 3.347282 3.002398 5.342222 4.128841 3.842417 37 H 4.527544 4.630488 4.294489 5.489173 5.574009 38 H 4.015340 2.893805 4.928735 5.069051 4.213437 39 H 3.351904 1.084164 6.606273 3.866821 2.148143 40 H 2.152417 3.866103 8.650485 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400447 1.084121 42 H 3.676441 4.781579 7.099530 4.361396 5.342857 43 H 7.572923 8.328520 2.219766 8.915304 9.581921 44 H 5.763140 4.862629 7.956967 6.323491 5.493187 45 H 9.229509 9.525898 2.744185 10.600625 10.868642 46 H 7.383938 6.649336 2.668701 8.633501 8.001689 47 H 11.240638 11.164998 4.653936 12.608531 12.543498 48 H 9.803696 8.856506 4.628107 11.027621 10.178097 21 22 23 24 25 21 C 0.000000 22 C 6.865962 0.000000 23 C 5.039462 8.844952 0.000000 24 C 7.829011 2.537099 9.800634 0.000000 25 C 2.089243 7.654412 5.589852 7.956747 0.000000 26 C 8.833063 3.023294 11.093467 1.402923 9.031398 27 C 8.045878 3.775602 9.771837 1.402355 7.827470 28 C 9.883717 4.406698 12.200161 2.424385 9.869831 29 C 9.184210 4.956927 11.006468 2.425259 8.776446 30 C 10.047736 5.215311 12.165933 2.801316 9.757687 31 C 11.279669 6.619985 13.437224 4.229637 10.841284 32 H 4.931868 4.210357 4.841042 5.685565 6.023747 33 H 3.201143 3.814244 6.125417 4.662366 3.870492 34 H 2.644258 4.596319 5.107550 6.056715 4.134341 35 H 6.394956 4.866513 5.723458 4.890034 6.515559 36 H 6.130149 5.780542 4.312255 6.390231 6.560701 37 H 6.992254 4.638555 5.929341 5.349384 7.579654 38 H 3.676306 5.656468 5.115916 5.626766 3.139003 39 H 4.673876 7.271883 3.372240 7.419849 4.259036 40 H 5.013020 8.508879 2.162160 9.982411 6.291572 41 H 5.752840 9.428319 2.144633 9.837041 5.505672 42 H 1.081205 6.933255 5.137442 8.216942 3.149026 43 H 7.602622 1.080619 9.816344 2.947142 8.460824 44 H 3.135009 8.473705 6.176466 8.520964 1.081465 45 H 8.945372 2.725231 11.329833 2.165019 9.368889 46 H 7.481298 4.041489 8.876034 2.146418 7.163617 47 H 10.712451 5.065773 13.185255 3.407462 10.756764 48 H 9.543870 5.899328 11.167091 3.408624 8.917966 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787951 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806953 6.136968 8.074133 7.515916 8.388942 33 H 5.702732 5.023976 6.817056 6.258346 7.061785 34 H 7.053635 6.554415 8.282858 7.860887 8.644910 35 H 6.244518 4.653895 7.180341 5.843010 7.012788 36 H 7.699234 6.337748 8.754304 7.578857 8.706201 37 H 6.537082 5.503323 7.625884 6.756714 7.725890 38 H 6.923131 5.325994 7.787050 6.401862 7.563888 39 H 8.796040 7.039245 9.685844 8.115627 9.387409 40 H 11.140785 10.253494 12.380320 11.584986 12.589011 41 H 11.208836 9.502366 12.145382 10.582912 11.865032 42 H 9.154307 8.590610 10.284712 9.784692 10.576931 43 H 2.914559 4.322617 4.251001 5.322140 5.296576 44 H 9.593306 8.244747 10.320339 9.074276 10.085580 45 H 1.084897 3.404082 2.129727 3.873926 3.387462 46 H 3.392555 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382033 3.255960 0.000000 34 H 10.009072 2.600696 1.779371 0.000000 35 H 8.253039 3.058782 4.262093 4.741862 0.000000 36 H 9.983795 2.497251 4.715037 4.522364 1.776205 37 H 9.032188 2.474152 4.856142 4.871244 1.774242 38 H 8.734632 4.031691 2.595469 3.460913 3.485378 39 H 10.537648 4.316167 4.524805 4.583233 3.536803 40 H 13.947540 4.492455 6.144166 4.647957 6.436770 41 H 13.010804 5.802727 6.595949 6.117769 5.550456 42 H 11.854734 4.892618 3.584328 2.543418 6.828023 43 H 6.630579 5.142604 4.653960 5.377107 5.922957 44 H 11.073365 6.955244 4.764856 5.186555 7.110678 45 H 4.579425 6.841239 5.857475 7.035009 6.727628 46 H 4.595302 5.568493 4.590202 6.085004 3.764367 47 H 2.674648 8.952501 7.679093 9.101265 8.210246 48 H 2.674653 8.044133 6.782609 8.410895 6.042536 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982826 4.816678 0.000000 39 H 3.161977 4.703489 2.407628 0.000000 40 H 4.931720 6.133620 6.047650 4.950171 0.000000 41 H 4.514283 6.281911 4.762545 2.499037 4.299195 42 H 6.394125 7.165871 4.506812 5.344461 4.652659 43 H 6.815841 5.598878 6.651068 8.332545 9.348731 44 H 7.244157 8.325832 3.662558 4.640788 7.107311 45 H 8.026568 6.781314 7.418319 9.290115 11.169102 46 H 5.484948 4.852689 4.466897 6.038872 9.507891 47 H 9.749732 8.557224 8.798557 10.735902 13.276556 48 H 7.810220 7.145085 6.522487 8.103615 11.935219 41 42 43 44 45 41 H 0.000000 42 H 6.217621 0.000000 43 H 10.473557 7.597273 0.000000 44 H 5.767591 4.166306 9.282413 0.000000 45 H 11.639663 9.144796 2.246484 10.012222 0.000000 46 H 8.494078 8.085787 4.795917 7.557649 4.296970 47 H 13.190951 11.066801 4.697753 11.212793 2.451857 48 H 10.535553 10.230476 6.345085 9.101828 4.958735 46 47 48 46 H 0.000000 47 H 4.956659 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760241 0.0623322 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4211247068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3339 2809. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3031. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3036 2733. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000512 -0.000002874 -0.000001899 2 9 0.000000310 -0.000002231 -0.000000686 3 9 -0.000000086 0.000001169 -0.000000177 4 8 -0.000000216 0.000001351 0.000000553 5 7 0.000000066 -0.000001009 0.000002584 6 7 0.000000110 -0.000000134 -0.000001339 7 7 -0.000000325 0.000000326 0.000003553 8 7 -0.000000193 -0.000000992 0.000004805 9 7 -0.000000265 0.000002482 -0.000000045 10 6 0.000000021 0.000000099 0.000000057 11 6 0.000000154 -0.000000412 -0.000001532 12 6 0.000000059 -0.000001260 0.000001232 13 6 0.000000005 0.000000292 0.000000078 14 6 0.000000030 0.000000987 -0.000002642 15 6 0.000000150 -0.000000996 -0.000001538 16 6 0.000000066 -0.000000824 -0.000000375 17 6 -0.000000307 0.000001774 0.000000221 18 6 0.000000218 -0.000001079 -0.000001253 19 6 0.000000081 -0.000000559 -0.000000487 20 6 -0.000000261 0.000002063 0.000000287 21 6 -0.000000024 -0.000001889 0.000003579 22 6 0.000000404 -0.000002547 -0.000001737 23 6 -0.000000100 0.000000877 -0.000000107 24 6 0.000000082 -0.000000320 -0.000001050 25 6 -0.000000197 0.000000038 0.000004715 26 6 0.000000256 -0.000001141 -0.000001157 27 6 -0.000000104 0.000001260 -0.000000716 28 6 0.000000145 -0.000000399 -0.000000992 29 6 -0.000000153 0.000001992 -0.000000436 30 6 -0.000000095 0.000001124 -0.000000493 31 6 -0.000000322 0.000001839 -0.000000214 32 1 0.000000263 -0.000001267 -0.000001977 33 1 0.000000102 -0.000001422 0.000001328 34 1 0.000000239 -0.000002379 0.000000804 35 1 -0.000000088 0.000001926 -0.000002266 36 1 -0.000000017 0.000001427 -0.000002694 37 1 0.000000141 0.000000670 -0.000003794 38 1 -0.000000259 0.000001389 0.000001705 39 1 -0.000000347 0.000002676 0.000000610 40 1 0.000000227 -0.000001479 -0.000000752 41 1 -0.000000405 0.000003193 0.000000511 42 1 0.000000140 -0.000002933 0.000003212 43 1 0.000000528 -0.000003456 -0.000001871 44 1 -0.000000458 0.000001022 0.000005640 45 1 0.000000327 -0.000002357 -0.000001481 46 1 -0.000000196 0.000001882 -0.000000631 47 1 0.000000162 -0.000001074 -0.000001009 48 1 -0.000000380 0.000003171 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005640 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 0.000000107 RMS 0.000000027 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 85 DE= -1.41D-11 DEPred=-1.94D-11 R= 7.27D-01 Trust test= 7.27D-01 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00041 0.00201 0.00294 0.00365 0.00469 Eigenvalues --- 0.00563 0.01000 0.01245 0.01427 0.01524 Eigenvalues --- 0.01810 0.01928 0.01965 0.02066 0.02074 Eigenvalues --- 0.02137 0.02154 0.02165 0.02172 0.02200 Eigenvalues --- 0.02205 0.02208 0.02220 0.02235 0.02239 Eigenvalues --- 0.02252 0.02269 0.02277 0.02295 0.02487 Eigenvalues --- 0.02524 0.02751 0.02917 0.03893 0.04759 Eigenvalues --- 0.04862 0.04964 0.05532 0.05613 0.05701 Eigenvalues --- 0.05748 0.05909 0.06443 0.06722 0.07229 Eigenvalues --- 0.07523 0.08182 0.08903 0.09298 0.12206 Eigenvalues --- 0.13307 0.14575 0.15120 0.15913 0.15984 Eigenvalues --- 0.15998 0.16002 0.16009 0.16018 0.16030 Eigenvalues --- 0.16039 0.16138 0.16614 0.16736 0.17168 Eigenvalues --- 0.17983 0.18649 0.19489 0.21282 0.21916 Eigenvalues --- 0.22520 0.22822 0.23194 0.23675 0.24152 Eigenvalues --- 0.24366 0.24601 0.24858 0.24996 0.25077 Eigenvalues --- 0.25253 0.25869 0.25906 0.26711 0.27778 Eigenvalues --- 0.28262 0.28633 0.29359 0.30966 0.31796 Eigenvalues --- 0.32169 0.32970 0.33723 0.34451 0.34486 Eigenvalues --- 0.34550 0.34624 0.34790 0.35123 0.35235 Eigenvalues --- 0.35408 0.35437 0.35463 0.35524 0.35582 Eigenvalues --- 0.35619 0.35715 0.35887 0.36156 0.36179 Eigenvalues --- 0.37286 0.41207 0.42075 0.42735 0.42915 Eigenvalues --- 0.43247 0.44371 0.45237 0.46267 0.46385 Eigenvalues --- 0.46672 0.46885 0.47614 0.47707 0.48084 Eigenvalues --- 0.48914 0.49668 0.50333 0.52292 0.53280 Eigenvalues --- 0.53641 0.55582 0.56438 0.57591 0.61447 Eigenvalues --- 0.62989 0.66078 1.26941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.10742785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63299 0.36701 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 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 -0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 -0.00000 -0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 -0.00000 0.00000 0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 -0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 -0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 -0.00000 -0.00000 2.50119 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 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 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 0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 0.00000 -0.00000 -0.00000 2.61654 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 2.62016 -0.00000 -0.00000 0.00000 0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61853 -0.00000 0.00000 0.00000 0.00000 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 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65114 -0.00000 -0.00000 0.00000 -0.00000 2.65114 R41 2.65007 0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04367 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 -0.00000 -0.00000 0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69913 -0.00000 -0.00000 -0.00000 -0.00000 2.69913 A1 1.56373 0.00000 -0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 0.00000 -0.00000 0.00000 1.86931 A3 2.09774 -0.00000 -0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 0.00000 0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 0.00000 0.00000 0.00000 0.00000 2.27378 A6 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90864 -0.00000 -0.00000 0.00000 0.00000 1.90864 A14 1.92468 -0.00000 -0.00000 0.00000 -0.00000 1.92468 A15 1.94170 -0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 0.00000 -0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 -0.00000 -0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A20 1.87278 -0.00000 0.00000 0.00000 0.00000 1.87278 A21 1.94431 -0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89321 0.00000 0.00000 0.00000 0.00000 1.89321 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89622 0.00000 0.00000 -0.00000 -0.00000 1.89622 A25 1.94583 0.00000 -0.00000 0.00000 -0.00000 1.94583 A26 1.90580 -0.00000 -0.00000 0.00000 0.00000 1.90580 A27 2.14683 0.00000 0.00000 0.00000 0.00000 2.14683 A28 2.10647 0.00000 -0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 -0.00000 -0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 0.00000 -0.00000 0.00000 -0.00000 1.92527 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92005 -0.00000 0.00000 -0.00000 -0.00000 1.92005 A33 1.89954 -0.00000 0.00000 -0.00000 0.00000 1.89954 A34 1.89642 0.00000 -0.00000 0.00000 -0.00000 1.89642 A35 1.89118 -0.00000 -0.00000 -0.00000 -0.00000 1.89118 A36 1.98258 -0.00000 -0.00000 0.00000 -0.00000 1.98258 A37 2.10891 0.00000 0.00000 -0.00000 0.00000 2.10891 A38 2.19141 -0.00000 -0.00000 0.00000 -0.00000 2.19141 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04281 -0.00000 -0.00000 -0.00000 -0.00000 2.04281 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 2.05652 -0.00000 -0.00000 -0.00000 -0.00000 2.05652 A44 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07748 0.00000 -0.00000 0.00000 0.00000 2.07748 A47 2.20524 -0.00000 0.00000 -0.00000 -0.00000 2.20524 A48 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 A49 2.11054 -0.00000 -0.00000 0.00000 0.00000 2.11054 A50 2.12402 0.00000 0.00000 -0.00000 -0.00000 2.12402 A51 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 A52 2.12154 -0.00000 -0.00000 0.00000 0.00000 2.12154 A53 2.09510 0.00000 -0.00000 -0.00000 -0.00000 2.09510 A54 1.92684 -0.00000 -0.00000 0.00000 0.00000 1.92684 A55 2.14389 0.00000 0.00000 -0.00000 -0.00000 2.14389 A56 2.21243 0.00000 0.00000 0.00000 0.00000 2.21243 A57 1.92232 0.00000 -0.00000 -0.00000 -0.00000 1.92232 A58 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A59 2.25462 -0.00000 -0.00000 -0.00000 -0.00000 2.25462 A60 2.06896 -0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08481 -0.00000 -0.00000 0.00000 -0.00000 2.08481 A62 2.12941 0.00000 -0.00000 -0.00000 -0.00000 2.12941 A63 2.12514 -0.00000 -0.00000 -0.00000 -0.00000 2.12514 A64 2.08552 0.00000 -0.00000 0.00000 0.00000 2.08552 A65 2.07252 0.00000 0.00000 0.00000 0.00000 2.07252 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15824 -0.00000 -0.00000 0.00000 0.00000 2.15824 A69 2.10955 -0.00000 -0.00000 -0.00000 -0.00000 2.10955 A70 2.10203 -0.00000 -0.00000 -0.00000 -0.00000 2.10203 A71 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A72 2.11038 -0.00000 -0.00000 -0.00000 -0.00000 2.11038 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-0.00000 0.00000 -3.14140 D115 3.14041 -0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D122 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 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=-4.572728D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701755 2.561318 2 9 0 -3.564250 -1.135667 1.728419 3 9 0 -6.998797 -1.092812 -1.443572 4 8 0 -0.864750 0.296288 -1.249952 5 7 0 -2.135529 2.031954 0.742249 6 7 0 1.550927 -1.020040 0.227142 7 7 0 -1.833469 2.739986 -0.366238 8 7 0 -3.515265 3.729876 0.759072 9 7 0 8.659202 0.911939 -1.677965 10 6 0 -1.554882 -0.207050 -0.135181 11 6 0 -0.884127 -1.560257 0.255159 12 6 0 -1.433978 0.798781 1.032372 13 6 0 -3.029924 -0.450648 -0.476127 14 6 0 -0.801603 -2.504698 -0.945167 15 6 0 0.479667 -1.381917 0.865320 16 6 0 -3.962320 -0.898764 0.460001 17 6 0 -3.507814 -0.232448 -1.769784 18 6 0 2.650898 -0.965751 1.052943 19 6 0 -5.297007 -1.122089 0.166925 20 6 0 -4.838939 -0.442693 -2.115113 21 6 0 -3.139768 2.632598 1.396900 22 6 0 2.402112 -1.304603 2.359957 23 6 0 -5.712461 -0.884503 -1.134385 24 6 0 3.947699 -0.566700 0.488186 25 6 0 -2.690749 3.745946 -0.313005 26 6 0 5.110918 -0.519159 1.271036 27 6 0 4.033291 -0.222396 -0.868549 28 6 0 6.322944 -0.139933 0.719960 29 6 0 5.240460 0.158354 -1.431435 30 6 0 6.394715 0.201800 -0.638264 31 6 0 7.643029 0.593293 -1.211452 32 1 0 -1.525462 -2.012164 1.018084 33 1 0 -0.376788 1.029780 1.186573 34 1 0 -1.850137 0.392412 1.954143 35 1 0 -0.146593 -2.087124 -1.711248 36 1 0 -1.792576 -2.665226 -1.377417 37 1 0 -0.401445 -3.472645 -0.632676 38 1 0 -1.066352 1.250180 -1.305891 39 1 0 -2.801646 0.105039 -2.520012 40 1 0 -5.984063 -1.468853 0.929520 41 1 0 -5.197496 -0.270189 -3.123576 42 1 0 -3.552479 2.246627 2.318692 43 1 0 3.084734 -1.344346 3.196729 44 1 0 -2.712118 4.513931 -1.074129 45 1 0 5.076421 -0.781540 2.323162 46 1 0 3.134895 -0.257864 -1.474231 47 1 0 7.216264 -0.107051 1.334355 48 1 0 5.295636 0.422914 -2.482074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430785 0.000000 3 F 8.744293 4.675413 0.000000 4 O 4.596436 4.267140 6.292346 0.000000 5 N 5.057585 3.612146 6.180077 2.931941 0.000000 6 N 2.560016 5.332188 8.711737 3.122503 4.813518 7 N 5.914128 4.733272 6.521625 2.773269 1.349552 8 N 7.137791 4.961405 6.343892 4.780264 2.187897 9 N 9.346088 12.853362 15.787555 9.553423 11.119266 10 C 3.849723 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087690 6.363441 2.390082 3.835002 12 C 3.655491 2.960512 6.377746 2.405311 1.448123 13 C 5.008342 2.369553 4.135248 2.417581 2.906493 14 C 3.917831 4.080996 6.375503 2.818227 5.020751 15 C 1.747025 4.142323 7.832113 3.016323 4.302198 16 C 5.222228 1.350359 3.589072 3.734572 3.464958 17 C 6.249092 3.613366 3.610208 2.745100 3.649794 18 C 2.535378 6.254055 9.968217 4.388149 5.656204 19 C 6.530110 2.332573 2.343213 4.864590 4.502659 20 C 7.395733 4.108258 2.353425 4.133857 4.647238 21 C 5.939464 3.806561 6.069519 4.199985 1.340835 22 C 1.710515 6.002070 10.143411 5.125104 5.860015 23 C 7.489786 3.587972 1.339272 4.990784 4.982160 24 C 3.975909 7.634872 11.128084 5.188982 6.619910 25 C 7.055626 5.362887 6.576552 4.014010 2.087965 26 C 4.698509 8.709065 12.423501 6.536738 7.700571 27 C 4.972800 8.080899 11.081301 4.940173 6.762477 28 C 6.072992 9.988247 13.529880 7.465507 8.732889 29 C 6.289769 9.443627 12.303048 6.109465 7.914575 30 C 6.761451 10.323323 13.480012 7.285803 8.832912 31 C 8.185782 11.714745 14.740418 8.513049 10.075063 32 H 2.767355 2.330124 6.071437 3.302950 4.099165 33 H 3.259164 3.891358 7.434653 2.590902 2.072425 34 H 3.393801 2.307414 6.345003 3.353573 2.058697 35 H 4.382719 4.941352 6.929142 2.531639 5.190599 36 H 4.786388 3.889036 5.438897 3.106071 5.164698 37 H 3.829463 4.586892 7.060185 3.847147 5.932797 38 H 5.193307 4.597695 6.379849 0.976566 2.439096 39 H 6.457760 4.491112 4.495514 2.324046 3.846955 40 H 6.933420 2.569971 2.608191 5.837225 5.205952 41 H 8.351461 5.192148 2.596884 4.754372 5.442436 42 H 5.845069 3.433435 6.097836 4.874723 2.130494 43 H 2.445364 6.812376 11.102849 6.169528 6.683937 44 H 7.990084 6.363832 7.067366 4.607840 3.129200 45 H 4.429051 8.668351 12.652907 7.016151 7.901092 46 H 4.904638 7.477034 10.168077 4.044075 6.159010 47 H 6.771537 10.836642 14.517457 8.493769 9.611553 48 H 7.113905 9.932522 12.430969 6.283670 8.258782 6 7 8 9 10 6 N 0.000000 7 N 5.093529 0.000000 8 N 6.964980 2.252696 0.000000 9 N 7.608518 10.731195 12.731754 0.000000 10 C 3.230833 2.969178 4.488004 10.390372 0.000000 11 C 2.494415 4.447412 5.929783 10.046086 1.559951 12 C 3.586943 2.425691 3.605241 10.451364 1.545800 13 C 4.669368 3.409358 4.386121 11.829486 1.533406 14 C 3.018761 5.376487 7.009872 10.085496 2.550037 15 C 1.298392 4.884405 6.488543 8.867630 2.553567 16 C 5.519495 4.295948 4.659786 12.928742 2.574581 17 C 5.495350 3.689001 4.700551 12.221061 2.546864 18 C 1.376529 5.987997 7.756084 6.861727 4.435747 19 C 6.848959 5.214977 5.202578 14.223807 3.864203 20 C 6.830071 4.713900 5.236734 13.572985 3.841964 21 C 6.059103 2.196953 1.323571 12.313861 3.594821 22 C 2.313956 6.459952 7.932475 7.769753 4.805012 23 C 7.391138 5.364098 5.450262 14.493701 4.329297 24 C 2.453197 6.714619 8.615670 5.392295 5.549444 25 C 6.402984 1.322769 1.352565 11.777780 4.116794 26 C 3.743546 7.843928 9.629509 4.830628 6.819659 27 C 2.828233 6.591426 8.674693 4.831245 5.636110 28 C 4.877459 8.717846 10.572006 3.509213 7.924388 29 C 4.213330 7.605258 9.706534 3.509482 6.927515 30 C 5.069922 8.615069 10.611671 2.590980 7.975986 31 C 6.464218 9.753292 11.757068 1.162659 9.295186 32 H 3.327772 4.959248 6.082551 10.933730 2.142270 33 H 2.972937 2.730924 4.162128 9.479904 2.159789 34 H 4.067529 3.300840 3.916569 11.131412 2.193584 35 H 2.788834 5.287305 7.161558 9.302554 2.828770 36 H 4.057124 5.499134 6.959136 11.051068 2.764467 37 H 3.250587 6.381102 7.969263 10.119908 3.498861 38 H 3.788699 1.921182 4.050943 9.738544 1.932031 39 H 5.268543 3.538227 4.939746 11.520033 2.709102 40 H 7.580953 6.051507 5.757674 15.062947 4.726879 41 H 7.571711 5.289683 5.822833 13.981964 4.712020 42 H 6.410183 3.226026 2.152633 12.918197 4.004051 43 H 3.358003 7.318826 8.674669 7.741328 5.824182 44 H 7.105751 2.102383 2.149514 11.943445 4.950604 45 H 4.108441 8.208568 9.829360 5.631448 7.095609 46 H 2.446331 5.907571 8.069345 5.650480 4.877462 47 H 5.844272 9.638221 11.411339 3.492060 8.893961 48 H 4.841985 7.789077 9.953542 3.492752 7.268724 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901735 3.066681 0.000000 15 C 1.504671 2.906095 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813614 4.486532 17 C 3.570323 3.635424 1.396258 3.628593 4.915797 18 C 3.672370 4.449743 5.905517 4.275578 2.218702 19 C 4.435458 4.400198 2.450309 4.832909 5.824537 20 C 4.744225 4.800175 2.441080 4.681956 6.168686 21 C 4.896072 2.530906 3.609253 6.110982 5.431319 22 C 3.910869 4.571902 6.187054 4.756876 2.436332 23 C 5.069545 5.082686 2.795985 5.174684 6.526001 24 C 4.938420 5.578810 7.044898 5.325993 3.582464 25 C 5.634047 3.474952 4.213437 6.560415 6.142879 26 C 6.168992 6.680538 8.326500 6.619051 4.728366 27 C 5.218581 5.877697 7.077789 5.347053 4.120562 28 C 7.360383 7.819759 9.434157 7.689210 5.975579 29 C 6.580941 7.143432 8.347620 6.620788 5.505694 30 C 7.542188 8.027194 9.448588 7.694565 6.305293 31 C 8.916340 9.352488 10.749068 8.998904 7.715452 32 H 1.094343 2.812470 2.633326 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149376 2.579341 34 H 2.762724 1.089948 2.829994 4.230683 3.124383 35 H 2.165248 4.184885 3.537962 1.091002 2.743760 36 H 2.170609 4.234977 2.692157 1.092994 3.440907 37 H 2.162975 4.699319 4.008227 1.093024 2.718731 38 H 3.220037 2.409644 2.727076 3.781444 3.745966 39 H 3.761869 3.869267 2.130343 3.645687 4.943533 40 H 5.145141 5.084882 3.426299 5.607613 6.464634 41 H 5.628968 5.707773 3.426356 5.390953 7.026907 42 H 5.086319 2.870353 3.919104 6.387111 5.615766 43 H 4.944826 5.449421 7.188714 5.797011 3.496176 44 H 6.481073 4.457951 5.010554 7.275152 6.979253 45 H 6.356978 6.822671 8.582444 6.942796 4.859619 46 H 4.565035 5.317344 6.248069 4.563352 3.713115 47 H 8.300169 8.702781 10.410585 8.673588 6.872191 48 H 7.043783 7.601336 8.608245 6.936088 6.136450 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640084 6.814342 0.000000 19 C 1.384615 2.782718 7.998667 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286238 6.826291 4.501577 4.967779 22 C 6.654362 7.289136 1.372954 8.007442 8.555814 23 C 2.367544 2.385241 8.645044 1.386527 1.385664 24 C 7.917036 7.797103 1.469654 9.266944 9.165017 25 C 4.877270 4.314791 7.252524 5.542624 5.040537 26 C 9.117320 9.143923 2.509723 10.483678 10.510543 27 C 8.133407 7.594773 2.481072 9.430595 8.962082 28 C 10.316495 10.141558 3.778462 11.674492 11.520284 29 C 9.454427 8.763533 3.760529 10.734641 10.120422 30 C 10.473090 9.976422 4.270776 11.793956 11.348631 31 C 11.819650 11.195306 5.699077 13.125815 12.557444 32 H 2.736675 3.856075 4.305599 3.967525 4.822788 33 H 4.135605 4.487381 3.628620 5.466149 5.742830 34 H 2.891524 4.123831 4.787076 4.167587 5.117537 35 H 4.548219 3.839408 4.089521 5.566471 4.988524 36 H 3.347280 3.002400 5.342222 4.128838 3.842418 37 H 4.527542 4.630489 4.294488 5.489172 5.574010 38 H 4.015341 2.893807 4.928732 5.069053 4.213439 39 H 3.351904 1.084164 6.606272 3.866821 2.148143 40 H 2.152417 3.866103 8.650486 1.083440 3.410881 41 H 3.842238 2.165457 8.917646 3.400447 1.084121 42 H 3.676437 4.781574 7.099534 4.361391 5.342851 43 H 7.572925 8.328520 2.219766 8.915307 9.581922 44 H 5.763143 4.862631 7.956965 6.323495 5.493190 45 H 9.229515 9.525901 2.744184 10.600629 10.868645 46 H 7.383932 6.649329 2.668701 8.633496 8.001681 47 H 11.240642 11.165001 4.653936 12.608535 12.543500 48 H 9.803692 8.856499 4.628107 11.027616 10.178091 21 22 23 24 25 21 C 0.000000 22 C 6.865965 0.000000 23 C 5.039459 8.844953 0.000000 24 C 7.829014 2.537098 9.800633 0.000000 25 C 2.089243 7.654411 5.589854 7.956746 0.000000 26 C 8.833077 3.023294 11.093469 1.402923 9.031408 27 C 8.045870 3.775602 9.771833 1.402355 7.827457 28 C 9.883729 4.406697 12.200162 2.424385 9.869840 29 C 9.184203 4.956927 11.006465 2.425259 8.776433 30 C 10.047738 5.215311 12.165932 2.801316 9.757685 31 C 11.279672 6.619985 13.437222 4.229636 10.841282 32 H 4.931866 4.210357 4.841043 5.685565 6.023746 33 H 3.201144 3.814244 6.125417 4.662368 3.870492 34 H 2.644258 4.596321 5.107550 6.056718 4.134341 35 H 6.394956 4.866513 5.723456 4.890033 6.515560 36 H 6.130147 5.780542 4.312254 6.390230 6.560703 37 H 6.992252 4.638555 5.929341 5.349383 7.579655 38 H 3.676305 5.656466 5.115918 5.626764 3.139003 39 H 4.673872 7.271883 3.372240 7.419847 4.259035 40 H 5.013019 8.508881 2.162160 9.982412 6.291575 41 H 5.752836 9.428319 2.144633 9.837039 5.505673 42 H 1.081205 6.933260 5.137436 8.216947 3.149026 43 H 7.602624 1.080619 9.816345 2.947142 8.460822 44 H 3.135009 8.473702 6.176470 8.520962 1.081465 45 H 8.945394 2.725230 11.329837 2.165019 9.368908 46 H 7.481280 4.041489 8.876028 2.146418 7.163593 47 H 10.712469 5.065773 13.185258 3.407462 10.756778 48 H 9.543856 5.899328 11.167085 3.408624 8.917945 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074133 7.515916 8.388942 33 H 5.702742 5.023969 6.817065 6.258341 7.061787 34 H 7.053644 6.554411 8.282866 7.860884 8.644912 35 H 6.244514 4.653899 7.180337 5.843013 7.012787 36 H 7.699230 6.337751 8.754300 7.578860 8.706201 37 H 6.537075 5.503329 7.625877 6.756720 7.725890 38 H 6.923134 5.325984 7.787052 6.401853 7.563885 39 H 8.796041 7.039240 9.685844 8.115621 9.387406 40 H 11.140789 10.253492 12.380323 11.584984 12.589011 41 H 11.208836 9.502361 12.145381 10.582907 11.865029 42 H 9.154322 8.590604 10.284726 9.784688 10.576936 43 H 2.914558 4.322616 4.251000 5.322139 5.296575 44 H 9.593315 8.244731 10.320346 9.074261 10.085577 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382035 3.255959 0.000000 34 H 10.009074 2.600694 1.779371 0.000000 35 H 8.253039 3.058782 4.262094 4.741862 0.000000 36 H 9.983794 2.497251 4.715037 4.522363 1.776205 37 H 9.032187 2.474152 4.856141 4.871244 1.774242 38 H 8.734629 4.031691 2.595468 3.460912 3.485379 39 H 10.537645 4.316169 4.524804 4.583232 3.536804 40 H 13.947540 4.492455 6.144167 4.647957 6.436768 41 H 13.010800 5.802728 6.595948 6.117768 5.550455 42 H 11.854739 4.892615 3.584330 2.543418 6.828021 43 H 6.630578 5.142605 4.653959 5.377109 5.922957 44 H 11.073361 6.955244 4.764855 5.186555 7.110679 45 H 4.579426 6.841237 5.857491 7.035023 6.727621 46 H 4.595302 5.568494 4.590187 6.084994 3.764376 47 H 2.674648 8.952500 7.679105 9.101277 8.210240 48 H 2.674653 8.044134 6.782599 8.410888 6.042542 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982829 4.816679 0.000000 39 H 3.161980 4.703491 2.407630 0.000000 40 H 4.931717 6.133618 6.047652 4.950171 0.000000 41 H 4.514284 6.281912 4.762547 2.499037 4.299195 42 H 6.394122 7.165868 4.506810 5.344456 4.652655 43 H 6.815841 5.598878 6.651065 8.332545 9.348734 44 H 7.244159 8.325833 3.662558 4.640789 7.107316 45 H 8.026561 6.781300 7.418326 9.290117 11.169107 46 H 5.484955 4.852703 4.466879 6.038863 9.507887 47 H 9.749727 8.557215 8.798562 10.735904 13.276560 48 H 7.810226 7.145095 6.522473 8.103607 11.935216 41 42 43 44 45 41 H 0.000000 42 H 6.217615 0.000000 43 H 10.473557 7.597278 0.000000 44 H 5.767594 4.166306 9.282409 0.000000 45 H 11.639665 9.144820 2.246483 10.012239 0.000000 46 H 8.494070 8.085771 4.795917 7.557623 4.296970 47 H 13.190952 11.066822 4.697752 11.212806 2.451857 48 H 10.535546 10.230465 6.345085 9.101804 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760241 0.0623322 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4211333747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3117. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2159 1031. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3117. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3358 2940. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000459 -0.000002901 -0.000001945 2 9 0.000000302 -0.000002228 -0.000000723 3 9 -0.000000168 0.000001151 -0.000000194 4 8 -0.000000195 0.000001357 0.000000561 5 7 -0.000000112 -0.000000934 0.000002730 6 7 0.000000106 -0.000000175 -0.000001254 7 7 -0.000000251 0.000000230 0.000003508 8 7 -0.000000187 -0.000001127 0.000004881 9 7 -0.000000321 0.000002471 -0.000000016 10 6 -0.000000044 0.000000013 0.000000103 11 6 0.000000133 -0.000000369 -0.000001564 12 6 0.000000076 -0.000001273 0.000001205 13 6 -0.000000063 0.000000313 -0.000000030 14 6 0.000000025 0.000001011 -0.000002638 15 6 0.000000208 -0.000000968 -0.000001521 16 6 0.000000185 -0.000000800 -0.000000374 17 6 -0.000000191 0.000001757 0.000000375 18 6 0.000000222 -0.000001032 -0.000001369 19 6 0.000000073 -0.000000568 -0.000000443 20 6 -0.000000250 0.000002073 0.000000245 21 6 0.000000093 -0.000001901 0.000003547 22 6 0.000000400 -0.000002557 -0.000001712 23 6 -0.000000074 0.000000899 -0.000000113 24 6 0.000000105 -0.000000316 -0.000001084 25 6 -0.000000242 0.000000158 0.000004697 26 6 0.000000166 -0.000001132 -0.000001196 27 6 -0.000000113 0.000001227 -0.000000659 28 6 0.000000081 -0.000000440 -0.000000850 29 6 -0.000000264 0.000001958 -0.000000455 30 6 -0.000000135 0.000001131 -0.000000531 31 6 -0.000000091 0.000001905 -0.000000321 32 1 0.000000276 -0.000001294 -0.000001980 33 1 0.000000084 -0.000001397 0.000001337 34 1 0.000000238 -0.000002375 0.000000811 35 1 -0.000000099 0.000001919 -0.000002253 36 1 -0.000000011 0.000001432 -0.000002688 37 1 0.000000144 0.000000671 -0.000003802 38 1 -0.000000257 0.000001399 0.000001664 39 1 -0.000000366 0.000002659 0.000000610 40 1 0.000000219 -0.000001481 -0.000000746 41 1 -0.000000414 0.000003193 0.000000508 42 1 0.000000162 -0.000002889 0.000003148 43 1 0.000000516 -0.000003467 -0.000001848 44 1 -0.000000460 0.000001040 0.000005613 45 1 0.000000378 -0.000002327 -0.000001482 46 1 -0.000000182 0.000001870 -0.000000617 47 1 0.000000202 -0.000001054 -0.000000995 48 1 -0.000000363 0.000003168 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005613 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 0.000000015 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 86 DE= -1.77D-11 DEPred=-4.57D-12 R= 3.88D+00 Trust test= 3.88D+00 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00024 0.00181 0.00275 0.00380 0.00481 Eigenvalues --- 0.00569 0.01008 0.01255 0.01430 0.01521 Eigenvalues --- 0.01814 0.01928 0.01961 0.02067 0.02074 Eigenvalues --- 0.02137 0.02158 0.02166 0.02173 0.02200 Eigenvalues --- 0.02204 0.02210 0.02220 0.02237 0.02239 Eigenvalues --- 0.02252 0.02270 0.02277 0.02296 0.02487 Eigenvalues --- 0.02523 0.02764 0.02936 0.03924 0.04731 Eigenvalues --- 0.04868 0.04964 0.05534 0.05615 0.05700 Eigenvalues --- 0.05809 0.05935 0.06433 0.06740 0.07249 Eigenvalues --- 0.07572 0.08209 0.09048 0.09363 0.12336 Eigenvalues --- 0.13878 0.14955 0.15198 0.15976 0.15994 Eigenvalues --- 0.16002 0.16008 0.16010 0.16019 0.16029 Eigenvalues --- 0.16076 0.16132 0.16638 0.16818 0.17417 Eigenvalues --- 0.17968 0.18683 0.19828 0.21292 0.22025 Eigenvalues --- 0.22549 0.22847 0.23328 0.23785 0.24204 Eigenvalues --- 0.24390 0.24575 0.24875 0.24997 0.25058 Eigenvalues --- 0.25324 0.25862 0.26019 0.26799 0.27762 Eigenvalues --- 0.28324 0.29300 0.29710 0.30846 0.31976 Eigenvalues --- 0.32800 0.33047 0.33800 0.34452 0.34496 Eigenvalues --- 0.34553 0.34617 0.34792 0.35196 0.35374 Eigenvalues --- 0.35413 0.35460 0.35476 0.35523 0.35600 Eigenvalues --- 0.35687 0.35771 0.36031 0.36142 0.36288 Eigenvalues --- 0.37307 0.41334 0.42068 0.42737 0.42957 Eigenvalues --- 0.43264 0.44455 0.45387 0.46343 0.46431 Eigenvalues --- 0.46868 0.47125 0.47619 0.47737 0.48188 Eigenvalues --- 0.48917 0.49674 0.51492 0.52374 0.53529 Eigenvalues --- 0.53759 0.55292 0.56945 0.57669 0.61726 Eigenvalues --- 0.63086 0.66412 1.27254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.21630914D-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: 0.98373 0.01627 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 0.00000 0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65393 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 -0.00000 -0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 -0.00000 0.00000 0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 0.00000 0.00000 -0.00000 -0.00000 2.61654 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 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.258999D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701771 2.561314 2 9 0 -3.564247 -1.135660 1.728422 3 9 0 -6.998801 -1.092805 -1.443562 4 8 0 -0.864751 0.296282 -1.249958 5 7 0 -2.135521 2.031954 0.742243 6 7 0 1.550925 -1.020043 0.227142 7 7 0 -1.833465 2.739981 -0.366247 8 7 0 -3.515252 3.729880 0.759069 9 7 0 8.659197 0.911959 -1.677956 10 6 0 -1.554881 -0.207053 -0.135185 11 6 0 -0.884128 -1.560261 0.255156 12 6 0 -1.433972 0.798780 1.032367 13 6 0 -3.029925 -0.450649 -0.476127 14 6 0 -0.801606 -2.504702 -0.945169 15 6 0 0.479666 -1.381923 0.865318 16 6 0 -3.962320 -0.898759 0.460004 17 6 0 -3.507816 -0.232451 -1.769784 18 6 0 2.650897 -0.965757 1.052943 19 6 0 -5.297008 -1.122082 0.166932 20 6 0 -4.838942 -0.442694 -2.115109 21 6 0 -3.139756 2.632602 1.396897 22 6 0 2.402111 -1.304617 2.359955 23 6 0 -5.712463 -0.884499 -1.134378 24 6 0 3.947696 -0.566701 0.488188 25 6 0 -2.690742 3.745944 -0.313012 26 6 0 5.110916 -0.519160 1.271038 27 6 0 4.033288 -0.222392 -0.868546 28 6 0 6.322941 -0.139928 0.719964 29 6 0 5.240457 0.158363 -1.431431 30 6 0 6.394712 0.201810 -0.638259 31 6 0 7.643025 0.593309 -1.211445 32 1 0 -1.525465 -2.012167 1.018081 33 1 0 -0.376781 1.029777 1.186564 34 1 0 -1.850130 0.392414 1.954140 35 1 0 -0.146594 -2.087130 -1.711250 36 1 0 -1.792579 -2.665229 -1.377420 37 1 0 -0.401450 -3.472651 -0.632677 38 1 0 -1.066352 1.250173 -1.305899 39 1 0 -2.801649 0.105032 -2.520014 40 1 0 -5.984064 -1.468842 0.929529 41 1 0 -5.197501 -0.270192 -3.123572 42 1 0 -3.552463 2.246635 2.318693 43 1 0 3.084733 -1.344364 3.196726 44 1 0 -2.712112 4.513927 -1.074138 45 1 0 5.076419 -0.781544 2.323163 46 1 0 3.134892 -0.257860 -1.474228 47 1 0 7.216260 -0.107046 1.334359 48 1 0 5.295632 0.422927 -2.482069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430783 0.000000 3 F 8.744291 4.675413 0.000000 4 O 4.596441 4.267140 6.292346 0.000000 5 N 5.057592 3.612144 6.180077 2.931941 0.000000 6 N 2.560016 5.332186 8.711737 3.122503 4.813512 7 N 5.914136 4.733269 6.521622 2.773269 1.349552 8 N 7.137798 4.961403 6.343893 4.780266 2.187897 9 N 9.346089 12.853355 15.787556 9.553419 11.119249 10 C 3.849726 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835002 12 C 3.655497 2.960511 6.377746 2.405311 1.448123 13 C 5.008343 2.369553 4.135248 2.417581 2.906493 14 C 3.917828 4.081000 6.375506 2.818226 5.020751 15 C 1.747025 4.142322 7.832112 3.016325 4.302198 16 C 5.222227 1.350359 3.589072 3.734571 3.464957 17 C 6.249093 3.613366 3.610208 2.745099 3.649795 18 C 2.535378 6.254051 9.968217 4.388151 5.656200 19 C 6.530108 2.332573 2.343213 4.864590 4.502658 20 C 7.395732 4.108258 2.353425 4.133856 4.647239 21 C 5.939469 3.806560 6.069522 4.199986 1.340835 22 C 1.710515 6.002067 10.143409 5.125108 5.860017 23 C 7.489785 3.587972 1.339272 4.990783 4.982160 24 C 3.975909 7.634867 11.128084 5.188982 6.619901 25 C 7.055634 5.362884 6.576550 4.014011 2.087965 26 C 4.698510 8.709060 12.423501 6.536739 7.700562 27 C 4.972800 8.080894 11.081302 4.940171 6.762464 28 C 6.072993 9.988241 13.529879 7.465506 8.732877 29 C 6.289769 9.443621 12.303048 6.109461 7.914559 30 C 6.761451 10.323317 13.480012 7.285801 8.832898 31 C 8.185782 11.714739 14.740418 8.513046 10.075046 32 H 2.767354 2.330125 6.071435 3.302950 4.099166 33 H 3.259173 3.891358 7.434653 2.590901 2.072425 34 H 3.393804 2.307413 6.345003 3.353573 2.058697 35 H 4.382717 4.941355 6.929147 2.531638 5.190598 36 H 4.786385 3.889042 5.438901 3.106068 5.164698 37 H 3.829458 4.586895 7.060187 3.847146 5.932797 38 H 5.193315 4.597694 6.379847 0.976566 2.439097 39 H 6.457761 4.491111 4.495514 2.324046 3.846957 40 H 6.933417 2.569971 2.608191 5.837224 5.205951 41 H 8.351461 5.192148 2.596884 4.754372 5.442438 42 H 5.845072 3.433435 6.097842 4.874725 2.130494 43 H 2.445364 6.812372 11.102847 6.169533 6.683940 44 H 7.990093 6.363828 7.067363 4.607840 3.129200 45 H 4.429052 8.668346 12.652906 7.016153 7.901086 46 H 4.904638 7.477030 10.168078 4.044072 6.158997 47 H 6.771537 10.836636 14.517456 8.493769 9.611542 48 H 7.113905 9.932517 12.430970 6.283666 8.258764 6 7 8 9 10 6 N 0.000000 7 N 5.093524 0.000000 8 N 6.964974 2.252696 0.000000 9 N 7.608518 10.731179 12.731731 0.000000 10 C 3.230830 2.969177 4.488005 10.390367 0.000000 11 C 2.494415 4.447411 5.929783 10.046086 1.559951 12 C 3.586937 2.425691 3.605241 10.451350 1.545800 13 C 4.669367 3.409356 4.386122 11.829483 1.533406 14 C 3.018763 5.376485 7.009873 10.085502 2.550037 15 C 1.298392 4.884406 6.488543 8.867630 2.553567 16 C 5.519493 4.295945 4.659786 12.928737 2.574581 17 C 5.495350 3.689000 4.700555 12.221060 2.546863 18 C 1.376529 5.987996 7.756079 6.861727 4.435746 19 C 6.848958 5.214973 5.202578 14.223804 3.864203 20 C 6.830071 4.713898 5.236738 13.572986 3.841964 21 C 6.059095 2.196953 1.323571 12.313839 3.594822 22 C 2.313956 6.459958 7.932476 7.769753 4.805013 23 C 7.391138 5.364094 5.450263 14.493701 4.329297 24 C 2.453197 6.714614 8.615659 5.392295 5.549441 25 C 6.402979 1.322769 1.352565 11.777761 4.116794 26 C 3.743546 7.843923 9.629498 4.830628 6.819657 27 C 2.828233 6.591416 8.674678 4.831245 5.636106 28 C 4.877459 8.717838 10.571991 3.509213 7.924384 29 C 4.213329 7.605245 9.706516 3.509482 6.927510 30 C 5.069922 8.615057 10.611653 2.590980 7.975981 31 C 6.464218 9.753278 11.757047 1.162659 9.295181 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972929 2.730925 4.162128 9.479887 2.159789 34 H 4.067522 3.300840 3.916568 11.131397 2.193584 35 H 2.788836 5.287303 7.161560 9.302559 2.828770 36 H 4.057126 5.499131 6.959138 11.051073 2.764467 37 H 3.250592 6.381101 7.969264 10.119918 3.498861 38 H 3.788698 1.921182 4.050944 9.738537 1.932031 39 H 5.268544 3.538227 4.939750 11.520033 2.709102 40 H 7.580952 6.051503 5.757672 15.062944 4.726879 41 H 7.571712 5.289681 5.822837 13.981966 4.712020 42 H 6.410175 3.226026 2.152633 12.918173 4.004053 43 H 3.358003 7.318833 8.674671 7.741328 5.824184 44 H 7.105747 2.102383 2.149514 11.943427 4.950603 45 H 4.108441 8.208567 9.829351 5.631448 7.095608 46 H 2.446330 5.907559 8.069331 5.650480 4.877458 47 H 5.844272 9.638213 11.411324 3.492060 8.893958 48 H 4.841984 7.789061 9.953521 3.492752 7.268719 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901735 3.066683 0.000000 15 C 1.504672 2.906094 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813617 4.486531 17 C 3.570322 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449738 5.905517 4.275580 2.218702 19 C 4.435459 4.400198 2.450309 4.832913 5.824536 20 C 4.744225 4.800176 2.441079 4.681957 6.168686 21 C 4.896073 2.530906 3.609255 6.110984 5.431317 22 C 3.910869 4.571903 6.187054 4.756875 2.436331 23 C 5.069544 5.082687 2.795985 5.174686 6.526000 24 C 4.938420 5.578801 7.044897 5.325996 3.582464 25 C 5.634047 3.474952 4.213436 6.560415 6.142880 26 C 6.168992 6.680530 8.326498 6.619053 4.728366 27 C 5.218581 5.877686 7.077787 5.347056 4.120561 28 C 7.360383 7.819749 9.434155 7.689213 5.975579 29 C 6.580941 7.143419 8.347617 6.620792 5.505694 30 C 7.542188 8.027182 9.448585 7.694569 6.305293 31 C 8.916340 9.352474 10.749065 8.998909 7.715452 32 H 1.094343 2.812472 2.633324 2.149632 2.107390 33 H 2.798789 1.093064 3.463434 4.149375 2.579340 34 H 2.762724 1.089948 2.829995 4.230683 3.124380 35 H 2.165248 4.184884 3.537965 1.091002 2.743760 36 H 2.170609 4.234977 2.692159 1.092994 3.440907 37 H 2.162975 4.699319 4.008227 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781442 3.745969 39 H 3.761868 3.869268 2.130343 3.645685 4.943534 40 H 5.145141 5.084881 3.426299 5.607617 6.464633 41 H 5.628967 5.707774 3.426356 5.390953 7.026907 42 H 5.086320 2.870353 3.919108 6.387114 5.615763 43 H 4.944826 5.449423 7.188715 5.797009 3.496176 44 H 6.481073 4.457951 5.010552 7.275151 6.979254 45 H 6.356978 6.822666 8.582443 6.942798 4.859620 46 H 4.565035 5.317333 6.248067 4.563357 3.713114 47 H 8.300169 8.702772 10.410583 8.673592 6.872191 48 H 7.043783 7.601322 8.608242 6.936093 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640082 6.814343 0.000000 19 C 1.384615 2.782718 7.998665 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286242 6.826284 4.501578 4.967783 22 C 6.654360 7.289137 1.372954 8.007440 8.555814 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917033 7.797104 1.469654 9.266942 9.165018 25 C 4.877267 4.314791 7.252521 5.542622 5.040537 26 C 9.117317 9.143924 2.509723 10.483675 10.510543 27 C 8.133404 7.594773 2.481072 9.430593 8.962083 28 C 10.316491 10.141558 3.778462 11.674489 11.520284 29 C 9.454424 8.763532 3.760529 10.734639 10.120423 30 C 10.473086 9.976422 4.270776 11.793953 11.348632 31 C 11.819646 11.195306 5.699077 13.125812 12.557445 32 H 2.736675 3.856072 4.305599 3.967524 4.822786 33 H 4.135605 4.487382 3.628615 5.466149 5.742830 34 H 2.891524 4.123832 4.787068 4.167587 5.117538 35 H 4.548223 3.839411 4.089522 5.566476 4.988527 36 H 3.347285 3.002398 5.342223 4.128844 3.842418 37 H 4.527545 4.630488 4.294491 5.489175 5.574009 38 H 4.015340 2.893806 4.928734 5.069051 4.213438 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650484 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676440 4.781580 7.099525 4.361396 5.342857 43 H 7.572923 8.328522 2.219766 8.915304 9.581922 44 H 5.763140 4.862630 7.956964 6.323491 5.493188 45 H 9.229512 9.525902 2.744185 10.600627 10.868646 46 H 7.383930 6.649329 2.668701 8.633495 8.001683 47 H 11.240638 11.165001 4.653936 12.608532 12.543500 48 H 9.803689 8.856499 4.628107 11.027615 10.178092 21 22 23 24 25 21 C 0.000000 22 C 6.865964 0.000000 23 C 5.039462 8.844952 0.000000 24 C 7.829002 2.537099 9.800633 0.000000 25 C 2.089243 7.654415 5.589852 7.956739 0.000000 26 C 8.833065 3.023294 11.093468 1.402923 9.031400 27 C 8.045855 3.775602 9.771833 1.402355 7.827445 28 C 9.883714 4.406697 12.200161 2.424385 9.869829 29 C 9.184186 4.956927 11.006465 2.425259 8.776418 30 C 10.047720 5.215311 12.165931 2.801316 9.757671 31 C 11.279651 6.619985 13.437222 4.229636 10.841265 32 H 4.931867 4.210356 4.841041 5.685565 6.023747 33 H 3.201143 3.814247 6.125417 4.662358 3.870492 34 H 2.644258 4.596319 5.107550 6.056708 4.134341 35 H 6.394957 4.866511 5.723461 4.890035 6.515560 36 H 6.130150 5.780541 4.312257 6.390233 6.560701 37 H 6.992253 4.638553 5.929342 5.349389 7.579654 38 H 3.676306 5.656472 5.115916 5.626763 3.139003 39 H 4.673877 7.271885 3.372240 7.419849 4.259038 40 H 5.013019 8.508878 2.162160 9.982410 6.291571 41 H 5.752841 9.428320 2.144633 9.837041 5.505674 42 H 1.081205 6.933256 5.137442 8.216934 3.149026 43 H 7.602625 1.080619 9.816344 2.947142 8.460828 44 H 3.135009 8.473708 6.176467 8.520956 1.081465 45 H 8.945384 2.725231 11.329835 2.165019 9.368904 46 H 7.481266 4.041489 8.876028 2.146418 7.163580 47 H 10.712453 5.065773 13.185257 3.407462 10.756768 48 H 9.543836 5.899328 11.167085 3.408624 8.917927 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074133 7.515917 8.388942 33 H 5.702733 5.023954 6.817052 6.258324 7.061772 34 H 7.053634 6.554399 8.282854 7.860871 8.644899 35 H 6.244516 4.653903 7.180340 5.843018 7.012791 36 H 7.699232 6.337754 8.754303 7.578864 8.706204 37 H 6.537080 5.503337 7.625885 6.756729 7.725898 38 H 6.923134 5.325979 7.787050 6.401847 7.563880 39 H 8.796042 7.039241 9.685845 8.115622 9.387407 40 H 11.140785 10.253490 12.380319 11.584981 12.589008 41 H 11.208838 9.502363 12.145383 10.582909 11.865031 42 H 9.154307 8.590588 10.284708 9.784669 10.576916 43 H 2.914559 4.322616 4.251001 5.322139 5.296576 44 H 9.593310 8.244721 10.320337 9.074247 10.085563 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382019 3.255961 0.000000 34 H 10.009060 2.600696 1.779371 0.000000 35 H 8.253043 3.058782 4.262091 4.741862 0.000000 36 H 9.983799 2.497252 4.715036 4.522364 1.776205 37 H 9.032197 2.474152 4.856141 4.871244 1.774243 38 H 8.734623 4.031691 2.595469 3.460912 3.485378 39 H 10.537645 4.316166 4.524805 4.583233 3.536805 40 H 13.947537 4.492455 6.144166 4.647957 6.436773 41 H 13.010802 5.802725 6.595949 6.117770 5.550458 42 H 11.854717 4.892618 3.584329 2.543418 6.828023 43 H 6.630578 5.142604 4.653963 5.377108 5.922955 44 H 11.073345 6.955244 4.764856 5.186555 7.110679 45 H 4.579426 6.841238 5.857485 7.035015 6.727622 46 H 4.595302 5.568494 4.590172 6.084982 3.764381 47 H 2.674648 8.952501 7.679094 9.101265 8.210243 48 H 2.674653 8.044134 6.782581 8.410873 6.042547 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982825 4.816678 0.000000 39 H 3.161975 4.703488 2.407629 0.000000 40 H 4.931724 6.133622 6.047650 4.950171 0.000000 41 H 4.514283 6.281911 4.762546 2.499037 4.299195 42 H 6.394126 7.165871 4.506812 5.344462 4.652658 43 H 6.815839 5.598876 6.651072 8.332547 9.348730 44 H 7.244156 8.325832 3.662558 4.640790 7.107311 45 H 8.026563 6.781305 7.418329 9.290120 11.169103 46 H 5.484958 4.852711 4.466873 6.038864 9.507885 47 H 9.749730 8.557222 8.798561 10.735905 13.276556 48 H 7.810230 7.145105 6.522465 8.103607 11.935214 41 42 43 44 45 41 H 0.000000 42 H 6.217622 0.000000 43 H 10.473558 7.597275 0.000000 44 H 5.767593 4.166306 9.282417 0.000000 45 H 11.639667 9.144807 2.246484 10.012237 0.000000 46 H 8.494073 8.085757 4.795917 7.557611 4.296970 47 H 13.190953 11.066803 4.697753 11.212798 2.451857 48 H 10.535549 10.230445 6.345085 9.101786 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760239 0.0623323 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4213142269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1129. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2410 917. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2100 114. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000416 -0.000002889 -0.000001917 2 9 0.000000294 -0.000002231 -0.000000739 3 9 -0.000000188 0.000001147 -0.000000203 4 8 -0.000000190 0.000001369 0.000000587 5 7 -0.000000132 -0.000001008 0.000002797 6 7 0.000000049 -0.000000203 -0.000001195 7 7 -0.000000184 0.000000249 0.000003499 8 7 -0.000000136 -0.000001185 0.000004864 9 7 -0.000000270 0.000002475 -0.000000043 10 6 -0.000000063 0.000000024 0.000000037 11 6 0.000000167 -0.000000378 -0.000001518 12 6 0.000000108 -0.000001295 0.000001181 13 6 -0.000000101 0.000000309 0.000000000 14 6 0.000000025 0.000001016 -0.000002631 15 6 0.000000246 -0.000000967 -0.000001611 16 6 0.000000259 -0.000000776 -0.000000385 17 6 -0.000000195 0.000001761 0.000000386 18 6 0.000000239 -0.000001017 -0.000001454 19 6 0.000000068 -0.000000586 -0.000000415 20 6 -0.000000204 0.000002091 0.000000225 21 6 0.000000051 -0.000001817 0.000003474 22 6 0.000000420 -0.000002545 -0.000001702 23 6 -0.000000094 0.000000886 -0.000000128 24 6 0.000000108 -0.000000306 -0.000001095 25 6 -0.000000349 0.000000237 0.000004738 26 6 0.000000152 -0.000001132 -0.000001201 27 6 -0.000000097 0.000001227 -0.000000623 28 6 0.000000107 -0.000000417 -0.000000928 29 6 -0.000000214 0.000001963 -0.000000420 30 6 -0.000000083 0.000001139 -0.000000567 31 6 -0.000000275 0.000001856 -0.000000231 32 1 0.000000270 -0.000001282 -0.000001981 33 1 0.000000100 -0.000001403 0.000001339 34 1 0.000000233 -0.000002378 0.000000808 35 1 -0.000000102 0.000001916 -0.000002251 36 1 -0.000000008 0.000001426 -0.000002690 37 1 0.000000145 0.000000672 -0.000003805 38 1 -0.000000258 0.000001379 0.000001687 39 1 -0.000000379 0.000002669 0.000000617 40 1 0.000000213 -0.000001490 -0.000000744 41 1 -0.000000422 0.000003194 0.000000513 42 1 0.000000167 -0.000002902 0.000003126 43 1 0.000000548 -0.000003455 -0.000001822 44 1 -0.000000447 0.000001023 0.000005633 45 1 0.000000354 -0.000002338 -0.000001474 46 1 -0.000000178 0.000001877 -0.000000620 47 1 0.000000194 -0.000001064 -0.000001000 48 1 -0.000000365 0.000003160 -0.000000119 ------------------------------------------------------------------- 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 0.000000080 RMS 0.000000022 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 87 Trust test= 0.00D+00 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00023 0.00160 0.00289 0.00370 0.00480 Eigenvalues --- 0.00563 0.01006 0.01245 0.01426 0.01524 Eigenvalues --- 0.01810 0.01926 0.01951 0.02068 0.02074 Eigenvalues --- 0.02137 0.02157 0.02166 0.02173 0.02201 Eigenvalues --- 0.02204 0.02210 0.02220 0.02236 0.02239 Eigenvalues --- 0.02252 0.02269 0.02277 0.02296 0.02488 Eigenvalues --- 0.02524 0.02752 0.02901 0.03930 0.04737 Eigenvalues --- 0.04884 0.04968 0.05534 0.05609 0.05703 Eigenvalues --- 0.05795 0.05935 0.06435 0.06742 0.07241 Eigenvalues --- 0.07594 0.08214 0.09066 0.09376 0.12295 Eigenvalues --- 0.13728 0.14774 0.15170 0.15975 0.15990 Eigenvalues --- 0.16002 0.16007 0.16010 0.16013 0.16028 Eigenvalues --- 0.16095 0.16136 0.16619 0.16778 0.17359 Eigenvalues --- 0.18000 0.18655 0.19317 0.21346 0.22020 Eigenvalues --- 0.22545 0.22784 0.23339 0.23752 0.24244 Eigenvalues --- 0.24364 0.24586 0.24866 0.24993 0.25064 Eigenvalues --- 0.25309 0.25858 0.26042 0.26754 0.27792 Eigenvalues --- 0.28288 0.29341 0.29979 0.30903 0.32022 Eigenvalues --- 0.32797 0.33031 0.33816 0.34450 0.34499 Eigenvalues --- 0.34552 0.34604 0.34782 0.35179 0.35329 Eigenvalues --- 0.35410 0.35461 0.35472 0.35525 0.35603 Eigenvalues --- 0.35702 0.35809 0.36045 0.36156 0.36204 Eigenvalues --- 0.37290 0.41232 0.42070 0.42722 0.42926 Eigenvalues --- 0.43269 0.44309 0.45367 0.46361 0.46482 Eigenvalues --- 0.46875 0.47177 0.47637 0.47765 0.48179 Eigenvalues --- 0.48948 0.49820 0.51644 0.52350 0.53525 Eigenvalues --- 0.54005 0.55520 0.57070 0.57735 0.61699 Eigenvalues --- 0.63058 0.66478 1.26899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-6.89449526D-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= 2.27631316D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 -0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 -0.00000 0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 0.00000 -0.00000 -0.00000 2.50119 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 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 0.00000 0.00000 -0.00000 -0.00000 2.61654 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 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61853 0.00000 0.00000 0.00000 0.00000 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69913 -0.00000 0.00000 -0.00000 -0.00000 2.69913 A1 1.56373 -0.00000 0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 0.00000 0.00000 0.00000 1.86931 A3 2.09774 0.00000 0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 -0.00000 0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 0.00000 0.00000 0.00000 0.00000 2.27378 A6 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90864 -0.00000 0.00000 0.00000 0.00000 1.90864 A14 1.92468 -0.00000 0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 0.00000 0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 0.00000 0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92038 -0.00000 0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A20 1.87278 0.00000 0.00000 0.00000 0.00000 1.87278 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89321 -0.00000 0.00000 -0.00000 -0.00000 1.89321 A23 1.87753 -0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89622 0.00000 0.00000 0.00000 0.00000 1.89622 A25 1.94583 -0.00000 0.00000 -0.00000 -0.00000 1.94583 A26 1.90580 0.00000 0.00000 -0.00000 -0.00000 1.90580 A27 2.14683 -0.00000 0.00000 0.00000 0.00000 2.14683 A28 2.10647 0.00000 0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 0.00000 0.00000 0.00000 0.00000 2.02988 A30 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 0.00000 0.00000 -0.00000 -0.00000 1.92005 A33 1.89954 -0.00000 0.00000 0.00000 0.00000 1.89954 A34 1.89642 -0.00000 0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 -0.00000 0.00000 0.00000 0.00000 1.89118 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A38 2.19141 -0.00000 0.00000 -0.00000 -0.00000 2.19141 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 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 2.05652 0.00000 0.00000 -0.00000 -0.00000 2.05652 A44 2.09267 -0.00000 0.00000 0.00000 0.00000 2.09267 A45 2.00047 -0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A47 2.20524 -0.00000 0.00000 -0.00000 -0.00000 2.20524 A48 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A50 2.12402 0.00000 0.00000 -0.00000 -0.00000 2.12402 A51 2.06654 -0.00000 0.00000 0.00000 0.00000 2.06654 A52 2.12154 0.00000 0.00000 0.00000 0.00000 2.12154 A53 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A54 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A55 2.14389 -0.00000 0.00000 -0.00000 -0.00000 2.14389 A56 2.21243 -0.00000 0.00000 0.00000 0.00000 2.21243 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A59 2.25462 -0.00000 0.00000 -0.00000 -0.00000 2.25462 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A62 2.12941 -0.00000 0.00000 -0.00000 -0.00000 2.12941 A63 2.12514 -0.00000 0.00000 -0.00000 -0.00000 2.12514 A64 2.08552 0.00000 0.00000 0.00000 0.00000 2.08553 A65 2.07252 0.00000 0.00000 0.00000 0.00000 2.07252 A66 2.00197 -0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12297 0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15824 0.00000 0.00000 0.00000 0.00000 2.15824 A69 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A70 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A71 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A72 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A73 2.07364 0.00000 0.00000 0.00000 0.00000 2.07364 A74 2.09917 -0.00000 0.00000 -0.00000 -0.00000 2.09917 A75 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A76 2.09886 0.00000 0.00000 0.00000 0.00000 2.09886 A77 2.09329 0.00000 0.00000 -0.00000 -0.00000 2.09329 A78 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A79 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A80 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A81 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A82 2.09460 0.00000 0.00000 -0.00000 -0.00000 2.09460 A83 2.09588 0.00000 0.00000 -0.00000 -0.00000 2.09588 A84 3.14152 -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 0.00703 D2 3.12438 -0.00000 0.00000 0.00000 0.00000 3.12439 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D5 -2.81044 0.00000 0.00000 0.00000 0.00000 -2.81044 D6 -0.73040 -0.00000 0.00000 0.00000 0.00000 -0.73040 D7 1.39088 0.00000 0.00000 0.00000 0.00000 1.39089 D8 3.10532 0.00000 0.00000 0.00000 0.00000 3.10532 D9 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D10 -0.98487 -0.00000 0.00000 -0.00000 -0.00000 -0.98487 D11 1.10143 -0.00000 0.00000 -0.00000 -0.00000 1.10143 D12 -3.12233 -0.00000 0.00000 -0.00000 -0.00000 -3.12234 D13 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 D14 -2.08514 -0.00000 0.00000 0.00000 0.00000 -2.08514 D15 -0.02572 -0.00000 0.00000 0.00000 0.00000 -0.02572 D16 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D17 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D18 -3.10565 -0.00000 0.00000 -0.00000 -0.00000 -3.10565 D19 0.04334 -0.00000 0.00000 -0.00000 -0.00000 0.04333 D20 -0.00805 0.00000 0.00000 0.00000 0.00000 -0.00805 D21 -3.12406 0.00000 0.00000 -0.00000 -0.00000 -3.12406 D22 0.00504 -0.00000 0.00000 -0.00000 -0.00000 0.00504 D23 -3.13749 -0.00000 0.00000 -0.00000 -0.00000 -3.13750 D24 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00514 D25 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D26 0.00782 -0.00000 0.00000 -0.00000 -0.00000 0.00782 D27 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D28 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13837 D30 -0.92382 -0.00000 0.00000 -0.00001 -0.00001 -0.92383 D31 1.24464 -0.00000 0.00000 -0.00001 -0.00001 1.24463 D32 -2.99029 -0.00000 0.00000 -0.00001 -0.00001 -2.99030 D33 -2.99435 -0.00000 0.00000 -0.00001 -0.00001 -2.99436 D34 -0.82589 -0.00000 0.00000 -0.00001 -0.00001 -0.82590 D35 1.22236 -0.00000 0.00000 -0.00001 -0.00001 1.22235 D36 1.17278 -0.00000 0.00000 -0.00001 -0.00001 1.17278 D37 -2.94194 -0.00000 0.00000 -0.00001 -0.00001 -2.94195 D38 -0.89369 -0.00000 0.00000 -0.00001 -0.00001 -0.89370 D39 1.16673 0.00000 0.00000 -0.00000 -0.00000 1.16673 D40 -0.91777 -0.00000 0.00000 -0.00000 -0.00000 -0.91777 D41 -3.01880 -0.00000 0.00000 -0.00000 -0.00000 -3.01880 D42 -3.06523 0.00000 0.00000 -0.00000 -0.00000 -3.06523 D43 1.13345 0.00000 0.00000 -0.00000 -0.00000 1.13345 D44 -0.96757 0.00000 0.00000 -0.00000 -0.00000 -0.96758 D45 -0.95882 -0.00000 0.00000 -0.00000 -0.00000 -0.95882 D46 -3.04332 -0.00000 0.00000 -0.00000 -0.00000 -3.04333 D47 1.13884 -0.00000 0.00000 -0.00000 -0.00000 1.13883 D48 -3.09552 -0.00000 0.00000 -0.00000 -0.00000 -3.09553 D49 0.05007 -0.00000 0.00000 -0.00000 -0.00000 0.05006 D50 1.12704 -0.00000 0.00000 -0.00000 -0.00000 1.12704 D51 -2.01055 -0.00000 0.00000 -0.00000 -0.00000 -2.01056 D52 -0.98595 -0.00000 0.00000 -0.00000 -0.00000 -0.98596 D53 2.15964 0.00000 0.00000 -0.00000 -0.00000 2.15963 D54 1.12689 0.00000 0.00000 -0.00000 -0.00000 1.12689 D55 -0.97567 0.00000 0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06442 0.00000 0.00000 -0.00000 -0.00000 -3.06442 D57 -1.06918 -0.00000 0.00000 0.00000 0.00000 -1.06918 D58 3.11144 -0.00000 0.00000 0.00000 0.00000 3.11144 D59 1.02269 -0.00000 0.00000 0.00000 0.00000 1.02269 D60 -3.11721 -0.00000 0.00000 -0.00000 -0.00000 -3.11721 D61 1.06342 -0.00000 0.00000 -0.00000 -0.00000 1.06342 D62 -1.02534 -0.00000 0.00000 -0.00000 -0.00000 -1.02534 D63 1.91815 -0.00000 0.00000 -0.00003 -0.00003 1.91813 D64 -1.25074 -0.00000 0.00000 -0.00002 -0.00002 -1.25076 D65 -2.18492 -0.00000 0.00000 -0.00003 -0.00003 -2.18494 D66 0.92937 -0.00000 0.00000 -0.00003 -0.00003 0.92935 D67 -0.11976 -0.00000 0.00000 -0.00003 -0.00003 -0.11978 D68 2.99453 -0.00000 0.00000 -0.00002 -0.00002 2.99451 D69 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D70 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 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 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D74 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 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 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 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 -0.00776 D85 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D86 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D87 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D88 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D89 -3.11788 0.00000 0.00000 -0.00002 -0.00002 -3.11790 D90 0.02397 0.00000 0.00000 -0.00002 -0.00002 0.02395 D91 0.02265 0.00000 0.00000 -0.00002 -0.00002 0.02263 D92 -3.11868 -0.00000 0.00000 -0.00003 -0.00003 -3.11871 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 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 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 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D101 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D102 0.00215 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.13971 0.00000 0.00000 -0.00000 -0.00000 -3.13971 D105 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D106 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D107 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D108 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14059 D109 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D111 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D112 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D113 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D114 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00021 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 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 0.000215 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.766255D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701719 2.561322 2 9 0 -3.564255 -1.135692 1.728408 3 9 0 -6.998789 -1.092828 -1.443598 4 8 0 -0.864752 0.296311 -1.249938 5 7 0 -2.135550 2.031954 0.742269 6 7 0 1.550932 -1.020033 0.227138 7 7 0 -1.833488 2.739996 -0.366209 8 7 0 -3.515293 3.729871 0.759100 9 7 0 8.659223 0.911878 -1.677983 10 6 0 -1.554886 -0.207041 -0.135175 11 6 0 -0.884123 -1.560246 0.255158 12 6 0 -1.433994 0.798783 1.032387 13 6 0 -3.029925 -0.450646 -0.476129 14 6 0 -0.801594 -2.504680 -0.945173 15 6 0 0.479671 -1.381901 0.865319 16 6 0 -3.962321 -0.898778 0.459990 17 6 0 -3.507810 -0.232435 -1.769786 18 6 0 2.650902 -0.965735 1.052940 19 6 0 -5.297006 -1.122110 0.166907 20 6 0 -4.838932 -0.442686 -2.115122 21 6 0 -3.139796 2.632589 1.396920 22 6 0 2.402113 -1.304571 2.359958 23 6 0 -5.712455 -0.884513 -1.134403 24 6 0 3.947705 -0.566697 0.488180 25 6 0 -2.690771 3.745953 -0.312972 26 6 0 5.110917 -0.519123 1.271039 27 6 0 4.033308 -0.222442 -0.868566 28 6 0 6.322947 -0.139912 0.719961 29 6 0 5.240481 0.158292 -1.431456 30 6 0 6.394729 0.201771 -0.638275 31 6 0 7.643047 0.593247 -1.211466 32 1 0 -1.525455 -2.012161 1.018081 33 1 0 -0.376806 1.029787 1.186596 34 1 0 -1.850157 0.392404 1.954153 35 1 0 -0.146586 -2.087098 -1.711251 36 1 0 -1.792566 -2.665211 -1.377424 37 1 0 -0.401431 -3.472627 -0.632687 38 1 0 -1.066358 1.250202 -1.305870 39 1 0 -2.801641 0.105065 -2.520006 40 1 0 -5.984063 -1.468887 0.929495 41 1 0 -5.197487 -0.270173 -3.123585 42 1 0 -3.552510 2.246608 2.318707 43 1 0 3.084735 -1.344306 3.196730 44 1 0 -2.712139 4.513945 -1.074089 45 1 0 5.076410 -0.781463 2.323174 46 1 0 3.134918 -0.257935 -1.474255 47 1 0 7.216261 -0.107004 1.334363 48 1 0 5.295666 0.422814 -2.482104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430785 0.000000 3 F 8.744296 4.675413 0.000000 4 O 4.596422 4.267141 6.292346 0.000000 5 N 5.057565 3.612152 6.180078 2.931941 0.000000 6 N 2.560016 5.332196 8.711738 3.122506 4.813537 7 N 5.914105 4.733279 6.521629 2.773270 1.349552 8 N 7.137771 4.961416 6.343898 4.780265 2.187897 9 N 9.346088 12.853382 15.787562 9.553442 11.119322 10 C 3.849713 2.893596 5.668569 1.404402 2.473899 11 C 2.830306 3.087688 6.363442 2.390082 3.835003 12 C 3.655473 2.960515 6.377745 2.405311 1.448123 13 C 5.008338 2.369553 4.135248 2.417581 2.906493 14 C 3.917840 4.080987 6.375498 2.818229 5.020751 15 C 1.747025 4.142327 7.832114 3.016319 4.302200 16 C 5.222228 1.350359 3.589072 3.734571 3.464962 17 C 6.249088 3.613366 3.610208 2.745099 3.649791 18 C 2.535378 6.254064 9.968219 4.388147 5.656216 19 C 6.530112 2.332573 2.343213 4.864590 4.502662 20 C 7.395732 4.108258 2.353425 4.133856 4.647236 21 C 5.939446 3.806571 6.069522 4.199985 1.340835 22 C 1.710515 6.002076 10.143413 5.125093 5.860009 23 C 7.489788 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634884 11.128086 5.188986 6.619935 25 C 7.055604 5.362897 6.576559 4.014011 2.087965 26 C 4.698507 8.709073 12.423500 6.536733 7.700577 27 C 4.972801 8.080919 11.081308 4.940197 6.762537 28 C 6.072991 9.988258 13.529881 7.465508 8.732908 29 C 6.289769 9.443649 12.303056 6.109490 7.914641 30 C 6.761450 10.323340 13.480017 7.285818 8.832958 31 C 8.185781 11.714764 14.740424 8.513067 10.075115 32 H 2.767357 2.330121 6.071443 3.302950 4.099165 33 H 3.259138 3.891360 7.434653 2.590903 2.072425 34 H 3.393788 2.307416 6.345001 3.353573 2.058697 35 H 4.382726 4.941345 6.929134 2.531642 5.190600 36 H 4.786395 3.889023 5.438890 3.106075 5.164697 37 H 3.829480 4.586883 7.060181 3.847149 5.932797 38 H 5.193288 4.597697 6.379850 0.976566 2.439095 39 H 6.457753 4.491111 4.495515 2.324046 3.846949 40 H 6.933424 2.569971 2.608190 5.837225 5.205957 41 H 8.351460 5.192149 2.596884 4.754372 5.442433 42 H 5.845054 3.433444 6.097836 4.874723 2.130494 43 H 2.445364 6.812382 11.102853 6.169516 6.683928 44 H 7.990060 6.363842 7.067376 4.607841 3.129200 45 H 4.429047 8.668351 12.652902 7.016134 7.901072 46 H 4.904641 7.477059 10.168087 4.044115 6.159091 47 H 6.771534 10.836650 14.517456 8.493765 9.611560 48 H 7.113906 9.932549 12.430980 6.283708 8.258867 6 7 8 9 10 6 N 0.000000 7 N 5.093543 0.000000 8 N 6.964998 2.252696 0.000000 9 N 7.608520 10.731251 12.731822 0.000000 10 C 3.230840 2.969179 4.488006 10.390392 0.000000 11 C 2.494415 4.447412 5.929785 10.046088 1.559951 12 C 3.586962 2.425691 3.605241 10.451408 1.545800 13 C 4.669372 3.409361 4.386125 11.829501 1.533406 14 C 3.018752 5.376489 7.009873 10.085482 2.550037 15 C 1.298392 4.884404 6.488546 8.867631 2.553567 16 C 5.519500 4.295953 4.659795 12.928758 2.574581 17 C 5.495351 3.689001 4.700552 12.221071 2.546863 18 C 1.376529 5.988003 7.756095 6.861727 4.435751 19 C 6.848963 5.214982 5.202587 14.223820 3.864203 20 C 6.830071 4.713901 5.236736 13.572992 3.841963 21 C 6.059122 2.196953 1.323571 12.313924 3.594822 22 C 2.313956 6.459940 7.932467 7.769751 4.805008 23 C 7.391140 5.364101 5.450268 14.493710 4.329297 24 C 2.453198 6.714640 8.615696 5.392295 5.549453 25 C 6.402999 1.322769 1.352565 11.777844 4.116796 26 C 3.743546 7.843928 9.629513 4.830628 6.819660 27 C 2.828235 6.591487 8.674759 4.831245 5.636134 28 C 4.877460 8.717859 10.572025 3.509214 7.924393 29 C 4.213331 7.605326 9.706611 3.509482 6.927541 30 C 5.069923 8.615113 10.611724 2.590980 7.976002 31 C 6.464219 9.753344 11.757129 1.162659 9.295205 32 H 3.327771 4.959248 6.082553 10.933729 2.142271 33 H 2.972961 2.730923 4.162127 9.479955 2.159790 34 H 4.067550 3.300840 3.916569 11.131456 2.193583 35 H 2.788825 5.287307 7.161560 9.302539 2.828770 36 H 4.057118 5.499136 6.959137 11.051054 2.764467 37 H 3.250574 6.381104 7.969265 10.119880 3.498861 38 H 3.788705 1.921182 4.050943 9.738576 1.932031 39 H 5.268542 3.538223 4.939742 11.520042 2.709102 40 H 7.580957 6.051514 5.757686 15.062961 4.726879 41 H 7.571710 5.289682 5.822833 13.981968 4.712019 42 H 6.410204 3.226026 2.152633 12.918260 4.004051 43 H 3.358003 7.318810 8.674657 7.741324 5.824178 44 H 7.105764 2.102383 2.149514 11.943511 4.950606 45 H 4.108440 8.208541 9.829334 5.631449 7.095599 46 H 2.446333 5.907657 8.069434 5.650479 4.877498 47 H 5.844273 9.638221 11.411344 3.492060 8.893962 48 H 4.841987 7.789171 9.953643 3.492751 7.268758 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523977 2.526596 0.000000 14 C 1.529563 3.901735 3.066678 0.000000 15 C 1.504671 2.906098 3.870915 2.485992 0.000000 16 C 3.155123 3.098675 1.395172 3.813607 4.486534 17 C 3.570324 3.635422 1.396258 3.628593 4.915796 18 C 3.672369 4.449755 5.905520 4.275574 2.218702 19 C 4.435458 4.400198 2.450309 4.832902 5.824540 20 C 4.744227 4.800173 2.441079 4.681954 6.168686 21 C 4.896074 2.530906 3.609255 6.110983 5.431322 22 C 3.910869 4.571899 6.187053 4.756879 2.436332 23 C 5.069545 5.082686 2.795985 5.174679 6.526002 24 C 4.938420 5.578833 7.044905 5.325985 3.582464 25 C 5.634048 3.474952 4.213442 6.560418 6.142879 26 C 6.168991 6.680546 8.326500 6.619050 4.728365 27 C 5.218582 5.877747 7.077806 5.347033 4.120563 28 C 7.360383 7.819776 9.434161 7.689206 5.975579 29 C 6.580943 7.143484 8.347639 6.620768 5.505696 30 C 7.542189 8.027231 9.448600 7.694552 6.305294 31 C 8.916342 9.352529 10.749082 8.998890 7.715453 32 H 1.094343 2.812468 2.633329 2.149632 2.107390 33 H 2.798789 1.093064 3.463434 4.149378 2.579343 34 H 2.762725 1.089948 2.829992 4.230682 3.124390 35 H 2.165248 4.184887 3.537958 1.091002 2.743759 36 H 2.170608 4.234975 2.692153 1.092994 3.440907 37 H 2.162975 4.699319 4.008224 1.093023 2.718731 38 H 3.220036 2.409644 2.727077 3.781446 3.745962 39 H 3.761871 3.869264 2.130343 3.645690 4.943531 40 H 5.145140 5.084884 3.426299 5.607604 6.464637 41 H 5.628970 5.707771 3.426356 5.390952 7.026906 42 H 5.086320 2.870353 3.919104 6.387110 5.615771 43 H 4.944826 5.449415 7.188713 5.797015 3.496177 44 H 6.481075 4.457951 5.010559 7.275156 6.979251 45 H 6.356976 6.822658 8.582436 6.942802 4.859617 46 H 4.565038 5.317411 6.248094 4.563323 3.713118 47 H 8.300169 8.702789 10.410586 8.673588 6.872191 48 H 7.043785 7.601402 8.608271 6.936062 6.136452 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640090 6.814341 0.000000 19 C 1.384615 2.782718 7.998671 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744988 4.286236 6.826305 4.501583 4.967778 22 C 6.654365 7.289133 1.372954 8.007446 8.555813 23 C 2.367544 2.385241 8.645045 1.386527 1.385664 24 C 7.917044 7.797105 1.469654 9.266951 9.165018 25 C 4.877278 4.314792 7.252531 5.542633 5.040540 26 C 9.117323 9.143920 2.509722 10.483680 10.510539 27 C 8.133423 7.594785 2.481072 9.430608 8.962090 28 C 10.316501 10.141557 3.778462 11.674497 11.520283 29 C 9.454445 8.763546 3.760529 10.734655 10.120432 30 C 10.473103 9.976429 4.270775 11.793966 11.348636 31 C 11.819665 11.195316 5.699077 13.125827 12.557450 32 H 2.736677 3.856080 4.305599 3.967528 4.822794 33 H 4.135606 4.487380 3.628635 5.466149 5.742829 34 H 2.891524 4.123828 4.787093 4.167586 5.117534 35 H 4.548211 3.839405 4.089517 5.566462 4.988518 36 H 3.347269 3.002401 5.342218 4.128827 3.842416 37 H 4.527536 4.630489 4.294482 5.489165 5.574009 38 H 4.015343 2.893807 4.928731 5.069054 4.213439 39 H 3.351904 1.084164 6.606269 3.866821 2.148143 40 H 2.152417 3.866103 8.650492 1.083440 3.410881 41 H 3.842238 2.165457 8.917644 3.400447 1.084121 42 H 3.676442 4.781571 7.099551 4.361395 5.342848 43 H 7.572928 8.328517 2.219766 8.915311 9.581920 44 H 5.763152 4.862634 7.956969 6.323506 5.493195 45 H 9.229511 9.525890 2.744183 10.600626 10.868636 46 H 7.383954 6.649348 2.668702 8.633513 8.001695 47 H 11.240646 11.164997 4.653936 12.608538 12.543496 48 H 9.803716 8.856519 4.628108 11.027635 10.178106 21 22 23 24 25 21 C 0.000000 22 C 6.865961 0.000000 23 C 5.039462 8.844955 0.000000 24 C 7.829042 2.537098 9.800636 0.000000 25 C 2.089242 7.654399 5.589861 7.956769 0.000000 26 C 8.833085 3.023291 11.093469 1.402923 9.031407 27 C 8.045933 3.775602 9.771843 1.402355 7.827521 28 C 9.883751 4.406695 12.200164 2.424385 9.869854 29 C 9.184274 4.956926 11.006475 2.425259 8.776508 30 C 10.047789 5.215309 12.165939 2.801316 9.757734 31 C 11.279729 6.619983 13.437230 4.229636 10.841340 32 H 4.931867 4.210358 4.841048 5.685564 6.023748 33 H 3.201143 3.814237 6.125417 4.662397 3.870490 34 H 2.644258 4.596325 5.107548 6.056744 4.134341 35 H 6.394957 4.866515 5.723448 4.890024 6.515562 36 H 6.130146 5.780545 4.312247 6.390223 6.560706 37 H 6.992253 4.638561 5.929337 5.349369 7.579657 38 H 3.676304 5.656453 5.115919 5.626772 3.139003 39 H 4.673867 7.271877 3.372240 7.419846 4.259033 40 H 5.013027 8.508888 2.162160 9.982420 6.291586 41 H 5.752833 9.428316 2.144633 9.837038 5.505674 42 H 1.081205 6.933261 5.137436 8.216978 3.149026 43 H 7.602618 1.080620 9.816348 2.947140 8.460805 44 H 3.135009 8.473688 6.176478 8.520982 1.081465 45 H 8.945375 2.725226 11.329831 2.165018 9.368878 46 H 7.481364 4.041490 8.876041 2.146418 7.163683 47 H 10.712478 5.065770 13.185258 3.407462 10.756778 48 H 9.543948 5.899328 11.167100 3.408624 8.918047 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136968 8.074132 7.515916 8.388941 33 H 5.702750 5.024030 6.817085 6.258404 7.061831 34 H 7.053657 6.554459 8.282887 7.860935 8.644950 35 H 6.244513 4.653877 7.180333 5.842992 7.012774 36 H 7.699229 6.337734 8.754296 7.578842 8.706189 37 H 6.537074 5.503294 7.625870 6.756683 7.725867 38 H 6.923128 5.326022 7.787056 6.401895 7.563909 39 H 8.796034 7.039250 9.685841 8.115634 9.387411 40 H 11.140793 10.253505 12.380330 11.584998 12.589023 41 H 11.208831 9.502366 12.145378 10.582914 11.865031 42 H 9.154334 8.590666 10.284751 9.784757 10.576987 43 H 2.914554 4.322615 4.250996 5.322137 5.296572 44 H 9.593310 8.244796 10.320357 9.074337 10.085625 45 H 1.084897 3.404082 2.129727 3.873926 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788793 0.000000 33 H 8.382084 3.255954 0.000000 34 H 10.009116 2.600691 1.779371 0.000000 35 H 8.253025 3.058783 4.262100 4.741864 0.000000 36 H 9.983781 2.497252 4.715038 4.522359 1.776205 37 H 9.032161 2.474152 4.856144 4.871244 1.774242 38 H 8.734658 4.031690 2.595468 3.460911 3.485381 39 H 10.537652 4.316174 4.524802 4.583229 3.536804 40 H 13.947553 4.492458 6.144168 4.647958 6.436758 41 H 13.010804 5.802735 6.595947 6.117765 5.550451 42 H 11.854797 4.892615 3.584329 2.543418 6.828022 43 H 6.630574 5.142606 4.653948 5.377111 5.922960 44 H 11.073420 6.955246 4.764854 5.186555 7.110682 45 H 4.579426 6.841236 5.857474 7.035017 6.727626 46 H 4.595302 5.568494 4.590269 6.085055 3.764342 47 H 2.674648 8.952500 7.679114 9.101290 8.210241 48 H 2.674653 8.044134 6.782678 8.410950 6.042514 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982832 4.816681 0.000000 39 H 3.161986 4.703495 2.407628 0.000000 40 H 4.931704 6.133610 6.047654 4.950171 0.000000 41 H 4.514285 6.281913 4.762547 2.499038 4.299194 42 H 6.394118 7.165868 4.506810 5.344451 4.652662 43 H 6.815845 5.598887 6.651049 8.332537 9.348742 44 H 7.244163 8.325835 3.662559 4.640787 7.107328 45 H 8.026566 6.781314 7.418303 9.290103 11.169107 46 H 5.484930 4.852653 4.466939 6.038882 9.507903 47 H 9.749727 8.557215 8.798557 10.735897 13.276565 48 H 7.810201 7.145048 6.522534 8.103628 11.935234 41 42 43 44 45 41 H 0.000000 42 H 6.217610 0.000000 43 H 10.473555 7.597277 0.000000 44 H 5.767597 4.166306 9.282390 0.000000 45 H 11.639655 9.144807 2.246477 10.012204 0.000000 46 H 8.494081 8.085851 4.795918 7.557714 4.296969 47 H 13.190946 11.066835 4.697748 11.212802 2.451858 48 H 10.535558 10.230553 6.345083 9.101912 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760243 0.0623319 0.0596373 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4202299395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2818 2486. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2407 765. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000595 -0.000002878 -0.000001959 2 9 0.000000351 -0.000002197 -0.000000711 3 9 -0.000000150 0.000001163 -0.000000204 4 8 -0.000000119 0.000001405 0.000000496 5 7 0.000000147 -0.000000854 0.000002485 6 7 0.000000126 -0.000000148 -0.000001318 7 7 -0.000000397 0.000000367 0.000003524 8 7 -0.000000227 -0.000000928 0.000004717 9 7 -0.000000341 0.000002470 0.000000028 10 6 -0.000000014 -0.000000076 0.000000171 11 6 0.000000067 -0.000000247 -0.000001633 12 6 0.000000028 -0.000001401 0.000001232 13 6 0.000000094 0.000000327 0.000000152 14 6 0.000000019 0.000001026 -0.000002583 15 6 0.000000172 -0.000000994 -0.000001485 16 6 0.000000040 -0.000000868 -0.000000291 17 6 -0.000000282 0.000001788 0.000000191 18 6 0.000000267 -0.000001072 -0.000001157 19 6 -0.000000072 -0.000000530 -0.000000686 20 6 -0.000000405 0.000002025 0.000000278 21 6 -0.000000010 -0.000002011 0.000003709 22 6 0.000000299 -0.000002588 -0.000001764 23 6 0.000000114 0.000000893 0.000000073 24 6 -0.000000016 -0.000000355 -0.000001066 25 6 -0.000000098 -0.000000054 0.000004701 26 6 0.000000313 -0.000001110 -0.000001200 27 6 -0.000000101 0.000001257 -0.000000732 28 6 0.000000099 -0.000000404 -0.000001041 29 6 -0.000000078 0.000001999 -0.000000428 30 6 -0.000000101 0.000001119 -0.000000389 31 6 -0.000000191 0.000001882 -0.000000356 32 1 0.000000236 -0.000001315 -0.000001967 33 1 0.000000064 -0.000001393 0.000001318 34 1 0.000000222 -0.000002384 0.000000875 35 1 -0.000000089 0.000001919 -0.000002275 36 1 -0.000000041 0.000001411 -0.000002705 37 1 0.000000160 0.000000661 -0.000003806 38 1 -0.000000254 0.000001425 0.000001647 39 1 -0.000000363 0.000002653 0.000000562 40 1 0.000000283 -0.000001461 -0.000000746 41 1 -0.000000372 0.000003198 0.000000517 42 1 0.000000127 -0.000002913 0.000003273 43 1 0.000000430 -0.000003481 -0.000001867 44 1 -0.000000481 0.000001021 0.000005642 45 1 0.000000449 -0.000002326 -0.000001461 46 1 -0.000000236 0.000001877 -0.000000631 47 1 0.000000137 -0.000001076 -0.000000996 48 1 -0.000000398 0.000003179 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 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 0.000000215 RMS 0.000000058 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 88 DE= 2.27D-12 DEPred=-3.77D-12 R=-6.04D-01 Trust test=-6.04D-01 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00173 0.00259 0.00385 0.00467 Eigenvalues --- 0.00569 0.00994 0.01234 0.01425 0.01524 Eigenvalues --- 0.01812 0.01928 0.01953 0.02066 0.02074 Eigenvalues --- 0.02137 0.02156 0.02166 0.02171 0.02200 Eigenvalues --- 0.02205 0.02210 0.02221 0.02237 0.02239 Eigenvalues --- 0.02252 0.02269 0.02277 0.02296 0.02486 Eigenvalues --- 0.02524 0.02766 0.02883 0.03897 0.04748 Eigenvalues --- 0.04897 0.04972 0.05542 0.05605 0.05701 Eigenvalues --- 0.05774 0.05939 0.06427 0.06735 0.07216 Eigenvalues --- 0.07616 0.08195 0.08958 0.09323 0.12246 Eigenvalues --- 0.13526 0.14240 0.15107 0.15949 0.15989 Eigenvalues --- 0.15998 0.16005 0.16009 0.16013 0.16029 Eigenvalues --- 0.16049 0.16136 0.16600 0.16759 0.17219 Eigenvalues --- 0.17983 0.18715 0.19180 0.21210 0.21947 Eigenvalues --- 0.22526 0.22790 0.23261 0.23713 0.24193 Eigenvalues --- 0.24345 0.24591 0.24844 0.24995 0.25086 Eigenvalues --- 0.25289 0.25842 0.25929 0.26703 0.27806 Eigenvalues --- 0.28258 0.28966 0.29373 0.30978 0.31839 Eigenvalues --- 0.32377 0.32900 0.33875 0.34448 0.34491 Eigenvalues --- 0.34551 0.34603 0.34782 0.35127 0.35256 Eigenvalues --- 0.35408 0.35450 0.35467 0.35527 0.35591 Eigenvalues --- 0.35632 0.35734 0.35913 0.36146 0.36253 Eigenvalues --- 0.37287 0.41215 0.42134 0.42699 0.42942 Eigenvalues --- 0.43263 0.44197 0.45352 0.46341 0.46398 Eigenvalues --- 0.46733 0.46917 0.47610 0.47712 0.48086 Eigenvalues --- 0.48898 0.49686 0.50454 0.52356 0.53416 Eigenvalues --- 0.53635 0.55566 0.56723 0.57742 0.61430 Eigenvalues --- 0.62723 0.66560 1.26733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.40954111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04956 0.95044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 -0.00000 0.00000 2.65393 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 -0.00000 0.00000 -0.00000 2.55028 R8 2.73656 0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 -0.00000 0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 -0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 R36 2.61853 -0.00000 -0.00000 0.00000 0.00000 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 2.04207 -0.00000 -0.00000 0.00000 0.00000 2.04207 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 -0.00000 0.00000 -0.00000 0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69913 -0.00000 0.00000 -0.00000 0.00000 2.69913 A1 1.56373 0.00000 0.00000 -0.00000 0.00000 1.56373 A2 1.86931 0.00000 -0.00000 0.00000 0.00000 1.86931 A3 2.09774 -0.00000 0.00000 -0.00000 0.00000 2.09774 A4 1.91096 0.00000 0.00000 0.00000 0.00000 1.91096 A5 2.27378 -0.00000 -0.00000 0.00000 -0.00000 2.27378 A6 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A7 1.79351 0.00000 0.00000 0.00000 0.00000 1.79351 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 1.90864 -0.00000 -0.00000 0.00000 -0.00000 1.90864 A14 1.92468 -0.00000 0.00000 -0.00000 0.00000 1.92468 A15 1.94170 -0.00000 0.00000 -0.00000 0.00000 1.94170 A16 1.96967 0.00000 0.00000 -0.00000 0.00000 1.96967 A17 1.85529 0.00000 -0.00000 0.00000 0.00000 1.85529 A18 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A19 1.90047 -0.00000 -0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 -0.00000 0.00000 -0.00000 1.87278 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 0.00000 0.00000 -0.00000 0.00000 1.89321 A23 1.87753 0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 0.00000 -0.00000 0.00000 -0.00000 1.89622 A25 1.94583 0.00000 0.00000 -0.00000 0.00000 1.94583 A26 1.90580 -0.00000 0.00000 -0.00000 0.00000 1.90580 A27 2.14683 -0.00000 -0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 0.00000 0.00000 0.00000 0.00000 2.10647 A29 2.02988 -0.00000 -0.00000 0.00000 -0.00000 2.02988 A30 1.92527 0.00000 -0.00000 0.00000 0.00000 1.92527 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92005 0.00000 0.00000 0.00000 0.00000 1.92005 A33 1.89954 -0.00000 -0.00000 0.00000 -0.00000 1.89954 A34 1.89642 -0.00000 0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 -0.00000 -0.00000 -0.00000 -0.00000 1.89118 A36 1.98258 -0.00000 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3.14041 -0.00000 -0.00000 0.00000 -0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14097 0.00000 -0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 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=-1.606125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701738 2.561323 2 9 0 -3.564251 -1.135674 1.728416 3 9 0 -6.998792 -1.092820 -1.443583 4 8 0 -0.864749 0.296296 -1.249946 5 7 0 -2.135538 2.031955 0.742254 6 7 0 1.550929 -1.020037 0.227143 7 7 0 -1.833476 2.739990 -0.366230 8 7 0 -3.515278 3.729873 0.759075 9 7 0 8.659209 0.911918 -1.677974 10 6 0 -1.554883 -0.207046 -0.135178 11 6 0 -0.884125 -1.560252 0.255162 12 6 0 -1.433984 0.798784 1.032378 13 6 0 -3.029924 -0.450647 -0.476128 14 6 0 -0.801600 -2.504692 -0.945165 15 6 0 0.479669 -1.381909 0.865322 16 6 0 -3.962320 -0.898768 0.459997 17 6 0 -3.507811 -0.232445 -1.769785 18 6 0 2.650900 -0.965745 1.052944 19 6 0 -5.297006 -1.122097 0.166918 20 6 0 -4.838934 -0.442693 -2.115117 21 6 0 -3.139782 2.632595 1.396902 22 6 0 2.402113 -1.304589 2.359960 23 6 0 -5.712457 -0.884509 -1.134392 24 6 0 3.947701 -0.566699 0.488185 25 6 0 -2.690758 3.745948 -0.312998 26 6 0 5.110922 -0.519162 1.271033 27 6 0 4.033293 -0.222398 -0.868550 28 6 0 6.322949 -0.139941 0.719955 29 6 0 5.240464 0.158347 -1.431439 30 6 0 6.394720 0.201790 -0.638269 31 6 0 7.643035 0.593277 -1.211459 32 1 0 -1.525459 -2.012161 1.018086 33 1 0 -0.376796 1.029785 1.186582 34 1 0 -1.850146 0.392412 1.954147 35 1 0 -0.146592 -2.087116 -1.711246 36 1 0 -1.792573 -2.665224 -1.377413 37 1 0 -0.401438 -3.472639 -0.632674 38 1 0 -1.066352 1.250187 -1.305884 39 1 0 -2.801642 0.105047 -2.520010 40 1 0 -5.984062 -1.468865 0.929511 41 1 0 -5.197491 -0.270187 -3.123580 42 1 0 -3.552495 2.246621 2.318692 43 1 0 3.084735 -1.344327 3.196732 44 1 0 -2.712126 4.513934 -1.074121 45 1 0 5.076425 -0.781542 2.323159 46 1 0 3.134896 -0.257863 -1.474231 47 1 0 7.216269 -0.107062 1.334349 48 1 0 5.295639 0.422905 -2.482078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430785 0.000000 3 F 8.744295 4.675413 0.000000 4 O 4.596430 4.267140 6.292346 0.000000 5 N 5.057579 3.612148 6.180077 2.931941 0.000000 6 N 2.560016 5.332191 8.711737 3.122503 4.813526 7 N 5.914120 4.733275 6.521627 2.773270 1.349552 8 N 7.137785 4.961408 6.343890 4.780264 2.187897 9 N 9.346088 12.853369 15.787555 9.553427 11.119286 10 C 3.849719 2.893595 5.668569 1.404402 2.473899 11 C 2.830306 3.087688 6.363441 2.390082 3.835002 12 C 3.655485 2.960512 6.377745 2.405311 1.448123 13 C 5.008341 2.369552 4.135248 2.417581 2.906492 14 C 3.917834 4.080991 6.375500 2.818229 5.020751 15 C 1.747025 4.142324 7.832113 3.016321 4.302199 16 C 5.222229 1.350359 3.589072 3.734571 3.464959 17 C 6.249091 3.613366 3.610209 2.745100 3.649792 18 C 2.535378 6.254058 9.968218 4.388148 5.656211 19 C 6.530111 2.332573 2.343213 4.864590 4.502659 20 C 7.395733 4.108258 2.353425 4.133857 4.647236 21 C 5.939459 3.806564 6.069517 4.199984 1.340835 22 C 1.710515 6.002073 10.143412 5.125099 5.860014 23 C 7.489787 3.587972 1.339272 4.990784 4.982160 24 C 3.975909 7.634876 11.128084 5.188983 6.619921 25 C 7.055619 5.362890 6.576553 4.014010 2.087965 26 C 4.698509 8.709071 12.423502 6.536739 7.700584 27 C 4.972800 8.080903 11.081300 4.940175 6.762490 28 C 6.072992 9.988253 13.529881 7.465509 8.732905 29 C 6.289769 9.443631 12.303046 6.109468 7.914591 30 C 6.761450 10.323328 13.480012 7.285806 8.832929 31 C 8.185782 11.714751 14.740418 8.513053 10.075082 32 H 2.767356 2.330122 6.071439 3.302950 4.099165 33 H 3.259155 3.891358 7.434653 2.590902 2.072425 34 H 3.393797 2.307414 6.345002 3.353573 2.058697 35 H 4.382723 4.941347 6.929136 2.531640 5.190599 36 H 4.786390 3.889028 5.438893 3.106075 5.164698 37 H 3.829469 4.586887 7.060184 3.847148 5.932797 38 H 5.193300 4.597695 6.379850 0.976566 2.439096 39 H 6.457758 4.491111 4.495514 2.324047 3.846952 40 H 6.933421 2.569971 2.608191 5.837224 5.205953 41 H 8.351461 5.192148 2.596884 4.754372 5.442434 42 H 5.845066 3.433436 6.097831 4.874722 2.130494 43 H 2.445364 6.812379 11.102851 6.169523 6.683935 44 H 7.990076 6.363835 7.067369 4.607840 3.129200 45 H 4.429051 8.668357 12.652909 7.016150 7.901103 46 H 4.904638 7.477037 10.168075 4.044077 6.159022 47 H 6.771536 10.836649 14.517459 8.493771 9.611569 48 H 7.113905 9.932526 12.430967 6.283675 8.258798 6 7 8 9 10 6 N 0.000000 7 N 5.093534 0.000000 8 N 6.964988 2.252696 0.000000 9 N 7.608519 10.731214 12.731780 0.000000 10 C 3.230835 2.969178 4.488003 10.390378 0.000000 11 C 2.494415 4.447412 5.929782 10.046086 1.559951 12 C 3.586952 2.425691 3.605241 10.451380 1.545800 13 C 4.669369 3.409359 4.386120 11.829490 1.533406 14 C 3.018758 5.376488 7.009871 10.085491 2.550037 15 C 1.298392 4.884405 6.488545 8.867630 2.553567 16 C 5.519496 4.295950 4.659787 12.928746 2.574580 17 C 5.495350 3.689002 4.700548 12.221062 2.546863 18 C 1.376529 5.988001 7.756091 6.861727 4.435749 19 C 6.848960 5.214979 5.202578 14.223810 3.864203 20 C 6.830070 4.713900 5.236731 13.572985 3.841963 21 C 6.059111 2.196953 1.323571 12.313885 3.594821 22 C 2.313956 6.459949 7.932475 7.769753 4.805011 23 C 7.391138 5.364099 5.450260 14.493702 4.329297 24 C 2.453197 6.714628 8.615682 5.392295 5.549447 25 C 6.402990 1.322769 1.352565 11.777803 4.116794 26 C 3.743546 7.843938 9.629524 4.830628 6.819663 27 C 2.828234 6.591437 8.674707 4.831245 5.636114 28 C 4.877459 8.717859 10.572025 3.509213 7.924392 29 C 4.213330 7.605272 9.706553 3.509482 6.927520 30 C 5.069922 8.615084 10.611692 2.590980 7.975991 31 C 6.464218 9.753309 11.757091 1.162659 9.295192 32 H 3.327772 4.959248 6.082551 10.933729 2.142271 33 H 2.972948 2.730923 4.162128 9.479923 2.159790 34 H 4.067538 3.300840 3.916569 11.131429 2.193584 35 H 2.788832 5.287305 7.161557 9.302550 2.828769 36 H 4.057123 5.499136 6.959135 11.051064 2.764468 37 H 3.250581 6.381103 7.969262 10.119896 3.498861 38 H 3.788701 1.921182 4.050943 9.738553 1.932031 39 H 5.268543 3.538226 4.939741 11.520033 2.709102 40 H 7.580954 6.051510 5.757675 15.062951 4.726879 41 H 7.571710 5.289683 5.822828 13.981962 4.712019 42 H 6.410193 3.226026 2.152633 12.918222 4.004050 43 H 3.358003 7.318820 8.674667 7.741327 5.824181 44 H 7.105756 2.102383 2.149514 11.943467 4.950604 45 H 4.108441 8.208576 9.829374 5.631448 7.095612 46 H 2.446331 5.907581 8.069357 5.650480 4.877466 47 H 5.844272 9.638234 11.411360 3.492060 8.893965 48 H 4.841985 7.789093 9.953561 3.492752 7.268729 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526596 0.000000 14 C 1.529563 3.901735 3.066679 0.000000 15 C 1.504671 2.906097 3.870914 2.485992 0.000000 16 C 3.155123 3.098674 1.395172 3.813610 4.486533 17 C 3.570323 3.635423 1.396258 3.628593 4.915796 18 C 3.672370 4.449749 5.905518 4.275577 2.218702 19 C 4.435458 4.400198 2.450309 4.832905 5.824538 20 C 4.744226 4.800174 2.441079 4.681954 6.168686 21 C 4.896072 2.530906 3.609251 6.110981 5.431320 22 C 3.910869 4.571903 6.187054 4.756877 2.436332 23 C 5.069544 5.082686 2.795985 5.174681 6.526001 24 C 4.938420 5.578820 7.044900 5.325990 3.582464 25 C 5.634047 3.474952 4.213438 6.560416 6.142879 26 C 6.168991 6.680549 8.326502 6.619047 4.728365 27 C 5.218581 5.877709 7.077791 5.347049 4.120562 28 C 7.360383 7.819772 9.434160 7.689205 5.975579 29 C 6.580941 7.143445 8.347622 6.620783 5.505694 30 C 7.542187 8.027208 9.448591 7.694560 6.305293 31 C 8.916340 9.352503 10.749071 8.998899 7.715452 32 H 1.094343 2.812469 2.633327 2.149631 2.107390 33 H 2.798789 1.093064 3.463434 4.149377 2.579343 34 H 2.762724 1.089948 2.829993 4.230682 3.124387 35 H 2.165248 4.184886 3.537958 1.091002 2.743761 36 H 2.170609 4.234976 2.692155 1.092994 3.440907 37 H 2.162975 4.699319 4.008226 1.093024 2.718730 38 H 3.220037 2.409644 2.727076 3.781445 3.745964 39 H 3.761871 3.869266 2.130343 3.645688 4.943533 40 H 5.145139 5.084882 3.426299 5.607607 6.464635 41 H 5.628969 5.707772 3.426356 5.390952 7.026906 42 H 5.086318 2.870353 3.919101 6.387109 5.615769 43 H 4.944826 5.449420 7.188714 5.797012 3.496177 44 H 6.481074 4.457951 5.010555 7.275153 6.979252 45 H 6.356977 6.822681 8.582446 6.942792 4.859619 46 H 4.565036 5.317355 6.248070 4.563349 3.713115 47 H 8.300169 8.702795 10.410589 8.673583 6.872191 48 H 7.043783 7.601350 8.608247 6.936083 6.136450 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640086 6.814342 0.000000 19 C 1.384615 2.782718 7.998669 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744981 4.286234 6.826299 4.501576 4.967775 22 C 6.654363 7.289135 1.372954 8.007444 8.555814 23 C 2.367544 2.385241 8.645044 1.386527 1.385664 24 C 7.917038 7.797103 1.469654 9.266946 9.165016 25 C 4.877272 4.314790 7.252528 5.542627 5.040536 26 C 9.117324 9.143924 2.509722 10.483681 10.510543 27 C 8.133409 7.594773 2.481072 9.430596 8.962080 28 C 10.316499 10.141558 3.778462 11.674495 11.520284 29 C 9.454430 8.763532 3.760529 10.734642 10.120421 30 C 10.473093 9.976422 4.270775 11.793958 11.348631 31 C 11.819654 11.195307 5.699077 13.125818 12.557444 32 H 2.736676 3.856078 4.305599 3.967526 4.822791 33 H 4.135605 4.487381 3.628628 5.466149 5.742829 34 H 2.891524 4.123829 4.787084 4.167586 5.117535 35 H 4.548213 3.839404 4.089521 5.566464 4.988519 36 H 3.347274 3.002401 5.342220 4.128832 3.842417 37 H 4.527540 4.630489 4.294484 5.489169 5.574010 38 H 4.015342 2.893807 4.928731 5.069054 4.213440 39 H 3.351904 1.084164 6.606271 3.866821 2.148142 40 H 2.152417 3.866103 8.650488 1.083440 3.410881 41 H 3.842238 2.165457 8.917645 3.400447 1.084121 42 H 3.676435 4.781569 7.099544 4.361389 5.342845 43 H 7.572926 8.328519 2.219766 8.915309 9.581921 44 H 5.763146 4.862631 7.956968 6.323499 5.493190 45 H 9.229519 9.525902 2.744184 10.600633 10.868646 46 H 7.383933 6.649328 2.668701 8.633496 8.001679 47 H 11.240647 11.165002 4.653936 12.608539 12.543501 48 H 9.803694 8.856499 4.628107 11.027617 10.178089 21 22 23 24 25 21 C 0.000000 22 C 6.865966 0.000000 23 C 5.039457 8.844954 0.000000 24 C 7.829027 2.537098 9.800634 0.000000 25 C 2.089243 7.654408 5.589855 7.956756 0.000000 26 C 8.833093 3.023294 11.093471 1.402923 9.031419 27 C 8.045885 3.775602 9.771833 1.402355 7.827469 28 C 9.883749 4.406697 12.200164 2.424385 9.869855 29 C 9.184222 4.956927 11.006464 2.425259 8.776450 30 C 10.047759 5.215311 12.165933 2.801316 9.757703 31 C 11.279694 6.619985 13.437223 4.229636 10.841303 32 H 4.931865 4.210357 4.841045 5.685564 6.023747 33 H 3.201144 3.814243 6.125416 4.662381 3.870491 34 H 2.644258 4.596325 5.107548 6.056729 4.134341 35 H 6.394954 4.866515 5.723450 4.890031 6.515559 36 H 6.130145 5.780543 4.312250 6.390228 6.560704 37 H 6.992251 4.638556 5.929339 5.349376 7.579655 38 H 3.676304 5.656460 5.115919 5.626766 3.139003 39 H 4.673867 7.271881 3.372240 7.419846 4.259033 40 H 5.013019 8.508884 2.162161 9.982415 6.291578 41 H 5.752831 9.428318 2.144633 9.837037 5.505671 42 H 1.081205 6.933264 5.137431 8.216962 3.149026 43 H 7.602625 1.080620 9.816346 2.947142 8.460817 44 H 3.135009 8.473698 6.176472 8.520970 1.081465 45 H 8.945409 2.725230 11.329838 2.165018 9.368918 46 H 7.481292 4.041489 8.876026 2.146418 7.163603 47 H 10.712490 5.065773 13.185260 3.407462 10.756795 48 H 9.543874 5.899328 11.167084 3.408624 8.917963 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787951 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136968 8.074132 7.515916 8.388941 33 H 5.702755 5.023984 6.817080 6.258358 7.061804 34 H 7.053657 6.554423 8.282881 7.860898 8.644927 35 H 6.244511 4.653896 7.180334 5.843010 7.012783 36 H 7.699227 6.337748 8.754296 7.578857 8.706197 37 H 6.537066 5.503321 7.625868 6.756710 7.725880 38 H 6.923136 5.325988 7.787057 6.401860 7.563891 39 H 8.796040 7.039239 9.685843 8.115620 9.387406 40 H 11.140792 10.253493 12.380326 11.584985 12.589014 41 H 11.208835 9.502358 12.145380 10.582905 11.865028 42 H 9.154340 8.590620 10.284748 9.784707 10.576958 43 H 2.914558 4.322616 4.251000 5.322139 5.296575 44 H 9.593325 8.244743 10.320361 9.074277 10.085594 45 H 1.084897 3.404082 2.129727 3.873926 3.387462 46 H 3.392555 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788793 0.000000 33 H 8.382054 3.255957 0.000000 34 H 10.009090 2.600693 1.779371 0.000000 35 H 8.253035 3.058782 4.262097 4.741863 0.000000 36 H 9.983790 2.497251 4.715039 4.522361 1.776205 37 H 9.032176 2.474153 4.856143 4.871244 1.774242 38 H 8.734636 4.031691 2.595467 3.460912 3.485380 39 H 10.537645 4.316172 4.524804 4.583231 3.536802 40 H 13.947543 4.492455 6.144166 4.647956 6.436761 41 H 13.010798 5.802731 6.595948 6.117767 5.550450 42 H 11.854763 4.892614 3.584331 2.543418 6.828019 43 H 6.630577 5.142605 4.653956 5.377111 5.922960 44 H 11.073381 6.955244 4.764855 5.186556 7.110679 45 H 4.579426 6.841236 5.857502 7.035035 6.727619 46 H 4.595302 5.568494 4.590201 6.085005 3.764374 47 H 2.674648 8.952500 7.679121 9.101292 8.210237 48 H 2.674653 8.044134 6.782617 8.410902 6.042538 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982833 4.816680 0.000000 39 H 3.161985 4.703493 2.407630 0.000000 40 H 4.931709 6.133614 6.047653 4.950171 0.000000 41 H 4.514285 6.281913 4.762548 2.499037 4.299195 42 H 6.394117 7.165867 4.506810 5.344451 4.652653 43 H 6.815842 5.598880 6.651058 8.332542 9.348737 44 H 7.244161 8.325833 3.662558 4.640787 7.107320 45 H 8.026557 6.781293 7.418328 9.290117 11.169111 46 H 5.484953 4.852696 4.466883 6.038861 9.507887 47 H 9.749722 8.557205 8.798567 10.735904 13.276564 48 H 7.810222 7.145085 6.522481 8.103606 11.935217 41 42 43 44 45 41 H 0.000000 42 H 6.217608 0.000000 43 H 10.473556 7.597281 0.000000 44 H 5.767594 4.166306 9.282403 0.000000 45 H 11.639665 9.144837 2.246483 10.012248 0.000000 46 H 8.494067 8.085784 4.795917 7.557632 4.296970 47 H 13.190951 11.066844 4.697752 11.212822 2.451857 48 H 10.535543 10.230484 6.345084 9.101822 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760242 0.0623321 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4209370811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1631 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3168. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2714 1894. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000486 -0.000002899 -0.000001957 2 9 0.000000303 -0.000002231 -0.000000665 3 9 -0.000000063 0.000001165 -0.000000161 4 8 -0.000000193 0.000001322 0.000000535 5 7 0.000000004 -0.000001011 0.000002718 6 7 0.000000138 -0.000000161 -0.000001328 7 7 -0.000000221 0.000000267 0.000003429 8 7 -0.000000181 -0.000001092 0.000004881 9 7 -0.000000288 0.000002474 -0.000000048 10 6 0.000000032 0.000000036 0.000000122 11 6 0.000000097 -0.000000374 -0.000001565 12 6 0.000000067 -0.000001285 0.000001271 13 6 -0.000000008 0.000000337 -0.000000037 14 6 0.000000053 0.000000978 -0.000002663 15 6 0.000000183 -0.000000979 -0.000001474 16 6 -0.000000013 -0.000000848 -0.000000367 17 6 -0.000000247 0.000001763 0.000000292 18 6 0.000000135 -0.000001079 -0.000001298 19 6 0.000000156 -0.000000559 -0.000000425 20 6 -0.000000300 0.000002056 0.000000293 21 6 -0.000000015 -0.000001839 0.000003562 22 6 0.000000411 -0.000002555 -0.000001690 23 6 -0.000000132 0.000000903 -0.000000166 24 6 0.000000120 -0.000000309 -0.000001055 25 6 -0.000000279 0.000000121 0.000004759 26 6 0.000000244 -0.000001129 -0.000001146 27 6 -0.000000102 0.000001262 -0.000000807 28 6 0.000000108 -0.000000425 -0.000000856 29 6 -0.000000231 0.000001950 -0.000000438 30 6 -0.000000108 0.000001148 -0.000000566 31 6 -0.000000207 0.000001871 -0.000000232 32 1 0.000000277 -0.000001273 -0.000001987 33 1 0.000000073 -0.000001398 0.000001324 34 1 0.000000252 -0.000002363 0.000000796 35 1 -0.000000092 0.000001927 -0.000002258 36 1 -0.000000008 0.000001436 -0.000002683 37 1 0.000000135 0.000000682 -0.000003794 38 1 -0.000000270 0.000001410 0.000001671 39 1 -0.000000340 0.000002664 0.000000602 40 1 0.000000217 -0.000001479 -0.000000765 41 1 -0.000000414 0.000003195 0.000000499 42 1 0.000000165 -0.000002893 0.000003156 43 1 0.000000500 -0.000003467 -0.000001864 44 1 -0.000000451 0.000001023 0.000005614 45 1 0.000000387 -0.000002317 -0.000001486 46 1 -0.000000186 0.000001863 -0.000000601 47 1 0.000000181 -0.000001055 -0.000000997 48 1 -0.000000374 0.000003166 -0.000000146 ------------------------------------------------------------------- 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 0.000000098 RMS 0.000000021 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 89 DE= -1.55D-11 DEPred=-1.61D-11 R= 9.63D-01 Trust test= 9.63D-01 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00196 0.00295 0.00363 0.00477 Eigenvalues --- 0.00568 0.01002 0.01244 0.01424 0.01522 Eigenvalues --- 0.01813 0.01929 0.01963 0.02067 0.02074 Eigenvalues --- 0.02137 0.02159 0.02166 0.02172 0.02200 Eigenvalues --- 0.02204 0.02210 0.02220 0.02239 0.02240 Eigenvalues --- 0.02253 0.02269 0.02277 0.02296 0.02486 Eigenvalues --- 0.02524 0.02765 0.02932 0.03902 0.04739 Eigenvalues --- 0.04852 0.04962 0.05532 0.05614 0.05702 Eigenvalues --- 0.05794 0.05922 0.06423 0.06758 0.07295 Eigenvalues --- 0.07633 0.08185 0.08982 0.09321 0.12306 Eigenvalues --- 0.13493 0.14692 0.15177 0.15934 0.15985 Eigenvalues --- 0.15999 0.16004 0.16009 0.16017 0.16030 Eigenvalues --- 0.16048 0.16131 0.16618 0.16819 0.17225 Eigenvalues --- 0.17949 0.18653 0.19963 0.21066 0.21956 Eigenvalues --- 0.22527 0.22831 0.23220 0.23713 0.24113 Eigenvalues --- 0.24373 0.24583 0.24850 0.24994 0.25057 Eigenvalues --- 0.25284 0.25852 0.25939 0.26696 0.27765 Eigenvalues --- 0.28288 0.28517 0.29380 0.30845 0.31856 Eigenvalues --- 0.32265 0.33001 0.33864 0.34449 0.34486 Eigenvalues --- 0.34556 0.34588 0.34796 0.35164 0.35306 Eigenvalues --- 0.35408 0.35444 0.35463 0.35524 0.35586 Eigenvalues --- 0.35614 0.35711 0.35914 0.36145 0.36249 Eigenvalues --- 0.37340 0.41247 0.42094 0.42740 0.42989 Eigenvalues --- 0.43236 0.44366 0.45346 0.46310 0.46367 Eigenvalues --- 0.46670 0.46884 0.47627 0.47709 0.48109 Eigenvalues --- 0.48922 0.49617 0.50524 0.52168 0.53394 Eigenvalues --- 0.53644 0.55397 0.56823 0.57883 0.61601 Eigenvalues --- 0.62787 0.66697 1.27035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.97953977D-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: 0.76641 0.23359 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 0.00000 -0.00000 0.00000 0.00000 2.65393 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 0.00000 -0.00000 2.73656 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 -0.00000 0.00000 0.00000 2.60126 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 -0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 -0.00000 0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 -0.00000 -0.00000 2.61654 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 0.000062 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.817485D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701766 2.561314 2 9 0 -3.564248 -1.135662 1.728421 3 9 0 -6.998800 -1.092807 -1.443565 4 8 0 -0.864751 0.296285 -1.249956 5 7 0 -2.135524 2.031953 0.742247 6 7 0 1.550926 -1.020042 0.227141 7 7 0 -1.833468 2.739983 -0.366242 8 7 0 -3.515257 3.729878 0.759073 9 7 0 8.659200 0.911950 -1.677959 10 6 0 -1.554882 -0.207052 -0.135184 11 6 0 -0.884128 -1.560259 0.255156 12 6 0 -1.433974 0.798780 1.032369 13 6 0 -3.029925 -0.450648 -0.476127 14 6 0 -0.801605 -2.504700 -0.945171 15 6 0 0.479666 -1.381921 0.865317 16 6 0 -3.962320 -0.898761 0.460003 17 6 0 -3.507816 -0.232449 -1.769784 18 6 0 2.650897 -0.965755 1.052942 19 6 0 -5.297008 -1.122085 0.166930 20 6 0 -4.838941 -0.442693 -2.115110 21 6 0 -3.139760 2.632600 1.396901 22 6 0 2.402111 -1.304613 2.359955 23 6 0 -5.712463 -0.884500 -1.134381 24 6 0 3.947697 -0.566701 0.488187 25 6 0 -2.690746 3.745945 -0.313007 26 6 0 5.110915 -0.519153 1.271039 27 6 0 4.033291 -0.222401 -0.868549 28 6 0 6.322941 -0.139923 0.719964 29 6 0 5.240460 0.158352 -1.431434 30 6 0 6.394714 0.201806 -0.638260 31 6 0 7.643027 0.593302 -1.211447 32 1 0 -1.525464 -2.012166 1.018080 33 1 0 -0.376783 1.029778 1.186567 34 1 0 -1.850132 0.392412 1.954142 35 1 0 -0.146594 -2.087126 -1.711251 36 1 0 -1.792578 -2.665227 -1.377421 37 1 0 -0.401448 -3.472648 -0.632680 38 1 0 -1.066353 1.250177 -1.305896 39 1 0 -2.801648 0.105035 -2.520013 40 1 0 -5.984064 -1.468846 0.929526 41 1 0 -5.197500 -0.270190 -3.123573 42 1 0 -3.552467 2.246631 2.318696 43 1 0 3.084733 -1.344359 3.196726 44 1 0 -2.712117 4.513929 -1.074132 45 1 0 5.076417 -0.781529 2.323166 46 1 0 3.134896 -0.257874 -1.474232 47 1 0 7.216259 -0.107035 1.334361 48 1 0 5.295637 0.422909 -2.482074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430783 0.000000 3 F 8.744291 4.675412 0.000000 4 O 4.596439 4.267140 6.292346 0.000000 5 N 5.057589 3.612144 6.180077 2.931941 0.000000 6 N 2.560016 5.332187 8.711737 3.122503 4.813515 7 N 5.914133 4.733269 6.521622 2.773269 1.349552 8 N 7.137795 4.961403 6.343893 4.780265 2.187897 9 N 9.346089 12.853358 15.787557 9.553422 11.119256 10 C 3.849725 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835002 12 C 3.655494 2.960511 6.377746 2.405311 1.448123 13 C 5.008342 2.369553 4.135248 2.417581 2.906493 14 C 3.917829 4.080999 6.375505 2.818226 5.020751 15 C 1.747025 4.142322 7.832112 3.016325 4.302198 16 C 5.222227 1.350359 3.589072 3.734571 3.464957 17 C 6.249092 3.613366 3.610208 2.745100 3.649795 18 C 2.535378 6.254052 9.968217 4.388151 5.656202 19 C 6.530108 2.332573 2.343213 4.864590 4.502658 20 C 7.395732 4.108258 2.353425 4.133856 4.647239 21 C 5.939466 3.806560 6.069522 4.199986 1.340835 22 C 1.710515 6.002068 10.143409 5.125107 5.860016 23 C 7.489785 3.587972 1.339272 4.990783 4.982160 24 C 3.975909 7.634869 11.128084 5.188983 6.619904 25 C 7.055631 5.362884 6.576550 4.014011 2.087965 26 C 4.698510 8.709061 12.423500 6.536738 7.700561 27 C 4.972800 8.080897 11.081303 4.940174 6.762474 28 C 6.072993 9.988242 13.529879 7.465506 8.732879 29 C 6.289769 9.443624 12.303050 6.109465 7.914570 30 C 6.761451 10.323319 13.480013 7.285803 8.832904 31 C 8.185782 11.714741 14.740419 8.513049 10.075053 32 H 2.767354 2.330125 6.071436 3.302950 4.099166 33 H 3.259170 3.891358 7.434653 2.590901 2.072425 34 H 3.393802 2.307413 6.345004 3.353574 2.058697 35 H 4.382718 4.941355 6.929146 2.531638 5.190598 36 H 4.786386 3.889041 5.438900 3.106069 5.164698 37 H 3.829460 4.586895 7.060187 3.847147 5.932797 38 H 5.193312 4.597694 6.379847 0.976566 2.439097 39 H 6.457761 4.491112 4.495514 2.324047 3.846957 40 H 6.933417 2.569971 2.608191 5.837224 5.205951 41 H 8.351461 5.192148 2.596884 4.754372 5.442438 42 H 5.845070 3.433435 6.097841 4.874725 2.130494 43 H 2.445364 6.812373 11.102847 6.169531 6.683939 44 H 7.990090 6.363828 7.067363 4.607840 3.129200 45 H 4.429052 8.668346 12.652905 7.016150 7.901081 46 H 4.904638 7.477034 10.168080 4.044078 6.159011 47 H 6.771537 10.836636 14.517456 8.493768 9.611541 48 H 7.113905 9.932521 12.430972 6.283671 8.258778 6 7 8 9 10 6 N 0.000000 7 N 5.093527 0.000000 8 N 6.964977 2.252696 0.000000 9 N 7.608518 10.731188 12.731741 0.000000 10 C 3.230832 2.969177 4.488004 10.390369 0.000000 11 C 2.494415 4.447411 5.929783 10.046086 1.559951 12 C 3.586939 2.425691 3.605241 10.451356 1.545800 13 C 4.669367 3.409356 4.386122 11.829485 1.533406 14 C 3.018762 5.376485 7.009872 10.085499 2.550037 15 C 1.298392 4.884406 6.488543 8.867630 2.553567 16 C 5.519494 4.295945 4.659786 12.928740 2.574581 17 C 5.495351 3.689000 4.700554 12.221062 2.546863 18 C 1.376529 5.987997 7.756081 6.861727 4.435747 19 C 6.848959 5.214973 5.202577 14.223806 3.864203 20 C 6.830072 4.713898 5.236737 13.572987 3.841964 21 C 6.059098 2.196953 1.323571 12.313848 3.594822 22 C 2.313956 6.459956 7.932475 7.769753 4.805013 23 C 7.391138 5.364095 5.450263 14.493702 4.329297 24 C 2.453197 6.714617 8.615663 5.392295 5.549443 25 C 6.402981 1.322769 1.352565 11.777771 4.116794 26 C 3.743546 7.843922 9.629497 4.830628 6.819657 27 C 2.828233 6.591426 8.674690 4.831245 5.636110 28 C 4.877459 8.717839 10.571993 3.509213 7.924385 29 C 4.213330 7.605256 9.706529 3.509482 6.927514 30 C 5.069922 8.615063 10.611661 2.590980 7.975983 31 C 6.464218 9.753285 11.757056 1.162659 9.295183 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972932 2.730925 4.162128 9.479894 2.159789 34 H 4.067524 3.300840 3.916568 11.131403 2.193584 35 H 2.788836 5.287303 7.161559 9.302557 2.828770 36 H 4.057126 5.499131 6.959138 11.051071 2.764467 37 H 3.250589 6.381101 7.969264 10.119913 3.498861 38 H 3.788699 1.921182 4.050944 9.738542 1.932031 39 H 5.268544 3.538227 4.939750 11.520035 2.709102 40 H 7.580952 6.051504 5.757672 15.062946 4.726879 41 H 7.571712 5.289681 5.822837 13.981967 4.712020 42 H 6.410178 3.226026 2.152633 12.918182 4.004052 43 H 3.358003 7.318832 8.674670 7.741329 5.824184 44 H 7.105749 2.102383 2.149514 11.943437 4.950603 45 H 4.108442 8.208561 9.829346 5.631448 7.095606 46 H 2.446330 5.907574 8.069347 5.650480 4.877463 47 H 5.844272 9.638212 11.411323 3.492060 8.893957 48 H 4.841984 7.789077 9.953538 3.492752 7.268724 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901735 3.066682 0.000000 15 C 1.504672 2.906094 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813617 4.486531 17 C 3.570322 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449739 5.905517 4.275579 2.218702 19 C 4.435459 4.400198 2.450309 4.832912 5.824537 20 C 4.744225 4.800176 2.441079 4.681956 6.168686 21 C 4.896073 2.530906 3.609254 6.110983 5.431317 22 C 3.910869 4.571902 6.187054 4.756875 2.436331 23 C 5.069544 5.082687 2.795985 5.174686 6.526000 24 C 4.938420 5.578804 7.044898 5.325995 3.582464 25 C 5.634046 3.474952 4.213436 6.560415 6.142880 26 C 6.168992 6.680530 8.326498 6.619054 4.728366 27 C 5.218581 5.877694 7.077790 5.347053 4.120561 28 C 7.360383 7.819750 9.434155 7.689213 5.975579 29 C 6.580941 7.143427 8.347620 6.620789 5.505694 30 C 7.542188 8.027187 9.448587 7.694567 6.305293 31 C 8.916340 9.352480 10.749067 8.998907 7.715452 32 H 1.094343 2.812471 2.633325 2.149632 2.107390 33 H 2.798789 1.093064 3.463434 4.149375 2.579341 34 H 2.762724 1.089948 2.829995 4.230683 3.124381 35 H 2.165248 4.184884 3.537964 1.091002 2.743760 36 H 2.170609 4.234977 2.692158 1.092994 3.440907 37 H 2.162975 4.699319 4.008227 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781443 3.745969 39 H 3.761868 3.869268 2.130343 3.645685 4.943534 40 H 5.145141 5.084882 3.426299 5.607616 6.464633 41 H 5.628967 5.707774 3.426356 5.390952 7.026907 42 H 5.086320 2.870353 3.919107 6.387113 5.615764 43 H 4.944826 5.449422 7.188714 5.797010 3.496176 44 H 6.481073 4.457951 5.010552 7.275151 6.979254 45 H 6.356979 6.822662 8.582441 6.942801 4.859620 46 H 4.565035 5.317344 6.248071 4.563351 3.713115 47 H 8.300169 8.702771 10.410582 8.673592 6.872191 48 H 7.043783 7.601332 8.608246 6.936088 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640083 6.814343 0.000000 19 C 1.384615 2.782718 7.998666 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286241 6.826286 4.501578 4.967783 22 C 6.654360 7.289136 1.372954 8.007441 8.555814 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917034 7.797104 1.469654 9.266943 9.165018 25 C 4.877267 4.314791 7.252523 5.542621 5.040536 26 C 9.117317 9.143923 2.509723 10.483675 10.510542 27 C 8.133407 7.594776 2.481072 9.430595 8.962084 28 C 10.316492 10.141557 3.778462 11.674489 11.520284 29 C 9.454426 8.763534 3.760529 10.734641 10.120425 30 C 10.473088 9.976423 4.270776 11.793955 11.348633 31 C 11.819648 11.195307 5.699077 13.125814 12.557445 32 H 2.736675 3.856073 4.305599 3.967524 4.822786 33 H 4.135605 4.487381 3.628616 5.466149 5.742830 34 H 2.891525 4.123832 4.787070 4.167587 5.117538 35 H 4.548222 3.839410 4.089522 5.566474 4.988526 36 H 3.347284 3.002398 5.342222 4.128842 3.842418 37 H 4.527545 4.630488 4.294490 5.489174 5.574009 38 H 4.015340 2.893806 4.928734 5.069051 4.213438 39 H 3.351904 1.084164 6.606274 3.866821 2.148142 40 H 2.152417 3.866103 8.650484 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676440 4.781579 7.099527 4.361395 5.342857 43 H 7.572923 8.328521 2.219766 8.915304 9.581922 44 H 5.763140 4.862630 7.956965 6.323491 5.493188 45 H 9.229511 9.525900 2.744185 10.600626 10.868644 46 H 7.383934 6.649332 2.668701 8.633498 8.001685 47 H 11.240638 11.165000 4.653936 12.608532 12.543499 48 H 9.803692 8.856502 4.628107 11.027618 10.178094 21 22 23 24 25 21 C 0.000000 22 C 6.865963 0.000000 23 C 5.039462 8.844952 0.000000 24 C 7.829006 2.537099 9.800633 0.000000 25 C 2.089243 7.654413 5.589852 7.956742 0.000000 26 C 8.833064 3.023294 11.093468 1.402923 9.031399 27 C 8.045866 3.775602 9.771835 1.402355 7.827456 28 C 9.883716 4.406697 12.200161 2.424385 9.869830 29 C 9.184197 4.956927 11.006466 2.425259 8.776430 30 C 10.047727 5.215311 12.165932 2.801316 9.757678 31 C 11.279659 6.619985 13.437223 4.229636 10.841274 32 H 4.931867 4.210357 4.841041 5.685565 6.023746 33 H 3.201143 3.814246 6.125417 4.662361 3.870492 34 H 2.644258 4.596319 5.107551 6.056711 4.134341 35 H 6.394956 4.866512 5.723459 4.890035 6.515559 36 H 6.130149 5.780542 4.312256 6.390232 6.560702 37 H 6.992253 4.638554 5.929342 5.349386 7.579654 38 H 3.676306 5.656470 5.115916 5.626764 3.139003 39 H 4.673876 7.271885 3.372240 7.419849 4.259037 40 H 5.013019 8.508879 2.162160 9.982411 6.291571 41 H 5.752840 9.428319 2.144633 9.837041 5.505673 42 H 1.081205 6.933256 5.137441 8.216938 3.149026 43 H 7.602624 1.080619 9.816344 2.947142 8.460826 44 H 3.135009 8.473706 6.176466 8.520960 1.081465 45 H 8.945379 2.725231 11.329834 2.165019 9.368898 46 H 7.481280 4.041489 8.876031 2.146418 7.163596 47 H 10.712453 5.065773 13.185256 3.407462 10.756766 48 H 9.543851 5.899328 11.167088 3.408624 8.917944 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806953 6.136969 8.074133 7.515916 8.388942 33 H 5.702732 5.023964 6.817054 6.258334 7.061778 34 H 7.053634 6.554406 8.282855 7.860878 8.644903 35 H 6.244517 4.653900 7.180340 5.843014 7.012789 36 H 7.699233 6.337752 8.754303 7.578861 8.706203 37 H 6.537081 5.503331 7.625884 6.756722 7.725895 38 H 6.923132 5.325986 7.787050 6.401854 7.563883 39 H 8.796041 7.039243 9.685845 8.115624 9.387408 40 H 11.140786 10.253492 12.380320 11.584983 12.589009 41 H 11.208837 9.502364 12.145383 10.582911 11.865032 42 H 9.154307 8.590598 10.284711 9.784680 10.576923 43 H 2.914559 4.322617 4.251001 5.322140 5.296576 44 H 9.593308 8.244732 10.320338 9.074260 10.085571 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382025 3.255960 0.000000 34 H 10.009065 2.600696 1.779371 0.000000 35 H 8.253041 3.058782 4.262092 4.741862 0.000000 36 H 9.983797 2.497251 4.715036 4.522364 1.776205 37 H 9.032192 2.474152 4.856141 4.871244 1.774242 38 H 8.734627 4.031691 2.595469 3.460913 3.485378 39 H 10.537647 4.316167 4.524805 4.583233 3.536804 40 H 13.947538 4.492455 6.144166 4.647958 6.436772 41 H 13.010803 5.802726 6.595949 6.117770 5.550457 42 H 11.854725 4.892617 3.584329 2.543418 6.828023 43 H 6.630578 5.142604 4.653962 5.377107 5.922956 44 H 11.073354 6.955244 4.764856 5.186555 7.110679 45 H 4.579425 6.841238 5.857481 7.035012 6.727625 46 H 4.595302 5.568493 4.590185 6.084992 3.764375 47 H 2.674648 8.952501 7.679094 9.101265 8.210244 48 H 2.674653 8.044134 6.782593 8.410883 6.042542 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982826 4.816678 0.000000 39 H 3.161976 4.703489 2.407629 0.000000 40 H 4.931723 6.133621 6.047650 4.950171 0.000000 41 H 4.514283 6.281911 4.762546 2.499037 4.299195 42 H 6.394125 7.165870 4.506812 5.344461 4.652658 43 H 6.815840 5.598876 6.651070 8.332547 9.348730 44 H 7.244157 8.325832 3.662558 4.640790 7.107311 45 H 8.026565 6.781308 7.418324 9.290118 11.169103 46 H 5.484954 4.852701 4.466883 6.038867 9.507888 47 H 9.749731 8.557222 8.798559 10.735904 13.276556 48 H 7.810226 7.145096 6.522475 8.103611 11.935216 41 42 43 44 45 41 H 0.000000 42 H 6.217621 0.000000 43 H 10.473558 7.597274 0.000000 44 H 5.767593 4.166306 9.282415 0.000000 45 H 11.639665 9.144803 2.246484 10.012230 0.000000 46 H 8.494075 8.085770 4.795917 7.557628 4.296970 47 H 13.190952 11.066803 4.697753 11.212796 2.451857 48 H 10.535551 10.230459 6.345085 9.101805 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760240 0.0623323 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4212242005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3516. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3346 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3516. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2906 1149. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000478 -0.000002873 -0.000001917 2 9 0.000000324 -0.000002238 -0.000000696 3 9 -0.000000122 0.000001160 -0.000000189 4 8 -0.000000200 0.000001349 0.000000571 5 7 0.000000004 -0.000001009 0.000002624 6 7 0.000000119 -0.000000162 -0.000001301 7 7 -0.000000297 0.000000316 0.000003561 8 7 -0.000000189 -0.000001065 0.000004813 9 7 -0.000000346 0.000002453 -0.000000007 10 6 0.000000009 0.000000071 0.000000072 11 6 0.000000151 -0.000000390 -0.000001561 12 6 0.000000085 -0.000001280 0.000001183 13 6 -0.000000013 0.000000303 0.000000054 14 6 0.000000029 0.000001001 -0.000002640 15 6 0.000000177 -0.000000991 -0.000001520 16 6 0.000000098 -0.000000808 -0.000000385 17 6 -0.000000261 0.000001776 0.000000271 18 6 0.000000231 -0.000001054 -0.000001309 19 6 0.000000072 -0.000000562 -0.000000494 20 6 -0.000000275 0.000002062 0.000000273 21 6 0.000000008 -0.000001862 0.000003563 22 6 0.000000395 -0.000002541 -0.000001735 23 6 -0.000000083 0.000000877 -0.000000090 24 6 0.000000095 -0.000000317 -0.000001073 25 6 -0.000000222 0.000000093 0.000004718 26 6 0.000000187 -0.000001135 -0.000001190 27 6 -0.000000137 0.000001231 -0.000000644 28 6 0.000000090 -0.000000445 -0.000000852 29 6 -0.000000279 0.000001972 -0.000000483 30 6 -0.000000181 0.000001095 -0.000000462 31 6 0.000000006 0.000001945 -0.000000370 32 1 0.000000267 -0.000001287 -0.000001969 33 1 0.000000100 -0.000001411 0.000001340 34 1 0.000000228 -0.000002387 0.000000811 35 1 -0.000000098 0.000001923 -0.000002253 36 1 -0.000000019 0.000001430 -0.000002691 37 1 0.000000143 0.000000671 -0.000003798 38 1 -0.000000266 0.000001393 0.000001704 39 1 -0.000000349 0.000002677 0.000000618 40 1 0.000000232 -0.000001484 -0.000000749 41 1 -0.000000405 0.000003197 0.000000513 42 1 0.000000145 -0.000002917 0.000003174 43 1 0.000000528 -0.000003452 -0.000001863 44 1 -0.000000460 0.000001032 0.000005640 45 1 0.000000343 -0.000002346 -0.000001485 46 1 -0.000000183 0.000001882 -0.000000625 47 1 0.000000204 -0.000001066 -0.000001006 48 1 -0.000000360 0.000003176 -0.000000145 ------------------------------------------------------------------- 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 0.000000190 RMS 0.000000024 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 90 DE= -2.00D-11 DEPred=-1.82D-12 R= 1.10D+01 Trust test= 1.10D+01 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00030 0.00165 0.00294 0.00368 0.00469 Eigenvalues --- 0.00563 0.01009 0.01248 0.01423 0.01525 Eigenvalues --- 0.01813 0.01929 0.01960 0.02068 0.02074 Eigenvalues --- 0.02137 0.02158 0.02164 0.02174 0.02200 Eigenvalues --- 0.02204 0.02210 0.02221 0.02238 0.02240 Eigenvalues --- 0.02253 0.02270 0.02277 0.02296 0.02487 Eigenvalues --- 0.02524 0.02757 0.02935 0.03930 0.04747 Eigenvalues --- 0.04874 0.04969 0.05538 0.05613 0.05701 Eigenvalues --- 0.05826 0.05937 0.06433 0.06761 0.07294 Eigenvalues --- 0.07586 0.08205 0.09000 0.09344 0.12328 Eigenvalues --- 0.13750 0.14779 0.15220 0.15975 0.15992 Eigenvalues --- 0.16004 0.16008 0.16011 0.16019 0.16029 Eigenvalues --- 0.16072 0.16137 0.16628 0.16830 0.17325 Eigenvalues --- 0.18015 0.18687 0.19860 0.21241 0.21982 Eigenvalues --- 0.22528 0.22821 0.23317 0.23760 0.24232 Eigenvalues --- 0.24390 0.24586 0.24871 0.24996 0.25072 Eigenvalues --- 0.25293 0.25864 0.26008 0.26758 0.27795 Eigenvalues --- 0.28339 0.29242 0.29579 0.30901 0.31962 Eigenvalues --- 0.32646 0.33027 0.33823 0.34451 0.34498 Eigenvalues --- 0.34556 0.34625 0.34796 0.35181 0.35377 Eigenvalues --- 0.35412 0.35462 0.35481 0.35524 0.35601 Eigenvalues --- 0.35697 0.35744 0.36025 0.36159 0.36284 Eigenvalues --- 0.37324 0.41369 0.42051 0.42745 0.42981 Eigenvalues --- 0.43230 0.44361 0.45359 0.46374 0.46462 Eigenvalues --- 0.46885 0.47017 0.47625 0.47722 0.48177 Eigenvalues --- 0.48922 0.49632 0.51224 0.52531 0.53562 Eigenvalues --- 0.53623 0.55546 0.56819 0.57676 0.61649 Eigenvalues --- 0.62984 0.66275 1.27228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-8.44228788D-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: 0.41680 0.58320 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 -0.00000 0.00000 3.30140 R2 3.23241 -0.00000 0.00000 -0.00000 0.00000 3.23241 R3 2.55181 0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 -0.00000 0.00000 -0.00000 0.00000 2.53086 R5 2.65393 -0.00000 -0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 -0.00000 0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45361 0.00000 -0.00000 0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 -0.00000 0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 -0.00000 0.00000 2.06801 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 0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R29 2.61654 -0.00000 0.00000 -0.00000 0.00000 2.61654 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 2.62016 -0.00000 -0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 -0.00000 0.00000 -0.00000 0.00000 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 2.04207 -0.00000 0.00000 -0.00000 0.00000 2.04207 R40 2.65114 -0.00000 -0.00000 0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 -0.00000 0.00000 -0.00000 2.65007 R42 2.04367 -0.00000 -0.00000 0.00000 0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 0.00000 -0.00000 0.00000 0.00000 2.64785 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69913 0.00000 0.00000 0.00000 0.00000 2.69914 A1 1.56373 -0.00000 -0.00000 0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 0.00000 -0.00000 0.00000 1.86931 A3 2.09774 0.00000 -0.00000 0.00000 -0.00000 2.09774 A4 1.91096 -0.00000 -0.00000 0.00000 0.00000 1.91096 A5 2.27378 -0.00000 0.00000 -0.00000 0.00000 2.27378 A6 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 0.00000 0.00000 -0.00000 0.00000 1.79351 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 1.90864 -0.00000 0.00000 -0.00000 0.00000 1.90864 A14 1.92468 -0.00000 -0.00000 0.00000 -0.00000 1.92468 A15 1.94170 -0.00000 -0.00000 0.00000 -0.00000 1.94170 A16 1.96967 0.00000 -0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 0.00000 -0.00000 0.00000 1.85529 A18 1.92038 -0.00000 0.00000 -0.00000 0.00000 1.92038 A19 1.90047 0.00000 -0.00000 0.00000 0.00000 1.90047 A20 1.87278 0.00000 0.00000 0.00000 0.00000 1.87278 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 0.00000 -0.00000 0.00000 -0.00000 1.89321 A23 1.87753 0.00000 -0.00000 0.00000 0.00000 1.87753 A24 1.89622 0.00000 0.00000 -0.00000 0.00000 1.89622 A25 1.94583 -0.00000 -0.00000 0.00000 -0.00000 1.94583 A26 1.90580 -0.00000 -0.00000 0.00000 -0.00000 1.90580 A27 2.14683 -0.00000 -0.00000 0.00000 -0.00000 2.14683 A28 2.10647 0.00000 0.00000 -0.00000 0.00000 2.10647 A29 2.02988 -0.00000 0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 -0.00000 0.00000 -0.00000 0.00000 1.92527 A31 1.93063 -0.00000 0.00000 -0.00000 0.00000 1.93063 A32 1.92005 -0.00000 0.00000 -0.00000 0.00000 1.92005 A33 1.89954 0.00000 0.00000 0.00000 0.00000 1.89954 A34 1.89642 0.00000 -0.00000 0.00000 -0.00000 1.89642 A35 1.89118 0.00000 -0.00000 0.00000 -0.00000 1.89118 A36 1.98258 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2.07364 0.00000 0.00000 0.00000 0.00000 2.07364 A74 2.09917 -0.00000 -0.00000 0.00000 -0.00000 2.09917 A75 2.09104 -0.00000 -0.00000 -0.00000 -0.00000 2.09104 A76 2.09886 0.00000 0.00000 0.00000 0.00000 2.09886 A77 2.09329 -0.00000 -0.00000 -0.00000 -0.00000 2.09329 A78 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A79 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A80 2.09297 -0.00000 -0.00000 -0.00000 -0.00000 2.09297 A81 2.09270 -0.00000 -0.00000 0.00000 0.00000 2.09270 A82 2.09460 0.00000 0.00000 -0.00000 0.00000 2.09460 A83 2.09588 -0.00000 -0.00000 -0.00000 -0.00000 2.09588 A84 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00703 -0.00000 -0.00000 0.00000 -0.00000 0.00703 D2 3.12438 -0.00000 -0.00000 -0.00000 -0.00000 3.12438 D3 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14062 0.00000 -0.00000 0.00000 -0.00000 3.14062 D5 -2.81044 -0.00000 0.00000 0.00000 0.00000 -2.81044 D6 -0.73040 0.00000 0.00000 0.00000 0.00000 -0.73040 D7 1.39088 0.00000 0.00000 0.00000 0.00000 1.39089 D8 3.10531 0.00000 -0.00000 -0.00000 -0.00000 3.10531 D9 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D10 -0.98487 -0.00000 -0.00000 -0.00000 -0.00000 -0.98487 D11 1.10143 -0.00000 -0.00000 -0.00000 -0.00000 1.10143 D12 -3.12233 -0.00000 -0.00000 -0.00000 -0.00000 -3.12233 D13 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11174 D14 -2.08515 -0.00000 -0.00000 -0.00000 -0.00000 -2.08515 D15 -0.02572 -0.00000 -0.00000 -0.00000 -0.00000 -0.02572 D16 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D17 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D18 -3.10565 0.00000 0.00000 0.00000 0.00000 -3.10565 D19 0.04334 -0.00000 0.00000 0.00000 0.00000 0.04334 D20 -0.00805 0.00000 0.00000 -0.00000 0.00000 -0.00805 D21 -3.12406 0.00000 0.00000 0.00000 0.00000 -3.12406 D22 0.00504 -0.00000 -0.00000 0.00000 -0.00000 0.00504 D23 -3.13749 -0.00000 -0.00000 -0.00000 -0.00000 -3.13749 D24 0.00514 -0.00000 -0.00000 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1.02268 D60 -3.11721 -0.00000 -0.00000 0.00000 -0.00000 -3.11721 D61 1.06342 -0.00000 -0.00000 0.00000 -0.00000 1.06342 D62 -1.02534 -0.00000 -0.00000 0.00000 -0.00000 -1.02534 D63 1.91815 0.00000 -0.00001 -0.00000 -0.00001 1.91814 D64 -1.25074 -0.00000 -0.00001 -0.00000 -0.00001 -1.25075 D65 -2.18492 0.00000 -0.00001 -0.00000 -0.00001 -2.18493 D66 0.92937 -0.00000 -0.00001 -0.00000 -0.00001 0.92937 D67 -0.11976 -0.00000 -0.00001 -0.00000 -0.00001 -0.11977 D68 2.99453 -0.00000 -0.00001 -0.00000 -0.00001 2.99452 D69 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D70 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 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 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D74 0.00842 -0.00000 -0.00000 -0.00000 -0.00000 0.00842 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 0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 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 -0.00776 0.00000 -0.00000 0.00000 -0.00000 -0.00776 D85 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D86 3.13870 -0.00000 0.00000 -0.00000 0.00000 3.13870 D87 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D88 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D89 -3.11789 0.00000 0.00001 0.00000 0.00001 -3.11788 D90 0.02397 0.00000 0.00001 0.00000 0.00001 0.02397 D91 0.02265 0.00000 0.00001 0.00000 0.00001 0.02265 D92 -3.11869 0.00000 0.00001 0.00000 0.00001 -3.11868 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 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 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D114 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D122 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 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=-2.575772D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701749 2.561319 2 9 0 -3.564250 -1.135670 1.728418 3 9 0 -6.998795 -1.092815 -1.443576 4 8 0 -0.864750 0.296292 -1.249950 5 7 0 -2.135532 2.031954 0.742252 6 7 0 1.550928 -1.020039 0.227142 7 7 0 -1.833473 2.739987 -0.366234 8 7 0 -3.515270 3.729875 0.759074 9 7 0 8.659205 0.911929 -1.677968 10 6 0 -1.554882 -0.207048 -0.135180 11 6 0 -0.884126 -1.560255 0.255159 12 6 0 -1.433980 0.798782 1.032374 13 6 0 -3.029924 -0.450648 -0.476128 14 6 0 -0.801602 -2.504695 -0.945167 15 6 0 0.479668 -1.381914 0.865320 16 6 0 -3.962320 -0.898766 0.459999 17 6 0 -3.507813 -0.232446 -1.769785 18 6 0 2.650899 -0.965749 1.052943 19 6 0 -5.297007 -1.122093 0.166922 20 6 0 -4.838937 -0.442693 -2.115115 21 6 0 -3.139773 2.632597 1.396902 22 6 0 2.402112 -1.304598 2.359958 23 6 0 -5.712459 -0.884505 -1.134388 24 6 0 3.947700 -0.566700 0.488186 25 6 0 -2.690754 3.745947 -0.313001 26 6 0 5.110919 -0.519158 1.271036 27 6 0 4.033292 -0.222399 -0.868550 28 6 0 6.322946 -0.139934 0.719959 29 6 0 5.240462 0.158348 -1.431437 30 6 0 6.394717 0.201796 -0.638265 31 6 0 7.643032 0.593286 -1.211454 32 1 0 -1.525461 -2.012163 1.018084 33 1 0 -0.376791 1.029782 1.186576 34 1 0 -1.850140 0.392412 1.954145 35 1 0 -0.146592 -2.087120 -1.711248 36 1 0 -1.792574 -2.665225 -1.377417 37 1 0 -0.401442 -3.472642 -0.632677 38 1 0 -1.066353 1.250183 -1.305888 39 1 0 -2.801645 0.105042 -2.520011 40 1 0 -5.984063 -1.468858 0.929516 41 1 0 -5.197494 -0.270188 -3.123578 42 1 0 -3.552484 2.246625 2.318693 43 1 0 3.084734 -1.344339 3.196730 44 1 0 -2.712123 4.513932 -1.074125 45 1 0 5.076422 -0.781536 2.323162 46 1 0 3.134896 -0.257868 -1.474232 47 1 0 7.216265 -0.107051 1.334354 48 1 0 5.295638 0.422906 -2.482077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430785 0.000000 3 F 8.744293 4.675413 0.000000 4 O 4.596433 4.267140 6.292346 0.000000 5 N 5.057583 3.612146 6.180077 2.931941 0.000000 6 N 2.560016 5.332190 8.711737 3.122503 4.813522 7 N 5.914125 4.733273 6.521625 2.773269 1.349552 8 N 7.137789 4.961406 6.343891 4.780264 2.187897 9 N 9.346088 12.853365 15.787556 9.553426 11.119275 10 C 3.849721 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087690 6.363441 2.390082 3.835002 12 C 3.655488 2.960512 6.377745 2.405311 1.448123 13 C 5.008341 2.369553 4.135248 2.417581 2.906492 14 C 3.917832 4.080994 6.375502 2.818228 5.020751 15 C 1.747025 4.142324 7.832113 3.016322 4.302199 16 C 5.222228 1.350359 3.589072 3.734572 3.464959 17 C 6.249091 3.613366 3.610208 2.745100 3.649793 18 C 2.535378 6.254056 9.968217 4.388149 5.656207 19 C 6.530110 2.332573 2.343213 4.864590 4.502659 20 C 7.395732 4.108258 2.353425 4.133857 4.647238 21 C 5.939462 3.806562 6.069519 4.199985 1.340835 22 C 1.710515 6.002071 10.143411 5.125102 5.860015 23 C 7.489786 3.587972 1.339272 4.990784 4.982160 24 C 3.975909 7.634874 11.128084 5.188983 6.619914 25 C 7.055623 5.362888 6.576552 4.014010 2.087965 26 C 4.698509 8.709067 12.423502 6.536739 7.700575 27 C 4.972800 8.080901 11.081301 4.940175 6.762484 28 C 6.072992 9.988249 13.529880 7.465508 8.732895 29 C 6.289769 9.443629 12.303048 6.109467 7.914583 30 C 6.761451 10.323325 13.480012 7.285805 8.832920 31 C 8.185782 11.714748 14.740418 8.513052 10.075071 32 H 2.767355 2.330123 6.071438 3.302950 4.099165 33 H 3.259160 3.891358 7.434653 2.590902 2.072425 34 H 3.393799 2.307414 6.345003 3.353573 2.058697 35 H 4.382721 4.941350 6.929140 2.531640 5.190599 36 H 4.786389 3.889033 5.438896 3.106072 5.164698 37 H 3.829465 4.586890 7.060185 3.847148 5.932797 38 H 5.193304 4.597695 6.379849 0.976566 2.439096 39 H 6.457759 4.491112 4.495514 2.324047 3.846954 40 H 6.933420 2.569971 2.608191 5.837225 5.205953 41 H 8.351461 5.192148 2.596884 4.754372 5.442436 42 H 5.845067 3.433435 6.097835 4.874723 2.130494 43 H 2.445364 6.812376 11.102849 6.169526 6.683936 44 H 7.990081 6.363833 7.067367 4.607840 3.129200 45 H 4.429051 8.668353 12.652908 7.016150 7.901094 46 H 4.904638 7.477036 10.168077 4.044078 6.159018 47 H 6.771537 10.836644 14.517458 8.493770 9.611558 48 H 7.113905 9.932525 12.430969 6.283674 8.258791 6 7 8 9 10 6 N 0.000000 7 N 5.093531 0.000000 8 N 6.964984 2.252696 0.000000 9 N 7.608519 10.731204 12.731765 0.000000 10 C 3.230834 2.969178 4.488004 10.390375 0.000000 11 C 2.494415 4.447411 5.929783 10.046086 1.559951 12 C 3.586947 2.425691 3.605241 10.451371 1.545800 13 C 4.669368 3.409358 4.386121 11.829488 1.533406 14 C 3.018759 5.376487 7.009871 10.085494 2.550037 15 C 1.298392 4.884405 6.488544 8.867630 2.553567 16 C 5.519495 4.295948 4.659787 12.928744 2.574581 17 C 5.495350 3.689001 4.700550 12.221062 2.546863 18 C 1.376529 5.987999 7.756087 6.861727 4.435748 19 C 6.848960 5.214977 5.202578 14.223808 3.864203 20 C 6.830071 4.713900 5.236733 13.572986 3.841964 21 C 6.059106 2.196953 1.323571 12.313871 3.594821 22 C 2.313956 6.459951 7.932475 7.769753 4.805011 23 C 7.391138 5.364098 5.450261 14.493702 4.329297 24 C 2.453197 6.714623 8.615675 5.392296 5.549445 25 C 6.402986 1.322769 1.352565 11.777791 4.116794 26 C 3.743546 7.843932 9.629514 4.830628 6.819660 27 C 2.828233 6.591433 8.674701 4.831245 5.636113 28 C 4.877459 8.717851 10.572012 3.509213 7.924389 29 C 4.213330 7.605266 9.706544 3.509482 6.927518 30 C 5.069922 8.615076 10.611680 2.590980 7.975988 31 C 6.464218 9.753300 11.757078 1.162659 9.295189 32 H 3.327772 4.959248 6.082551 10.933730 2.142270 33 H 2.972942 2.730924 4.162128 9.479912 2.159789 34 H 4.067533 3.300840 3.916569 11.131419 2.193584 35 H 2.788833 5.287305 7.161558 9.302552 2.828770 36 H 4.057124 5.499134 6.959136 11.051066 2.764467 37 H 3.250584 6.381102 7.969263 10.119903 3.498861 38 H 3.788700 1.921182 4.050943 9.738549 1.932031 39 H 5.268543 3.538226 4.939744 11.520034 2.709102 40 H 7.580953 6.051508 5.757674 15.062949 4.726879 41 H 7.571711 5.289682 5.822832 13.981964 4.712020 42 H 6.410187 3.226026 2.152633 12.918207 4.004051 43 H 3.358003 7.318825 8.674668 7.741328 5.824182 44 H 7.105753 2.102383 2.149514 11.943456 4.950604 45 H 4.108441 8.208570 9.829363 5.631448 7.095609 46 H 2.446331 5.907579 8.069353 5.650480 4.877465 47 H 5.844272 9.638225 11.411345 3.492060 8.893962 48 H 4.841985 7.789087 9.953553 3.492752 7.268728 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901735 3.066680 0.000000 15 C 1.504671 2.906096 3.870914 2.485992 0.000000 16 C 3.155123 3.098674 1.395172 3.813613 4.486532 17 C 3.570323 3.635424 1.396258 3.628593 4.915797 18 C 3.672370 4.449745 5.905518 4.275578 2.218702 19 C 4.435458 4.400198 2.450309 4.832908 5.824538 20 C 4.744225 4.800175 2.441079 4.681955 6.168686 21 C 4.896072 2.530906 3.609252 6.110982 5.431319 22 C 3.910869 4.571902 6.187054 4.756876 2.436332 23 C 5.069544 5.082686 2.795985 5.174683 6.526001 24 C 4.938420 5.578814 7.044899 5.325992 3.582464 25 C 5.634047 3.474952 4.213437 6.560415 6.142879 26 C 6.168992 6.680542 8.326500 6.619050 4.728366 27 C 5.218581 5.877703 7.077791 5.347050 4.120561 28 C 7.360383 7.819763 9.434159 7.689208 5.975579 29 C 6.580941 7.143438 8.347622 6.620785 5.505694 30 C 7.542188 8.027200 9.448590 7.694562 6.305293 31 C 8.916340 9.352495 10.749070 8.998902 7.715452 32 H 1.094343 2.812470 2.633326 2.149632 2.107390 33 H 2.798789 1.093064 3.463434 4.149376 2.579342 34 H 2.762724 1.089948 2.829994 4.230682 3.124384 35 H 2.165248 4.184885 3.537961 1.091002 2.743760 36 H 2.170609 4.234977 2.692157 1.092994 3.440907 37 H 2.162975 4.699319 4.008226 1.093024 2.718730 38 H 3.220037 2.409644 2.727076 3.781444 3.745966 39 H 3.761870 3.869267 2.130343 3.645687 4.943533 40 H 5.145140 5.084882 3.426299 5.607611 6.464634 41 H 5.628968 5.707773 3.426356 5.390952 7.026906 42 H 5.086319 2.870353 3.919104 6.387111 5.615767 43 H 4.944826 5.449420 7.188714 5.797011 3.496176 44 H 6.481073 4.457951 5.010554 7.275152 6.979253 45 H 6.356978 6.822673 8.582444 6.942796 4.859619 46 H 4.565035 5.317351 6.248071 4.563350 3.713115 47 H 8.300169 8.702786 10.410586 8.673587 6.872191 48 H 7.043783 7.601343 8.608247 6.936085 6.136450 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640085 6.814342 0.000000 19 C 1.384615 2.782718 7.998668 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286237 6.826294 4.501577 4.967778 22 C 6.654362 7.289135 1.372954 8.007443 8.555814 23 C 2.367544 2.385241 8.645044 1.386527 1.385664 24 C 7.917037 7.797103 1.469654 9.266945 9.165017 25 C 4.877270 4.314790 7.252526 5.542625 5.040536 26 C 9.117321 9.143923 2.509723 10.483679 10.510543 27 C 8.133408 7.594774 2.481072 9.430596 8.962082 28 C 10.316496 10.141558 3.778462 11.674493 11.520284 29 C 9.454429 8.763533 3.760529 10.734642 10.120423 30 C 10.473091 9.976423 4.270776 11.793957 11.348632 31 C 11.819652 11.195308 5.699077 13.125817 12.557445 32 H 2.736675 3.856076 4.305599 3.967525 4.822789 33 H 4.135605 4.487381 3.628623 5.466149 5.742830 34 H 2.891524 4.123830 4.787079 4.167587 5.117536 35 H 4.548217 3.839407 4.089521 5.566469 4.988522 36 H 3.347278 3.002400 5.342221 4.128836 3.842417 37 H 4.527542 4.630489 4.294487 5.489171 5.574009 38 H 4.015341 2.893807 4.928732 5.069053 4.213439 39 H 3.351904 1.084164 6.606272 3.866821 2.148142 40 H 2.152417 3.866103 8.650487 1.083440 3.410881 41 H 3.842238 2.165457 8.917646 3.400447 1.084121 42 H 3.676437 4.781573 7.099537 4.361391 5.342850 43 H 7.572925 8.328520 2.219766 8.915307 9.581921 44 H 5.763144 4.862630 7.956967 6.323496 5.493189 45 H 9.229516 9.525901 2.744184 10.600630 10.868645 46 H 7.383934 6.649330 2.668701 8.633497 8.001682 47 H 11.240644 11.165001 4.653936 12.608536 12.543500 48 H 9.803694 8.856500 4.628107 11.027618 10.178091 21 22 23 24 25 21 C 0.000000 22 C 6.865965 0.000000 23 C 5.039459 8.844953 0.000000 24 C 7.829019 2.537098 9.800634 0.000000 25 C 2.089243 7.654410 5.589854 7.956751 0.000000 26 C 8.833082 3.023294 11.093470 1.402923 9.031411 27 C 8.045878 3.775602 9.771834 1.402355 7.827464 28 C 9.883736 4.406697 12.200163 2.424385 9.869846 29 C 9.184212 4.956927 11.006465 2.425259 8.776443 30 C 10.047747 5.215311 12.165933 2.801316 9.757694 31 C 11.279681 6.619985 13.437223 4.229637 10.841292 32 H 4.931866 4.210357 4.841043 5.685565 6.023746 33 H 3.201144 3.814244 6.125417 4.662373 3.870492 34 H 2.644258 4.596322 5.107549 6.056722 4.134341 35 H 6.394955 4.866513 5.723454 4.890032 6.515560 36 H 6.130147 5.780542 4.312252 6.390229 6.560703 37 H 6.992252 4.638555 5.929340 5.349380 7.579655 38 H 3.676305 5.656464 5.115918 5.626765 3.139003 39 H 4.673871 7.271882 3.372240 7.419847 4.259034 40 H 5.013019 8.508882 2.162160 9.982413 6.291576 41 H 5.752835 9.428318 2.144633 9.837039 5.505672 42 H 1.081205 6.933261 5.137435 8.216953 3.149026 43 H 7.602624 1.080619 9.816345 2.947142 8.460820 44 H 3.135009 8.473701 6.176470 8.520966 1.081465 45 H 8.945397 2.725230 11.329837 2.165019 9.368910 46 H 7.481288 4.041489 8.876028 2.146418 7.163601 47 H 10.712475 5.065773 13.185259 3.407462 10.756784 48 H 9.543866 5.899328 11.167086 3.408624 8.917956 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074132 7.515916 8.388941 33 H 5.702746 5.023976 6.817070 6.258349 7.061794 34 H 7.053648 6.554417 8.282871 7.860891 8.644918 35 H 6.244513 4.653897 7.180336 5.843011 7.012785 36 H 7.699229 6.337749 8.754299 7.578858 8.706199 37 H 6.537072 5.503325 7.625874 6.756715 7.725885 38 H 6.923135 5.325988 7.787054 6.401858 7.563888 39 H 8.796041 7.039241 9.685844 8.115622 9.387407 40 H 11.140790 10.253493 12.380324 11.584985 12.589012 41 H 11.208836 9.502361 12.145381 10.582907 11.865029 42 H 9.154327 8.590612 10.284733 9.784697 10.576945 43 H 2.914558 4.322616 4.251000 5.322139 5.296576 44 H 9.593318 8.244739 10.320352 9.074271 10.085585 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788793 0.000000 33 H 8.382043 3.255958 0.000000 34 H 10.009081 2.600694 1.779371 0.000000 35 H 8.253037 3.058782 4.262095 4.741862 0.000000 36 H 9.983792 2.497251 4.715038 4.522362 1.776205 37 H 9.032183 2.474152 4.856142 4.871244 1.774242 38 H 8.734633 4.031691 2.595468 3.460912 3.485379 39 H 10.537646 4.316170 4.524804 4.583232 3.536803 40 H 13.947542 4.492455 6.144167 4.647957 6.436765 41 H 13.010800 5.802729 6.595948 6.117768 5.550453 42 H 11.854749 4.892615 3.584330 2.543418 6.828021 43 H 6.630578 5.142605 4.653958 5.377110 5.922958 44 H 11.073371 6.955244 4.764855 5.186555 7.110679 45 H 4.579426 6.841237 5.857493 7.035026 6.727621 46 H 4.595302 5.568494 4.590195 6.085000 3.764373 47 H 2.674648 8.952500 7.679110 9.101281 8.210240 48 H 2.674653 8.044134 6.782608 8.410895 6.042539 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982830 4.816679 0.000000 39 H 3.161981 4.703492 2.407629 0.000000 40 H 4.931715 6.133617 6.047652 4.950171 0.000000 41 H 4.514284 6.281912 4.762547 2.499037 4.299195 42 H 6.394121 7.165868 4.506811 5.344455 4.652655 43 H 6.815841 5.598879 6.651063 8.332544 9.348735 44 H 7.244159 8.325833 3.662558 4.640788 7.107317 45 H 8.026560 6.781299 7.418326 9.290117 11.169108 46 H 5.484953 4.852698 4.466884 6.038864 9.507888 47 H 9.749726 8.557212 8.798564 10.735904 13.276561 48 H 7.810223 7.145089 6.522479 8.103608 11.935217 41 42 43 44 45 41 H 0.000000 42 H 6.217614 0.000000 43 H 10.473557 7.597278 0.000000 44 H 5.767593 4.166306 9.282407 0.000000 45 H 11.639665 9.144824 2.246483 10.012241 0.000000 46 H 8.494070 8.085779 4.795917 7.557631 4.296970 47 H 13.190951 11.066828 4.697752 11.212812 2.451857 48 H 10.535546 10.230475 6.345085 9.101816 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760241 0.0623322 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4210153516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 32. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 32. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1628 992. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 4 cycles NFock= 4 Conv=0.75D-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 0.000000454 -0.000002904 -0.000001937 2 9 0.000000309 -0.000002227 -0.000000712 3 9 -0.000000127 0.000001160 -0.000000183 4 8 -0.000000188 0.000001342 0.000000559 5 7 0.000000012 -0.000001039 0.000002690 6 7 0.000000101 -0.000000159 -0.000001259 7 7 -0.000000272 0.000000288 0.000003482 8 7 -0.000000126 -0.000001091 0.000004797 9 7 -0.000000297 0.000002482 -0.000000031 10 6 0.000000004 0.000000022 0.000000083 11 6 0.000000133 -0.000000367 -0.000001546 12 6 0.000000077 -0.000001293 0.000001212 13 6 -0.000000032 0.000000321 0.000000013 14 6 0.000000036 0.000001000 -0.000002643 15 6 0.000000209 -0.000000979 -0.000001531 16 6 0.000000103 -0.000000820 -0.000000349 17 6 -0.000000243 0.000001762 0.000000299 18 6 0.000000202 -0.000001049 -0.000001358 19 6 0.000000099 -0.000000558 -0.000000456 20 6 -0.000000276 0.000002062 0.000000269 21 6 -0.000000008 -0.000001812 0.000003554 22 6 0.000000406 -0.000002553 -0.000001724 23 6 -0.000000091 0.000000896 -0.000000129 24 6 0.000000092 -0.000000321 -0.000001071 25 6 -0.000000310 0.000000143 0.000004774 26 6 0.000000214 -0.000001128 -0.000001192 27 6 -0.000000101 0.000001245 -0.000000707 28 6 0.000000111 -0.000000414 -0.000000938 29 6 -0.000000191 0.000001968 -0.000000415 30 6 -0.000000113 0.000001134 -0.000000520 31 6 -0.000000224 0.000001862 -0.000000253 32 1 0.000000269 -0.000001285 -0.000001981 33 1 0.000000094 -0.000001399 0.000001335 34 1 0.000000233 -0.000002378 0.000000811 35 1 -0.000000095 0.000001923 -0.000002256 36 1 -0.000000015 0.000001432 -0.000002689 37 1 0.000000141 0.000000675 -0.000003799 38 1 -0.000000271 0.000001401 0.000001683 39 1 -0.000000347 0.000002663 0.000000609 40 1 0.000000221 -0.000001479 -0.000000749 41 1 -0.000000408 0.000003193 0.000000508 42 1 0.000000160 -0.000002908 0.000003174 43 1 0.000000523 -0.000003465 -0.000001844 44 1 -0.000000453 0.000001011 0.000005636 45 1 0.000000370 -0.000002333 -0.000001472 46 1 -0.000000190 0.000001869 -0.000000614 47 1 0.000000180 -0.000001060 -0.000001000 48 1 -0.000000373 0.000003168 -0.000000133 ------------------------------------------------------------------- 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 0.000000046 RMS 0.000000011 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 91 DE= -2.41D-11 DEPred=-2.58D-12 R= 9.36D+00 Trust test= 9.36D+00 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00202 0.00292 0.00366 0.00483 Eigenvalues --- 0.00570 0.00999 0.01240 0.01422 0.01523 Eigenvalues --- 0.01810 0.01928 0.01962 0.02063 0.02074 Eigenvalues --- 0.02137 0.02156 0.02165 0.02171 0.02198 Eigenvalues --- 0.02205 0.02209 0.02220 0.02236 0.02239 Eigenvalues --- 0.02253 0.02270 0.02277 0.02296 0.02486 Eigenvalues --- 0.02523 0.02767 0.02903 0.03900 0.04752 Eigenvalues --- 0.04891 0.04971 0.05538 0.05614 0.05702 Eigenvalues --- 0.05755 0.05935 0.06427 0.06757 0.07292 Eigenvalues --- 0.07631 0.08203 0.08911 0.09298 0.12295 Eigenvalues --- 0.13413 0.14646 0.15180 0.15922 0.15985 Eigenvalues --- 0.15999 0.16004 0.16010 0.16018 0.16031 Eigenvalues --- 0.16047 0.16135 0.16633 0.16799 0.17142 Eigenvalues --- 0.17962 0.18707 0.19682 0.21070 0.21941 Eigenvalues --- 0.22524 0.22839 0.23214 0.23713 0.24128 Eigenvalues --- 0.24364 0.24590 0.24855 0.24996 0.25070 Eigenvalues --- 0.25283 0.25834 0.25919 0.26661 0.27801 Eigenvalues --- 0.28219 0.28480 0.29379 0.30958 0.31795 Eigenvalues --- 0.32387 0.33009 0.33871 0.34447 0.34485 Eigenvalues --- 0.34554 0.34578 0.34793 0.35125 0.35244 Eigenvalues --- 0.35407 0.35434 0.35465 0.35524 0.35588 Eigenvalues --- 0.35613 0.35732 0.35906 0.36153 0.36211 Eigenvalues --- 0.37337 0.41291 0.42084 0.42754 0.42980 Eigenvalues --- 0.43224 0.44285 0.45347 0.46244 0.46399 Eigenvalues --- 0.46588 0.46875 0.47611 0.47712 0.48104 Eigenvalues --- 0.48921 0.49545 0.50386 0.52230 0.53360 Eigenvalues --- 0.53696 0.55673 0.56698 0.57871 0.61449 Eigenvalues --- 0.62762 0.66488 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.23858213D-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= 3.90169439D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 -0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65394 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 -0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 -0.00000 0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 -0.00000 0.00000 -0.00000 -0.00000 2.61654 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 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61853 -0.00000 0.00000 -0.00000 -0.00000 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69914 -0.00000 0.00000 -0.00000 -0.00000 2.69913 A1 1.56373 -0.00000 0.00000 0.00000 0.00000 1.56373 A2 1.86931 -0.00000 0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A4 1.91096 -0.00000 0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 0.00000 0.00000 0.00000 0.00000 2.27378 A6 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A7 1.79351 0.00000 0.00000 0.00000 0.00000 1.79351 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 1.90864 0.00000 0.00000 -0.00000 -0.00000 1.90864 A14 1.92468 -0.00000 0.00000 0.00000 0.00000 1.92468 A15 1.94170 -0.00000 0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 -0.00000 0.00000 0.00000 0.00000 1.96967 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92038 0.00000 0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89321 0.00000 0.00000 0.00000 0.00000 1.89321 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89622 -0.00000 0.00000 -0.00000 -0.00000 1.89622 A25 1.94583 0.00000 0.00000 -0.00000 -0.00000 1.94583 A26 1.90580 -0.00000 0.00000 0.00000 0.00000 1.90580 A27 2.14683 0.00000 0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 -0.00000 0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 -0.00000 0.00000 0.00000 0.00000 2.02988 A30 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 -0.00000 0.00000 0.00000 0.00000 1.92005 A33 1.89954 0.00000 0.00000 0.00000 0.00000 1.89954 A34 1.89642 0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10891 -0.00000 0.00000 -0.00000 -0.00000 2.10891 A38 2.19141 0.00000 0.00000 0.00000 0.00000 2.19141 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 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 2.05652 -0.00000 0.00000 -0.00000 -0.00000 2.05652 A44 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A45 2.00047 -0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A47 2.20524 -0.00000 0.00000 0.00000 0.00000 2.20524 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11054 A50 2.12402 -0.00000 0.00000 -0.00000 -0.00000 2.12402 A51 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 A52 2.12154 -0.00000 0.00000 -0.00000 -0.00000 2.12154 A53 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A54 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A55 2.14389 0.00000 0.00000 0.00000 0.00000 2.14389 A56 2.21243 0.00000 0.00000 -0.00000 -0.00000 2.21243 A57 1.92232 0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A59 2.25462 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0.00000 0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 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 0.000250 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.418876D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701785 2.561318 2 9 0 -3.564246 -1.135644 1.728430 3 9 0 -6.998804 -1.092802 -1.443550 4 8 0 -0.864749 0.296265 -1.249965 5 7 0 -2.135509 2.031955 0.742226 6 7 0 1.550922 -1.020047 0.227148 7 7 0 -1.833453 2.739974 -0.366269 8 7 0 -3.515233 3.729887 0.759042 9 7 0 8.659181 0.911999 -1.677949 10 6 0 -1.554879 -0.207060 -0.135187 11 6 0 -0.884131 -1.560267 0.255162 12 6 0 -1.433964 0.798781 1.032357 13 6 0 -3.029924 -0.450652 -0.476126 14 6 0 -0.801611 -2.504716 -0.945158 15 6 0 0.479664 -1.381930 0.865323 16 6 0 -3.962319 -0.898752 0.460011 17 6 0 -3.507817 -0.232463 -1.769783 18 6 0 2.650895 -0.965765 1.052948 19 6 0 -5.297009 -1.122073 0.166942 20 6 0 -4.838944 -0.442704 -2.115105 21 6 0 -3.139740 2.632613 1.396878 22 6 0 2.402110 -1.304630 2.359959 23 6 0 -5.712465 -0.884498 -1.134370 24 6 0 3.947692 -0.566702 0.488192 25 6 0 -2.690725 3.745941 -0.313041 26 6 0 5.110923 -0.519210 1.271029 27 6 0 4.033270 -0.222337 -0.868528 28 6 0 6.322945 -0.139968 0.719955 29 6 0 5.240436 0.158429 -1.431412 30 6 0 6.394701 0.201829 -0.638253 31 6 0 7.643011 0.593339 -1.211439 32 1 0 -1.525469 -2.012167 1.018089 33 1 0 -0.376773 1.029775 1.186552 34 1 0 -1.850123 0.392422 1.954134 35 1 0 -0.146597 -2.087150 -1.711240 36 1 0 -1.792584 -2.665242 -1.377408 37 1 0 -0.401458 -3.472664 -0.632660 38 1 0 -1.066347 1.250157 -1.305912 39 1 0 -2.801649 0.105011 -2.520017 40 1 0 -5.984065 -1.468824 0.929543 41 1 0 -5.197504 -0.270209 -3.123569 42 1 0 -3.552447 2.246655 2.318677 43 1 0 3.084733 -1.344377 3.196729 44 1 0 -2.712094 4.513918 -1.074172 45 1 0 5.076438 -0.781643 2.323142 46 1 0 3.134866 -0.257769 -1.474199 47 1 0 7.216273 -0.107123 1.334340 48 1 0 5.295600 0.423038 -2.482039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430785 0.000000 3 F 8.744291 4.675413 0.000000 4 O 4.596448 4.267140 6.292346 0.000000 5 N 5.057605 3.612143 6.180078 2.931941 0.000000 6 N 2.560016 5.332182 8.711736 3.122500 4.813502 7 N 5.914149 4.733268 6.521622 2.773268 1.349552 8 N 7.137811 4.961403 6.343896 4.780265 2.187897 9 N 9.346089 12.853343 15.787548 9.553404 11.119212 10 C 3.849732 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087692 6.363441 2.390082 3.835002 12 C 3.655508 2.960510 6.377746 2.405311 1.448123 13 C 5.008346 2.369553 4.135248 2.417581 2.906493 14 C 3.917823 4.081003 6.375508 2.818224 5.020751 15 C 1.747024 4.142320 7.832112 3.016327 4.302197 16 C 5.222229 1.350359 3.589072 3.734571 3.464957 17 C 6.249096 3.613366 3.610208 2.745099 3.649796 18 C 2.535378 6.254048 9.968216 4.388152 5.656195 19 C 6.530108 2.332573 2.343213 4.864590 4.502658 20 C 7.395734 4.108258 2.353425 4.133856 4.647240 21 C 5.939482 3.806560 6.069524 4.199986 1.340835 22 C 1.710515 6.002066 10.143409 5.125113 5.860021 23 C 7.489785 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634861 11.128081 5.188978 6.619887 25 C 7.055648 5.362883 6.576552 4.014010 2.087965 26 C 4.698511 8.709062 12.423503 6.536747 7.700575 27 C 4.972799 8.080877 11.081292 4.940145 6.762411 28 C 6.072994 9.988240 13.529880 7.465509 8.732880 29 C 6.289768 9.443604 12.303037 6.109435 7.914504 30 C 6.761451 10.323307 13.480006 7.285790 8.832869 31 C 8.185783 11.714727 14.740411 8.513033 10.075013 32 H 2.767353 2.330126 6.071433 3.302950 4.099167 33 H 3.259187 3.891357 7.434653 2.590902 2.072425 34 H 3.393815 2.307412 6.345003 3.353574 2.058697 35 H 4.382712 4.941358 6.929150 2.531637 5.190597 36 H 4.786381 3.889047 5.438903 3.106065 5.164698 37 H 3.829448 4.586898 7.060188 3.847146 5.932797 38 H 5.193324 4.597693 6.379847 0.976566 2.439096 39 H 6.457765 4.491111 4.495514 2.324046 3.846958 40 H 6.933417 2.569971 2.608191 5.837224 5.205951 41 H 8.351463 5.192149 2.596884 4.754372 5.442439 42 H 5.845084 3.433435 6.097844 4.874725 2.130494 43 H 2.445364 6.812371 11.102847 6.169538 6.683946 44 H 7.990106 6.363827 7.067364 4.607839 3.129200 45 H 4.429054 8.668357 12.652915 7.016173 7.901127 46 H 4.904635 7.477005 10.168062 4.044027 6.158915 47 H 6.771539 10.836640 14.517460 8.493778 9.611560 48 H 7.113903 9.932493 12.430953 6.283628 8.258686 6 7 8 9 10 6 N 0.000000 7 N 5.093515 0.000000 8 N 6.964963 2.252696 0.000000 9 N 7.608517 10.731139 12.731684 0.000000 10 C 3.230826 2.969177 4.488005 10.390353 0.000000 11 C 2.494415 4.447410 5.929783 10.046085 1.559950 12 C 3.586927 2.425691 3.605241 10.451323 1.545800 13 C 4.669364 3.409356 4.386123 11.829471 1.533406 14 C 3.018767 5.376484 7.009873 10.085510 2.550037 15 C 1.298392 4.884406 6.488542 8.867629 2.553567 16 C 5.519490 4.295944 4.659787 12.928726 2.574581 17 C 5.495349 3.689001 4.700557 12.221049 2.546864 18 C 1.376529 5.987992 7.756073 6.861727 4.435745 19 C 6.848956 5.214973 5.202579 14.223794 3.864203 20 C 6.830070 4.713899 5.236741 13.572977 3.841964 21 C 6.059085 2.196953 1.323571 12.313797 3.594823 22 C 2.313956 6.459964 7.932481 7.769754 4.805016 23 C 7.391137 5.364095 5.450265 14.493691 4.329297 24 C 2.453196 6.714600 8.615643 5.392295 5.549436 25 C 6.402969 1.322769 1.352565 11.777714 4.116794 26 C 3.743545 7.843939 9.629513 4.830628 6.819663 27 C 2.828232 6.591357 8.674616 4.831245 5.636083 28 C 4.877458 8.717842 10.571994 3.509213 7.924385 29 C 4.213328 7.605183 9.706448 3.509482 6.927488 30 C 5.069921 8.615026 10.611618 2.590980 7.975970 31 C 6.464216 9.753242 11.757004 1.162659 9.295168 32 H 3.327773 4.959248 6.082553 10.933730 2.142270 33 H 2.972916 2.730925 4.162128 9.479857 2.159789 34 H 4.067512 3.300840 3.916569 11.131372 2.193584 35 H 2.788840 5.287301 7.161559 9.302566 2.828770 36 H 4.057130 5.499130 6.959139 11.051080 2.764466 37 H 3.250599 6.381100 7.969264 10.119935 3.498861 38 H 3.788693 1.921181 4.050944 9.738514 1.932031 39 H 5.268543 3.538228 4.939753 11.520023 2.709102 40 H 7.580949 6.051503 5.757673 15.062934 4.726879 41 H 7.571711 5.289683 5.822841 13.981958 4.712020 42 H 6.410165 3.226026 2.152633 12.918134 4.004053 43 H 3.358003 7.318841 8.674678 7.741330 5.824187 44 H 7.105737 2.102383 2.149514 11.943377 4.950603 45 H 4.108441 8.208612 9.829401 5.631448 7.095625 46 H 2.446329 5.907466 8.069237 5.650480 4.877421 47 H 5.844271 9.638235 11.411347 3.492060 8.893965 48 H 4.841983 7.788971 9.953423 3.492752 7.268686 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066684 0.000000 15 C 1.504672 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813620 4.486530 17 C 3.570321 3.635426 1.396258 3.628593 4.915797 18 C 3.672370 4.449733 5.905515 4.275581 2.218702 19 C 4.435459 4.400197 2.450309 4.832916 5.824535 20 C 4.744224 4.800176 2.441079 4.681957 6.168686 21 C 4.896073 2.530906 3.609256 6.110984 5.431316 22 C 3.910869 4.571907 6.187055 4.756872 2.436331 23 C 5.069544 5.082687 2.795985 5.174688 6.526000 24 C 4.938420 5.578789 7.044893 5.326000 3.582464 25 C 5.634046 3.474952 4.213437 6.560414 6.142879 26 C 6.168991 6.680540 8.326503 6.619047 4.728366 27 C 5.218579 5.877644 7.077770 5.347074 4.120560 28 C 7.360382 7.819750 9.434156 7.689209 5.975579 29 C 6.580939 7.143376 8.347599 6.620809 5.505692 30 C 7.542186 8.027160 9.448576 7.694575 6.305292 31 C 8.916339 9.352450 10.749054 8.998917 7.715451 32 H 1.094343 2.812473 2.633323 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149373 2.579339 34 H 2.762724 1.089948 2.829994 4.230683 3.124378 35 H 2.165248 4.184882 3.537967 1.091002 2.743760 36 H 2.170609 4.234977 2.692160 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781441 3.745970 39 H 3.761867 3.869269 2.130343 3.645683 4.943534 40 H 5.145141 5.084881 3.426299 5.607620 6.464632 41 H 5.628966 5.707775 3.426356 5.390953 7.026907 42 H 5.086321 2.870353 3.919110 6.387115 5.615762 43 H 4.944826 5.449427 7.188716 5.797007 3.496176 44 H 6.481073 4.457951 5.010552 7.275150 6.979254 45 H 6.356978 6.822698 8.582457 6.942782 4.859621 46 H 4.565033 5.317267 6.248039 4.563387 3.713112 47 H 8.300168 8.702785 10.410589 8.673582 6.872191 48 H 7.043781 7.601263 8.608216 6.936118 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640080 6.814343 0.000000 19 C 1.384615 2.782718 7.998663 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744983 4.286244 6.826277 4.501580 4.967786 22 C 6.654360 7.289139 1.372954 8.007440 8.555816 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917028 7.797101 1.469654 9.266938 9.165016 25 C 4.877267 4.314793 7.252516 5.542622 5.040539 26 C 9.117320 9.143929 2.509723 10.483678 10.510547 27 C 8.133388 7.594758 2.481071 9.430580 8.962070 28 C 10.316491 10.141559 3.778462 11.674489 11.520286 29 C 9.454407 8.763516 3.760529 10.734625 10.120410 30 C 10.473077 9.976414 4.270775 11.793946 11.348625 31 C 11.819635 11.195296 5.699077 13.125803 12.557436 32 H 2.736674 3.856070 4.305599 3.967522 4.822783 33 H 4.135604 4.487382 3.628608 5.466149 5.742831 34 H 2.891524 4.123832 4.787063 4.167586 5.117538 35 H 4.548225 3.839412 4.089523 5.566479 4.988529 36 H 3.347289 3.002397 5.342224 4.128848 3.842418 37 H 4.527547 4.630487 4.294494 5.489177 5.574009 38 H 4.015339 2.893806 4.928734 5.069051 4.213438 39 H 3.351904 1.084164 6.606275 3.866821 2.148143 40 H 2.152417 3.866103 8.650481 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676442 4.781582 7.099518 4.361398 5.342860 43 H 7.572922 8.328524 2.219766 8.915303 9.581923 44 H 5.763140 4.862631 7.956960 6.323491 5.493190 45 H 9.229523 9.525915 2.744186 10.600637 10.868657 46 H 7.383906 6.649303 2.668700 8.633474 8.001662 47 H 11.240643 11.165007 4.653937 12.608536 12.543506 48 H 9.803665 8.856474 4.628107 11.027594 10.178071 21 22 23 24 25 21 C 0.000000 22 C 6.865968 0.000000 23 C 5.039465 8.844952 0.000000 24 C 7.828987 2.537099 9.800630 0.000000 25 C 2.089243 7.654421 5.589854 7.956724 0.000000 26 C 8.833078 3.023296 11.093472 1.402923 9.031417 27 C 8.045799 3.775601 9.771821 1.402355 7.827382 28 C 9.883716 4.406699 12.200162 2.424385 9.869833 29 C 9.184125 4.956927 11.006451 2.425259 8.776349 30 C 10.047688 5.215312 12.165925 2.801316 9.757636 31 C 11.279614 6.619986 13.437213 4.229636 10.841223 32 H 4.931869 4.210356 4.841038 5.685565 6.023747 33 H 3.201143 3.814252 6.125417 4.662343 3.870492 34 H 2.644258 4.596321 5.107550 6.056696 4.134341 35 H 6.394957 4.866509 5.723464 4.890038 6.515558 36 H 6.130152 5.780539 4.312260 6.390235 6.560701 37 H 6.992254 4.638549 5.929343 5.349396 7.579654 38 H 3.676305 5.656478 5.115916 5.626756 3.139002 39 H 4.673879 7.271888 3.372240 7.419847 4.259040 40 H 5.013020 8.508877 2.162160 9.982405 6.291571 41 H 5.752844 9.428321 2.144633 9.837039 5.505676 42 H 1.081205 6.933259 5.137444 8.216918 3.149026 43 H 7.602630 1.080619 9.816344 2.947143 8.460835 44 H 3.135009 8.473715 6.176467 8.520941 1.081465 45 H 8.945428 2.725234 11.329845 2.165019 9.368954 46 H 7.481181 4.041487 8.876009 2.146418 7.163483 47 H 10.712473 5.065775 13.185261 3.407462 10.756792 48 H 9.543751 5.899328 11.167066 3.408624 8.917826 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136970 8.074133 7.515917 8.388942 33 H 5.702744 5.023904 6.817054 6.258275 7.061747 34 H 7.053642 6.554362 8.282854 7.860833 8.644878 35 H 6.244509 4.653922 7.180335 5.843035 7.012797 36 H 7.699226 6.337769 8.754299 7.578879 8.706210 37 H 6.537069 5.503369 7.625879 6.756760 7.725912 38 H 6.923146 5.325940 7.787055 6.401806 7.563861 39 H 8.796049 7.039225 9.685848 8.115604 9.387399 40 H 11.140787 10.253477 12.380318 11.584968 12.589000 41 H 11.208843 9.502352 12.145385 10.582897 11.865026 42 H 9.154319 8.590536 10.284709 9.784612 10.576885 43 H 2.914561 4.322616 4.251003 5.322140 5.296578 44 H 9.593328 8.244655 10.320343 9.074174 10.085527 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381991 3.255962 0.000000 34 H 10.009037 2.600697 1.779371 0.000000 35 H 8.253050 3.058782 4.262089 4.741861 0.000000 36 H 9.983805 2.497252 4.715035 4.522366 1.776206 37 H 9.032212 2.474152 4.856140 4.871244 1.774243 38 H 8.734601 4.031691 2.595469 3.460912 3.485376 39 H 10.537636 4.316164 4.524805 4.583234 3.536805 40 H 13.947528 4.492454 6.144166 4.647957 6.436776 41 H 13.010795 5.802723 6.595950 6.117770 5.550460 42 H 11.854681 4.892620 3.584329 2.543418 6.828024 43 H 6.630580 5.142604 4.653969 5.377110 5.922953 44 H 11.073300 6.955244 4.764856 5.186556 7.110677 45 H 4.579426 6.841237 5.857523 7.035044 6.727606 46 H 4.595303 5.568495 4.590095 6.084926 3.764416 47 H 2.674648 8.952500 7.679109 9.101276 8.210233 48 H 2.674653 8.044135 6.782514 8.410822 6.042573 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.982823 4.816677 0.000000 39 H 3.161972 4.703487 2.407630 0.000000 40 H 4.931729 6.133624 6.047650 4.950171 0.000000 41 H 4.514282 6.281910 4.762546 2.499037 4.299195 42 H 6.394129 7.165872 4.506812 5.344464 4.652660 43 H 6.815837 5.598871 6.651079 8.332551 9.348728 44 H 7.244155 8.325831 3.662557 4.640792 7.107311 45 H 8.026548 6.781276 7.418359 9.290134 11.169112 46 H 5.484985 4.852765 4.466805 6.038837 9.507867 47 H 9.749721 8.557207 8.798576 10.735913 13.276559 48 H 7.810252 7.145150 6.522405 8.103581 11.935195 41 42 43 44 45 41 H 0.000000 42 H 6.217625 0.000000 43 H 10.473560 7.597278 0.000000 44 H 5.767596 4.166306 9.282425 0.000000 45 H 11.639678 9.144849 2.246489 10.012289 0.000000 46 H 8.494054 8.085679 4.795916 7.557510 4.296970 47 H 13.190959 11.066821 4.697756 11.212824 2.451857 48 H 10.535529 10.230366 6.345085 9.101678 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760235 0.0623325 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4218228905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2906 1149. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000550 -0.000002857 -0.000001941 2 9 0.000000322 -0.000002246 -0.000000628 3 9 -0.000000105 0.000001165 -0.000000191 4 8 -0.000000214 0.000001345 0.000000567 5 7 -0.000000201 -0.000000905 0.000002810 6 7 0.000000033 -0.000000154 -0.000001397 7 7 -0.000000173 0.000000260 0.000003476 8 7 -0.000000243 -0.000001209 0.000005057 9 7 -0.000000285 0.000002457 -0.000000040 10 6 -0.000000037 0.000000063 0.000000107 11 6 0.000000142 -0.000000392 -0.000001577 12 6 0.000000110 -0.000001339 0.000001218 13 6 -0.000000024 0.000000291 0.000000088 14 6 0.000000035 0.000001011 -0.000002639 15 6 0.000000116 -0.000001010 -0.000001510 16 6 0.000000064 -0.000000777 -0.000000578 17 6 -0.000000207 0.000001772 0.000000343 18 6 0.000000270 -0.000001074 -0.000001199 19 6 0.000000101 -0.000000566 -0.000000482 20 6 -0.000000261 0.000002077 0.000000244 21 6 0.000000041 -0.000001884 0.000003524 22 6 0.000000365 -0.000002564 -0.000001672 23 6 -0.000000130 0.000000849 0.000000002 24 6 0.000000120 -0.000000287 -0.000001119 25 6 -0.000000185 0.000000152 0.000004595 26 6 0.000000228 -0.000001133 -0.000001130 27 6 -0.000000098 0.000001240 -0.000000720 28 6 0.000000133 -0.000000381 -0.000000956 29 6 -0.000000187 0.000001953 -0.000000442 30 6 -0.000000107 0.000001129 -0.000000537 31 6 -0.000000246 0.000001875 -0.000000242 32 1 0.000000287 -0.000001274 -0.000001982 33 1 0.000000086 -0.000001404 0.000001334 34 1 0.000000258 -0.000002347 0.000000768 35 1 -0.000000104 0.000001912 -0.000002252 36 1 -0.000000002 0.000001427 -0.000002688 37 1 0.000000144 0.000000668 -0.000003803 38 1 -0.000000252 0.000001405 0.000001679 39 1 -0.000000358 0.000002680 0.000000601 40 1 0.000000236 -0.000001480 -0.000000767 41 1 -0.000000418 0.000003201 0.000000489 42 1 0.000000194 -0.000002878 0.000003075 43 1 0.000000534 -0.000003455 -0.000001876 44 1 -0.000000461 0.000001064 0.000005605 45 1 0.000000314 -0.000002326 -0.000001469 46 1 -0.000000184 0.000001856 -0.000000629 47 1 0.000000174 -0.000001052 -0.000000995 48 1 -0.000000371 0.000003142 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005605 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 0.000000192 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 92 DE= 1.41D-11 DEPred=-3.42D-12 R=-4.12D+00 Trust test=-4.12D+00 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00036 0.00195 0.00308 0.00362 0.00485 Eigenvalues --- 0.00570 0.01005 0.01249 0.01423 0.01522 Eigenvalues --- 0.01812 0.01928 0.01966 0.02066 0.02074 Eigenvalues --- 0.02137 0.02158 0.02165 0.02172 0.02200 Eigenvalues --- 0.02204 0.02210 0.02219 0.02238 0.02240 Eigenvalues --- 0.02253 0.02269 0.02277 0.02296 0.02486 Eigenvalues --- 0.02523 0.02770 0.02932 0.03905 0.04743 Eigenvalues --- 0.04850 0.04964 0.05531 0.05615 0.05702 Eigenvalues --- 0.05772 0.05919 0.06424 0.06763 0.07296 Eigenvalues --- 0.07613 0.08192 0.08964 0.09299 0.12295 Eigenvalues --- 0.13469 0.14703 0.15272 0.15934 0.15986 Eigenvalues --- 0.16001 0.16004 0.16010 0.16019 0.16032 Eigenvalues --- 0.16050 0.16135 0.16616 0.16840 0.17197 Eigenvalues --- 0.17974 0.18653 0.19949 0.21110 0.21956 Eigenvalues --- 0.22528 0.22851 0.23218 0.23733 0.24134 Eigenvalues --- 0.24388 0.24584 0.24888 0.25000 0.25063 Eigenvalues --- 0.25286 0.25859 0.25998 0.26693 0.27755 Eigenvalues --- 0.28249 0.28536 0.29376 0.30887 0.31816 Eigenvalues --- 0.32263 0.33107 0.33843 0.34451 0.34489 Eigenvalues --- 0.34557 0.34590 0.34795 0.35148 0.35285 Eigenvalues --- 0.35408 0.35437 0.35466 0.35524 0.35583 Eigenvalues --- 0.35615 0.35717 0.35914 0.36165 0.36224 Eigenvalues --- 0.37334 0.41306 0.42100 0.42849 0.42926 Eigenvalues --- 0.43232 0.44376 0.45415 0.46299 0.46385 Eigenvalues --- 0.46651 0.46875 0.47620 0.47709 0.48132 Eigenvalues --- 0.48943 0.49554 0.50426 0.52212 0.53352 Eigenvalues --- 0.53676 0.55519 0.56777 0.57785 0.61589 Eigenvalues --- 0.62818 0.66497 1.27104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.72366796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14254 0.85746 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 -0.00000 0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 0.00000 0.00000 -0.00000 0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 -0.00000 0.00000 -0.00000 2.65393 R6 1.84544 0.00000 -0.00000 0.00000 -0.00000 1.84544 R7 2.55028 0.00000 -0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 0.00000 -0.00000 0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45361 0.00000 -0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 0.00000 -0.00000 2.50119 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 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 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 0.00000 -0.00000 2.63649 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 2.06552 0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 0.00000 -0.00000 0.00000 2.61654 R30 2.62893 0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 0.00000 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-0.00016 D114 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 -0.00000 0.00000 3.14041 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 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 0.000189 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.859563D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701772 2.561314 2 9 0 -3.564247 -1.135658 1.728423 3 9 0 -6.998801 -1.092804 -1.443561 4 8 0 -0.864751 0.296280 -1.249958 5 7 0 -2.135520 2.031954 0.742242 6 7 0 1.550925 -1.020043 0.227142 7 7 0 -1.833464 2.739981 -0.366248 8 7 0 -3.515251 3.729880 0.759066 9 7 0 8.659195 0.911964 -1.677955 10 6 0 -1.554881 -0.207054 -0.135185 11 6 0 -0.884129 -1.560262 0.255157 12 6 0 -1.433971 0.798780 1.032366 13 6 0 -3.029925 -0.450649 -0.476127 14 6 0 -0.801607 -2.504704 -0.945168 15 6 0 0.479666 -1.381924 0.865318 16 6 0 -3.962320 -0.898758 0.460005 17 6 0 -3.507816 -0.232452 -1.769784 18 6 0 2.650897 -0.965758 1.052943 19 6 0 -5.297008 -1.122081 0.166933 20 6 0 -4.838942 -0.442695 -2.115109 21 6 0 -3.139755 2.632603 1.396895 22 6 0 2.402111 -1.304618 2.359956 23 6 0 -5.712464 -0.884499 -1.134377 24 6 0 3.947696 -0.566701 0.488188 25 6 0 -2.690740 3.745944 -0.313015 26 6 0 5.110916 -0.519165 1.271037 27 6 0 4.033286 -0.222387 -0.868544 28 6 0 6.322941 -0.139932 0.719963 29 6 0 5.240455 0.158370 -1.431429 30 6 0 6.394710 0.201812 -0.638258 31 6 0 7.643023 0.593312 -1.211444 32 1 0 -1.525465 -2.012167 1.018082 33 1 0 -0.376780 1.029776 1.186563 34 1 0 -1.850129 0.392414 1.954139 35 1 0 -0.146595 -2.087133 -1.711249 36 1 0 -1.792580 -2.665231 -1.377418 37 1 0 -0.401451 -3.472652 -0.632675 38 1 0 -1.066351 1.250172 -1.305900 39 1 0 -2.801649 0.105030 -2.520014 40 1 0 -5.984064 -1.468839 0.929531 41 1 0 -5.197502 -0.270194 -3.123572 42 1 0 -3.552462 2.246636 2.318691 43 1 0 3.084733 -1.344365 3.196726 44 1 0 -2.712110 4.513926 -1.074141 45 1 0 5.076421 -0.781554 2.323161 46 1 0 3.134890 -0.257851 -1.474225 47 1 0 7.216261 -0.107053 1.334357 48 1 0 5.295629 0.422938 -2.482066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430784 0.000000 3 F 8.744291 4.675413 0.000000 4 O 4.596441 4.267140 6.292346 0.000000 5 N 5.057593 3.612143 6.180077 2.931941 0.000000 6 N 2.560016 5.332185 8.711737 3.122502 4.813511 7 N 5.914138 4.733269 6.521622 2.773269 1.349552 8 N 7.137799 4.961402 6.343892 4.780265 2.187897 9 N 9.346089 12.853354 15.787555 9.553418 11.119245 10 C 3.849727 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835002 12 C 3.655498 2.960510 6.377746 2.405311 1.448123 13 C 5.008343 2.369553 4.135248 2.417581 2.906493 14 C 3.917827 4.081000 6.375506 2.818226 5.020751 15 C 1.747025 4.142322 7.832112 3.016325 4.302197 16 C 5.222228 1.350359 3.589072 3.734571 3.464957 17 C 6.249093 3.613366 3.610208 2.745100 3.649795 18 C 2.535378 6.254051 9.968217 4.388151 5.656199 19 C 6.530108 2.332573 2.343213 4.864590 4.502658 20 C 7.395733 4.108258 2.353425 4.133856 4.647239 21 C 5.939470 3.806559 6.069521 4.199986 1.340835 22 C 1.710515 6.002067 10.143409 5.125108 5.860017 23 C 7.489785 3.587972 1.339272 4.990783 4.982160 24 C 3.975909 7.634867 11.128084 5.188982 6.619899 25 C 7.055636 5.362884 6.576550 4.014011 2.087965 26 C 4.698510 8.709060 12.423501 6.536740 7.700563 27 C 4.972800 8.080892 11.081301 4.940168 6.762459 28 C 6.072993 9.988241 13.529879 7.465506 8.732877 29 C 6.289769 9.443619 12.303047 6.109458 7.914554 30 C 6.761451 10.323316 13.480011 7.285800 8.832895 31 C 8.185782 11.714737 14.740417 8.513045 10.075043 32 H 2.767354 2.330125 6.071435 3.302950 4.099166 33 H 3.259174 3.891358 7.434653 2.590901 2.072425 34 H 3.393806 2.307413 6.345003 3.353573 2.058697 35 H 4.382716 4.941356 6.929147 2.531638 5.190598 36 H 4.786385 3.889042 5.438901 3.106068 5.164698 37 H 3.829457 4.586896 7.060187 3.847146 5.932797 38 H 5.193315 4.597694 6.379847 0.976566 2.439096 39 H 6.457762 4.491111 4.495514 2.324047 3.846957 40 H 6.933417 2.569971 2.608191 5.837224 5.205951 41 H 8.351461 5.192148 2.596884 4.754372 5.442438 42 H 5.845073 3.433434 6.097840 4.874725 2.130494 43 H 2.445364 6.812372 11.102847 6.169533 6.683941 44 H 7.990094 6.363828 7.067363 4.607840 3.129200 45 H 4.429052 8.668347 12.652907 7.016154 7.901089 46 H 4.904637 7.477027 10.168076 4.044067 6.158989 47 H 6.771537 10.836636 14.517457 8.493770 9.611543 48 H 7.113904 9.932514 12.430968 6.283662 8.258756 6 7 8 9 10 6 N 0.000000 7 N 5.093523 0.000000 8 N 6.964973 2.252696 0.000000 9 N 7.608518 10.731175 12.731726 0.000000 10 C 3.230830 2.969177 4.488004 10.390365 0.000000 11 C 2.494415 4.447411 5.929783 10.046086 1.559951 12 C 3.586935 2.425691 3.605241 10.451347 1.545800 13 C 4.669366 3.409356 4.386122 11.829481 1.533406 14 C 3.018764 5.376485 7.009872 10.085503 2.550037 15 C 1.298392 4.884406 6.488542 8.867630 2.553567 16 C 5.519493 4.295945 4.659785 12.928736 2.574581 17 C 5.495350 3.689001 4.700554 12.221059 2.546864 18 C 1.376529 5.987996 7.756078 6.861727 4.435746 19 C 6.848958 5.214973 5.202577 14.223803 3.864203 20 C 6.830071 4.713898 5.236737 13.572985 3.841964 21 C 6.059094 2.196953 1.323571 12.313835 3.594822 22 C 2.313956 6.459958 7.932477 7.769753 4.805014 23 C 7.391138 5.364095 5.450262 14.493700 4.329297 24 C 2.453197 6.714612 8.615658 5.392295 5.549441 25 C 6.402978 1.322769 1.352565 11.777756 4.116794 26 C 3.743546 7.843924 9.629499 4.830628 6.819657 27 C 2.828233 6.591409 8.674672 4.831245 5.636104 28 C 4.877459 8.717838 10.571991 3.509213 7.924384 29 C 4.213329 7.605238 9.706510 3.509482 6.927508 30 C 5.069922 8.615053 10.611650 2.590980 7.975980 31 C 6.464218 9.753274 11.757042 1.162659 9.295180 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972927 2.730925 4.162128 9.479884 2.159789 34 H 4.067521 3.300840 3.916568 11.131394 2.193584 35 H 2.788837 5.287303 7.161559 9.302560 2.828770 36 H 4.057127 5.499131 6.959138 11.051074 2.764467 37 H 3.250592 6.381101 7.969264 10.119920 3.498861 38 H 3.788697 1.921182 4.050944 9.738535 1.932031 39 H 5.268544 3.538228 4.939750 11.520032 2.709102 40 H 7.580951 6.051503 5.757671 15.062943 4.726879 41 H 7.571712 5.289682 5.822837 13.981965 4.712020 42 H 6.410174 3.226026 2.152633 12.918169 4.004052 43 H 3.358003 7.318834 8.674672 7.741329 5.824185 44 H 7.105746 2.102383 2.149514 11.943421 4.950603 45 H 4.108442 8.208570 9.829356 5.631448 7.095610 46 H 2.446330 5.907550 8.069322 5.650480 4.877454 47 H 5.844272 9.638215 11.411326 3.492060 8.893958 48 H 4.841984 7.789052 9.953512 3.492752 7.268715 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066683 0.000000 15 C 1.504672 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813617 4.486531 17 C 3.570322 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449737 5.905516 4.275580 2.218702 19 C 4.435459 4.400198 2.450309 4.832913 5.824536 20 C 4.744225 4.800176 2.441079 4.681957 6.168686 21 C 4.896073 2.530906 3.609254 6.110983 5.431317 22 C 3.910869 4.571903 6.187054 4.756874 2.436331 23 C 5.069544 5.082687 2.795985 5.174686 6.526000 24 C 4.938420 5.578800 7.044896 5.325997 3.582464 25 C 5.634046 3.474952 4.213436 6.560415 6.142879 26 C 6.168992 6.680531 8.326498 6.619053 4.728366 27 C 5.218580 5.877682 7.077785 5.347058 4.120561 28 C 7.360383 7.819748 9.434155 7.689213 5.975579 29 C 6.580941 7.143414 8.347615 6.620794 5.505694 30 C 7.542187 8.027179 9.448584 7.694570 6.305293 31 C 8.916340 9.352472 10.749064 8.998910 7.715452 32 H 1.094343 2.812472 2.633324 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149374 2.579340 34 H 2.762724 1.089948 2.829995 4.230683 3.124380 35 H 2.165248 4.184883 3.537965 1.091002 2.743760 36 H 2.170609 4.234977 2.692159 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781443 3.745969 39 H 3.761868 3.869268 2.130343 3.645685 4.943534 40 H 5.145141 5.084881 3.426299 5.607617 6.464633 41 H 5.628967 5.707774 3.426356 5.390953 7.026907 42 H 5.086320 2.870353 3.919107 6.387113 5.615763 43 H 4.944826 5.449423 7.188715 5.797009 3.496176 44 H 6.481073 4.457951 5.010552 7.275151 6.979254 45 H 6.356978 6.822669 8.582444 6.942797 4.859620 46 H 4.565035 5.317326 6.248064 4.563360 3.713114 47 H 8.300169 8.702773 10.410583 8.673591 6.872191 48 H 7.043782 7.601316 8.608239 6.936096 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640082 6.814343 0.000000 19 C 1.384615 2.782718 7.998665 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286241 6.826283 4.501578 4.967783 22 C 6.654360 7.289137 1.372954 8.007440 8.555814 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917032 7.797103 1.469654 9.266942 9.165018 25 C 4.877267 4.314791 7.252521 5.542621 5.040537 26 C 9.117317 9.143924 2.509723 10.483676 10.510543 27 C 8.133402 7.594772 2.481072 9.430592 8.962081 28 C 10.316491 10.141558 3.778462 11.674489 11.520284 29 C 9.454422 8.763530 3.760529 10.734637 10.120422 30 C 10.473085 9.976421 4.270776 11.793952 11.348631 31 C 11.819645 11.195305 5.699077 13.125811 12.557444 32 H 2.736674 3.856072 4.305599 3.967524 4.822785 33 H 4.135605 4.487382 3.628614 5.466149 5.742830 34 H 2.891524 4.123832 4.787068 4.167587 5.117538 35 H 4.548223 3.839411 4.089523 5.566476 4.988527 36 H 3.347285 3.002399 5.342223 4.128844 3.842418 37 H 4.527545 4.630488 4.294491 5.489175 5.574009 38 H 4.015340 2.893806 4.928734 5.069051 4.213438 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650483 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676439 4.781579 7.099525 4.361394 5.342856 43 H 7.572923 8.328522 2.219766 8.915304 9.581922 44 H 5.763140 4.862630 7.956964 6.323491 5.493188 45 H 9.229513 9.525903 2.744185 10.600628 10.868647 46 H 7.383927 6.649326 2.668701 8.633493 8.001681 47 H 11.240639 11.165001 4.653936 12.608532 12.543501 48 H 9.803686 8.856496 4.628107 11.027613 10.178090 21 22 23 24 25 21 C 0.000000 22 C 6.865964 0.000000 23 C 5.039462 8.844952 0.000000 24 C 7.829001 2.537099 9.800633 0.000000 25 C 2.089243 7.654415 5.589852 7.956737 0.000000 26 C 8.833066 3.023295 11.093469 1.402923 9.031402 27 C 8.045850 3.775602 9.771832 1.402355 7.827438 28 C 9.883714 4.406698 12.200161 2.424385 9.869829 29 C 9.184180 4.956927 11.006463 2.425259 8.776411 30 C 10.047717 5.215311 12.165931 2.801316 9.757667 31 C 11.279647 6.619985 13.437221 4.229637 10.841260 32 H 4.931867 4.210356 4.841040 5.685565 6.023746 33 H 3.201144 3.814247 6.125417 4.662356 3.870492 34 H 2.644258 4.596319 5.107550 6.056706 4.134341 35 H 6.394956 4.866511 5.723461 4.890036 6.515559 36 H 6.130150 5.780541 4.312258 6.390233 6.560702 37 H 6.992253 4.638552 5.929342 5.349389 7.579654 38 H 3.676305 5.656472 5.115916 5.626762 3.139003 39 H 4.673876 7.271886 3.372240 7.419849 4.259038 40 H 5.013018 8.508878 2.162160 9.982409 6.291571 41 H 5.752840 9.428320 2.144633 9.837041 5.505674 42 H 1.081205 6.933257 5.137440 8.216932 3.149026 43 H 7.602626 1.080619 9.816344 2.947142 8.460829 44 H 3.135009 8.473709 6.176467 8.520955 1.081465 45 H 8.945388 2.725231 11.329836 2.165019 9.368908 46 H 7.481258 4.041489 8.876026 2.146418 7.163571 47 H 10.712455 5.065774 13.185257 3.407462 10.756770 48 H 9.543828 5.899328 11.167083 3.408624 8.917916 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074133 7.515917 8.388942 33 H 5.702733 5.023949 6.817052 6.258319 7.061769 34 H 7.053634 6.554395 8.282854 7.860867 8.644896 35 H 6.244516 4.653905 7.180340 5.843020 7.012792 36 H 7.699232 6.337756 8.754303 7.578866 8.706205 37 H 6.537079 5.503340 7.625884 6.756732 7.725900 38 H 6.923134 5.325975 7.787050 6.401842 7.563877 39 H 8.796043 7.039239 9.685845 8.115620 9.387406 40 H 11.140785 10.253488 12.380319 11.584980 12.589007 41 H 11.208838 9.502362 12.145383 10.582908 11.865031 42 H 9.154308 8.590583 10.284709 9.784663 10.576913 43 H 2.914559 4.322616 4.251001 5.322140 5.296576 44 H 9.593311 8.244714 10.320337 9.074239 10.085559 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382016 3.255961 0.000000 34 H 10.009057 2.600696 1.779371 0.000000 35 H 8.253044 3.058782 4.262091 4.741862 0.000000 36 H 9.983800 2.497251 4.715036 4.522365 1.776205 37 H 9.032198 2.474152 4.856141 4.871244 1.774243 38 H 8.734620 4.031691 2.595468 3.460912 3.485378 39 H 10.537644 4.316166 4.524805 4.583234 3.536805 40 H 13.947536 4.492455 6.144166 4.647957 6.436773 41 H 13.010802 5.802725 6.595949 6.117770 5.550458 42 H 11.854713 4.892617 3.584329 2.543418 6.828023 43 H 6.630579 5.142604 4.653964 5.377108 5.922955 44 H 11.073340 6.955244 4.764856 5.186555 7.110679 45 H 4.579426 6.841238 5.857488 7.035017 6.727621 46 H 4.595302 5.568494 4.590164 6.084977 3.764384 47 H 2.674648 8.952501 7.679095 9.101265 8.210243 48 H 2.674653 8.044134 6.782574 8.410868 6.042550 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982825 4.816678 0.000000 39 H 3.161975 4.703488 2.407630 0.000000 40 H 4.931724 6.133622 6.047650 4.950171 0.000000 41 H 4.514283 6.281911 4.762546 2.499037 4.299195 42 H 6.394126 7.165870 4.506812 5.344461 4.652657 43 H 6.815839 5.598875 6.651073 8.332548 9.348730 44 H 7.244157 8.325832 3.662558 4.640790 7.107311 45 H 8.026562 6.781302 7.418331 9.290121 11.169104 46 H 5.484961 4.852716 4.466866 6.038861 9.507883 47 H 9.749729 8.557220 8.798562 10.735906 13.276556 48 H 7.810232 7.145109 6.522459 8.103604 11.935212 41 42 43 44 45 41 H 0.000000 42 H 6.217621 0.000000 43 H 10.473558 7.597276 0.000000 44 H 5.767594 4.166306 9.282418 0.000000 45 H 11.639668 9.144811 2.246485 10.012242 0.000000 46 H 8.494071 8.085749 4.795917 7.557601 4.296970 47 H 13.190954 11.066805 4.697753 11.212800 2.451857 48 H 10.535547 10.230437 6.345085 9.101775 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760239 0.0623323 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4213883628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 929. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2287 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 929. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2376 2238. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000394 -0.000002929 -0.000001854 2 9 0.000000318 -0.000002235 -0.000000677 3 9 -0.000000093 0.000001165 -0.000000170 4 8 -0.000000207 0.000001335 0.000000562 5 7 0.000000082 -0.000001070 0.000002592 6 7 0.000000156 -0.000000181 -0.000001162 7 7 -0.000000295 0.000000338 0.000003471 8 7 -0.000000122 -0.000001072 0.000004766 9 7 -0.000000320 0.000002470 -0.000000022 10 6 0.000000054 0.000000070 0.000000066 11 6 0.000000154 -0.000000392 -0.000001548 12 6 0.000000087 -0.000001307 0.000001214 13 6 0.000000018 0.000000333 -0.000000000 14 6 0.000000039 0.000001014 -0.000002646 15 6 0.000000288 -0.000000933 -0.000001627 16 6 0.000000111 -0.000000830 -0.000000303 17 6 -0.000000315 0.000001767 0.000000216 18 6 0.000000145 -0.000001024 -0.000001505 19 6 0.000000027 -0.000000567 -0.000000488 20 6 -0.000000239 0.000002062 0.000000301 21 6 -0.000000085 -0.000001728 0.000003583 22 6 0.000000470 -0.000002528 -0.000001760 23 6 -0.000000108 0.000000900 -0.000000166 24 6 0.000000089 -0.000000327 -0.000001038 25 6 -0.000000278 0.000000060 0.000004826 26 6 0.000000132 -0.000001150 -0.000001225 27 6 -0.000000163 0.000001214 -0.000000585 28 6 0.000000092 -0.000000460 -0.000000818 29 6 -0.000000311 0.000001984 -0.000000493 30 6 -0.000000150 0.000001118 -0.000000479 31 6 -0.000000024 0.000001927 -0.000000348 32 1 0.000000246 -0.000001291 -0.000001962 33 1 0.000000095 -0.000001404 0.000001334 34 1 0.000000219 -0.000002387 0.000000824 35 1 -0.000000101 0.000001923 -0.000002245 36 1 -0.000000028 0.000001430 -0.000002693 37 1 0.000000142 0.000000670 -0.000003796 38 1 -0.000000268 0.000001397 0.000001695 39 1 -0.000000345 0.000002662 0.000000625 40 1 0.000000225 -0.000001479 -0.000000741 41 1 -0.000000403 0.000003188 0.000000525 42 1 0.000000144 -0.000002937 0.000003211 43 1 0.000000538 -0.000003464 -0.000001832 44 1 -0.000000455 0.000001011 0.000005639 45 1 0.000000358 -0.000002368 -0.000001495 46 1 -0.000000168 0.000001904 -0.000000614 47 1 0.000000215 -0.000001084 -0.000001012 48 1 -0.000000358 0.000003205 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 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 0.000000184 RMS 0.000000046 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 93 DE= 3.96D-11 DEPred=-1.86D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00042 0.00208 0.00289 0.00370 0.00471 Eigenvalues --- 0.00566 0.01003 0.01243 0.01426 0.01527 Eigenvalues --- 0.01811 0.01929 0.01967 0.02065 0.02074 Eigenvalues --- 0.02137 0.02152 0.02164 0.02172 0.02200 Eigenvalues --- 0.02205 0.02209 0.02223 0.02238 0.02239 Eigenvalues --- 0.02254 0.02270 0.02277 0.02297 0.02488 Eigenvalues --- 0.02524 0.02771 0.02925 0.03906 0.04776 Eigenvalues --- 0.04877 0.04971 0.05540 0.05613 0.05699 Eigenvalues --- 0.05757 0.05928 0.06438 0.06746 0.07243 Eigenvalues --- 0.07578 0.08197 0.08855 0.09290 0.12234 Eigenvalues --- 0.13317 0.14470 0.15109 0.15916 0.15983 Eigenvalues --- 0.15999 0.16004 0.16009 0.16018 0.16030 Eigenvalues --- 0.16048 0.16145 0.16625 0.16770 0.17163 Eigenvalues --- 0.18011 0.18668 0.19566 0.21116 0.21885 Eigenvalues --- 0.22514 0.22840 0.23205 0.23691 0.24129 Eigenvalues --- 0.24360 0.24613 0.24845 0.24993 0.25085 Eigenvalues --- 0.25286 0.25836 0.25866 0.26654 0.27837 Eigenvalues --- 0.28156 0.28373 0.29368 0.31016 0.31806 Eigenvalues --- 0.32253 0.32985 0.33743 0.34450 0.34488 Eigenvalues --- 0.34555 0.34618 0.34797 0.35135 0.35244 Eigenvalues --- 0.35408 0.35436 0.35459 0.35523 0.35590 Eigenvalues --- 0.35615 0.35732 0.35900 0.36147 0.36192 Eigenvalues --- 0.37300 0.41278 0.42058 0.42647 0.43002 Eigenvalues --- 0.43233 0.44257 0.45309 0.46280 0.46414 Eigenvalues --- 0.46662 0.46889 0.47616 0.47710 0.48103 Eigenvalues --- 0.48909 0.49621 0.50436 0.52281 0.53339 Eigenvalues --- 0.53610 0.55658 0.56531 0.57654 0.61464 Eigenvalues --- 0.62845 0.66039 1.27014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-4.57900952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39287 0.60713 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 -0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 0.00000 -0.00000 0.00000 3.23241 R3 2.55181 0.00000 -0.00000 0.00000 0.00000 2.55181 R4 2.53086 -0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 -0.00000 0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 -0.00000 0.00000 0.00000 2.61654 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 2.62016 0.00000 0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 -0.00000 -0.00000 0.00000 0.00000 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 2.04207 0.00000 0.00000 -0.00000 0.00000 2.04207 R40 2.65114 -0.00000 -0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 -0.00000 -0.00000 0.00000 0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 0.00000 0.00000 0.00000 0.00000 2.64785 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69913 0.00000 0.00000 0.00000 0.00000 2.69914 A1 1.56373 -0.00000 0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 -0.00000 0.00000 0.00000 1.86931 A3 2.09774 -0.00000 -0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 -0.00000 -0.00000 0.00000 0.00000 1.91096 A5 2.27378 0.00000 0.00000 -0.00000 0.00000 2.27378 A6 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90864 -0.00000 -0.00000 0.00000 -0.00000 1.90864 A14 1.92468 -0.00000 0.00000 -0.00000 0.00000 1.92468 A15 1.94170 -0.00000 -0.00000 0.00000 0.00000 1.94170 A16 1.96967 0.00000 0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 0.00000 0.00000 -0.00000 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0.00000 0.00514 D25 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D26 0.00782 0.00000 -0.00000 0.00000 0.00000 0.00782 D27 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 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 -0.92382 0.00000 0.00000 -0.00000 -0.00000 -0.92382 D31 1.24464 -0.00000 0.00000 -0.00000 -0.00000 1.24464 D32 -2.99029 0.00000 0.00000 -0.00000 -0.00000 -2.99030 D33 -2.99435 0.00000 0.00000 -0.00000 -0.00000 -2.99435 D34 -0.82589 -0.00000 0.00000 -0.00000 -0.00000 -0.82589 D35 1.22236 0.00000 0.00000 -0.00000 -0.00000 1.22236 D36 1.17278 0.00000 0.00000 -0.00000 -0.00000 1.17278 D37 -2.94194 -0.00000 0.00000 -0.00000 -0.00000 -2.94194 D38 -0.89369 0.00000 0.00000 -0.00000 -0.00000 -0.89369 D39 1.16673 -0.00000 -0.00000 0.00000 -0.00000 1.16673 D40 -0.91777 0.00000 -0.00000 0.00000 -0.00000 -0.91777 D41 -3.01880 -0.00000 -0.00000 0.00000 -0.00000 -3.01880 D42 -3.06523 -0.00000 -0.00000 0.00000 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0.00300 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 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D86 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D87 -3.14024 -0.00000 -0.00000 0.00000 -0.00000 -3.14025 D88 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D89 -3.11788 0.00000 0.00002 0.00000 0.00002 -3.11785 D90 0.02397 0.00000 0.00002 0.00000 0.00002 0.02400 D91 0.02266 0.00000 0.00002 0.00000 0.00003 0.02268 D92 -3.11868 0.00000 0.00002 0.00000 0.00003 -3.11865 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 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D96 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 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D115 3.14041 -0.00000 -0.00000 0.00000 0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D122 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 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 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.550971D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701766 2.561320 2 9 0 -3.564249 -1.135654 1.728425 3 9 0 -6.998799 -1.092809 -1.443564 4 8 0 -0.864749 0.296278 -1.249957 5 7 0 -2.135521 2.031955 0.742238 6 7 0 1.550925 -1.020042 0.227146 7 7 0 -1.833462 2.739981 -0.366253 8 7 0 -3.515253 3.729881 0.759055 9 7 0 8.659193 0.911965 -1.677959 10 6 0 -1.554881 -0.207054 -0.135183 11 6 0 -0.884129 -1.560261 0.255162 12 6 0 -1.433972 0.798782 1.032365 13 6 0 -3.029924 -0.450650 -0.476126 14 6 0 -0.801607 -2.504707 -0.945160 15 6 0 0.479666 -1.381921 0.865323 16 6 0 -3.962320 -0.898758 0.460005 17 6 0 -3.507814 -0.232456 -1.769784 18 6 0 2.650897 -0.965756 1.052946 19 6 0 -5.297008 -1.122082 0.166932 20 6 0 -4.838940 -0.442700 -2.115110 21 6 0 -3.139758 2.632605 1.396887 22 6 0 2.402112 -1.304613 2.359959 23 6 0 -5.712462 -0.884503 -1.134379 24 6 0 3.947696 -0.566701 0.488189 25 6 0 -2.690739 3.745943 -0.313023 26 6 0 5.110923 -0.519192 1.271030 27 6 0 4.033279 -0.222360 -0.868537 28 6 0 6.322947 -0.139959 0.719955 29 6 0 5.240447 0.158398 -1.431423 30 6 0 6.394709 0.201813 -0.638259 31 6 0 7.643021 0.593314 -1.211447 32 1 0 -1.525465 -2.012163 1.018089 33 1 0 -0.376782 1.029779 1.186563 34 1 0 -1.850131 0.392419 1.954139 35 1 0 -0.146595 -2.087137 -1.711242 36 1 0 -1.792580 -2.665235 -1.377409 37 1 0 -0.401450 -3.472654 -0.632665 38 1 0 -1.066349 1.250169 -1.305901 39 1 0 -2.801646 0.105024 -2.520014 40 1 0 -5.984064 -1.468839 0.929530 41 1 0 -5.197498 -0.270201 -3.123574 42 1 0 -3.552468 2.246639 2.318682 43 1 0 3.084734 -1.344357 3.196730 44 1 0 -2.712108 4.513925 -1.074151 45 1 0 5.076433 -0.781605 2.323148 46 1 0 3.134878 -0.257804 -1.474212 47 1 0 7.216272 -0.107102 1.334343 48 1 0 5.295616 0.422988 -2.482055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430787 0.000000 3 F 8.744293 4.675412 0.000000 4 O 4.596441 4.267140 6.292346 0.000000 5 N 5.057595 3.612144 6.180078 2.931941 0.000000 6 N 2.560016 5.332186 8.711736 3.122501 4.813511 7 N 5.914138 4.733270 6.521625 2.773269 1.349552 8 N 7.137801 4.961402 6.343892 4.780264 2.187897 9 N 9.346088 12.853354 15.787551 9.553414 11.119243 10 C 3.849727 2.893596 5.668569 1.404402 2.473899 11 C 2.830306 3.087691 6.363441 2.390083 3.835002 12 C 3.655499 2.960511 6.377746 2.405311 1.448123 13 C 5.008345 2.369553 4.135248 2.417581 2.906493 14 C 3.917827 4.080999 6.375504 2.818227 5.020751 15 C 1.747025 4.142323 7.832112 3.016325 4.302198 16 C 5.222230 1.350359 3.589072 3.734571 3.464957 17 C 6.249094 3.613366 3.610208 2.745099 3.649795 18 C 2.535378 6.254053 9.968217 4.388150 5.656201 19 C 6.530110 2.332573 2.343213 4.864590 4.502658 20 C 7.395734 4.108258 2.353425 4.133856 4.647239 21 C 5.939473 3.806558 6.069520 4.199985 1.340835 22 C 1.710515 6.002070 10.143410 5.125108 5.860019 23 C 7.489787 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634868 11.128082 5.188980 6.619900 25 C 7.055636 5.362884 6.576552 4.014010 2.087965 26 C 4.698510 8.709067 12.423503 6.536744 7.700579 27 C 4.972799 8.080888 11.081295 4.940157 6.762442 28 C 6.072993 9.988247 13.529880 7.465510 8.732891 29 C 6.289768 9.443616 12.303041 6.109449 7.914538 30 C 6.761451 10.323316 13.480008 7.285797 8.832894 31 C 8.185782 11.714738 14.740414 8.513042 10.075042 32 H 2.767354 2.330125 6.071436 3.302950 4.099166 33 H 3.259175 3.891358 7.434653 2.590901 2.072425 34 H 3.393808 2.307413 6.345004 3.353573 2.058697 35 H 4.382716 4.941354 6.929144 2.531639 5.190598 36 H 4.786384 3.889040 5.438899 3.106070 5.164698 37 H 3.829456 4.586895 7.060186 3.847147 5.932797 38 H 5.193315 4.597694 6.379849 0.976566 2.439096 39 H 6.457762 4.491112 4.495514 2.324046 3.846957 40 H 6.933420 2.569971 2.608191 5.837224 5.205951 41 H 8.351462 5.192148 2.596884 4.754372 5.442438 42 H 5.845077 3.433432 6.097837 4.874723 2.130494 43 H 2.445364 6.812375 11.102849 6.169532 6.683942 44 H 7.990094 6.363829 7.067365 4.607840 3.129200 45 H 4.429052 8.668358 12.652912 7.016164 7.901119 46 H 4.904637 7.477018 10.168067 4.044047 6.158957 47 H 6.771537 10.836644 14.517460 8.493776 9.611565 48 H 7.113904 9.932507 12.430959 6.283647 8.258730 6 7 8 9 10 6 N 0.000000 7 N 5.093522 0.000000 8 N 6.964973 2.252696 0.000000 9 N 7.608518 10.731170 12.731725 0.000000 10 C 3.230830 2.969178 4.488004 10.390363 0.000000 11 C 2.494415 4.447411 5.929782 10.046086 1.559951 12 C 3.586936 2.425691 3.605241 10.451347 1.545800 13 C 4.669366 3.409358 4.386121 11.829479 1.533406 14 C 3.018764 5.376486 7.009872 10.085503 2.550037 15 C 1.298392 4.884405 6.488543 8.867630 2.553567 16 C 5.519493 4.295947 4.659785 12.928735 2.574581 17 C 5.495349 3.689002 4.700553 12.221055 2.546864 18 C 1.376529 5.987995 7.756081 6.861727 4.435746 19 C 6.848958 5.214975 5.202576 14.223801 3.864204 20 C 6.830070 4.713901 5.236736 13.572980 3.841964 21 C 6.059095 2.196953 1.323571 12.313835 3.594821 22 C 2.313956 6.459958 7.932479 7.769753 4.805014 23 C 7.391137 5.364097 5.450262 14.493696 4.329297 24 C 2.453197 6.714611 8.615660 5.392295 5.549440 25 C 6.402977 1.322769 1.352565 11.777752 4.116794 26 C 3.743545 7.843939 9.629520 4.830628 6.819663 27 C 2.828233 6.591389 8.674653 4.831245 5.636096 28 C 4.877459 8.717850 10.572009 3.509213 7.924389 29 C 4.213329 7.605218 9.706491 3.509482 6.927501 30 C 5.069921 8.615050 10.611649 2.590980 7.975979 31 C 6.464217 9.753270 11.757041 1.162659 9.295178 32 H 3.327773 4.959248 6.082551 10.933730 2.142270 33 H 2.972928 2.730924 4.162128 9.479884 2.159789 34 H 4.067522 3.300840 3.916568 11.131395 2.193584 35 H 2.788837 5.287304 7.161558 9.302560 2.828770 36 H 4.057127 5.499133 6.959137 11.051074 2.764467 37 H 3.250592 6.381102 7.969263 10.119920 3.498861 38 H 3.788695 1.921182 4.050943 9.738530 1.932031 39 H 5.268542 3.538229 4.939748 11.520027 2.709102 40 H 7.580951 6.051505 5.757671 15.062941 4.726879 41 H 7.571710 5.289684 5.822835 13.981960 4.712020 42 H 6.410175 3.226026 2.152633 12.918171 4.004051 43 H 3.358003 7.318833 8.674675 7.741328 5.824185 44 H 7.105745 2.102383 2.149514 11.943416 4.950604 45 H 4.108441 8.208599 9.829392 5.631448 7.095620 46 H 2.446330 5.907511 8.069284 5.650480 4.877439 47 H 5.844271 9.638236 11.411355 3.492060 8.893966 48 H 4.841984 7.789019 9.953479 3.492752 7.268704 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901735 3.066682 0.000000 15 C 1.504671 2.906094 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813616 4.486532 17 C 3.570322 3.635425 1.396258 3.628593 4.915796 18 C 3.672370 4.449739 5.905517 4.275579 2.218702 19 C 4.435458 4.400198 2.450309 4.832912 5.824537 20 C 4.744224 4.800176 2.441080 4.681956 6.168686 21 C 4.896072 2.530906 3.609253 6.110982 5.431317 22 C 3.910869 4.571905 6.187055 4.756874 2.436332 23 C 5.069544 5.082687 2.795985 5.174685 6.526000 24 C 4.938420 5.578801 7.044896 5.325996 3.582464 25 C 5.634046 3.474952 4.213436 6.560415 6.142879 26 C 6.168991 6.680544 8.326503 6.619046 4.728366 27 C 5.218580 5.877670 7.077778 5.347065 4.120561 28 C 7.360382 7.819759 9.434158 7.689207 5.975579 29 C 6.580941 7.143404 8.347608 6.620800 5.505693 30 C 7.542187 8.027179 9.448582 7.694569 6.305292 31 C 8.916340 9.352472 10.749061 8.998910 7.715451 32 H 1.094343 2.812471 2.633325 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149375 2.579340 34 H 2.762723 1.089948 2.829994 4.230683 3.124381 35 H 2.165248 4.184884 3.537963 1.091002 2.743760 36 H 2.170609 4.234977 2.692158 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718730 38 H 3.220037 2.409644 2.727075 3.781443 3.745968 39 H 3.761868 3.869268 2.130343 3.645685 4.943533 40 H 5.145141 5.084882 3.426299 5.607616 6.464633 41 H 5.628967 5.707774 3.426356 5.390952 7.026906 42 H 5.086318 2.870353 3.919104 6.387111 5.615764 43 H 4.944826 5.449425 7.188716 5.797009 3.496177 44 H 6.481073 4.457951 5.010553 7.275152 6.979253 45 H 6.356977 6.822691 8.582453 6.942785 4.859619 46 H 4.565035 5.317301 6.248051 4.563374 3.713114 47 H 8.300168 8.702790 10.410589 8.673582 6.872191 48 H 7.043782 7.601297 8.608229 6.936105 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640083 6.814342 0.000000 19 C 1.384615 2.782718 7.998666 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744980 4.286239 6.826286 4.501576 4.967781 22 C 6.654362 7.289137 1.372954 8.007442 8.555815 23 C 2.367543 2.385241 8.645043 1.386527 1.385664 24 C 7.917033 7.797102 1.469654 9.266942 9.165016 25 C 4.877268 4.314792 7.252521 5.542623 5.040538 26 C 9.117322 9.143927 2.509723 10.483680 10.510545 27 C 8.133397 7.594764 2.481071 9.430587 8.962074 28 C 10.316495 10.141559 3.778462 11.674492 11.520285 29 C 9.454417 8.763522 3.760529 10.734632 10.120414 30 C 10.473084 9.976417 4.270775 11.793951 11.348628 31 C 11.819644 11.195301 5.699077 13.125810 12.557439 32 H 2.736675 3.856073 4.305599 3.967524 4.822786 33 H 4.135605 4.487382 3.628616 5.466149 5.742830 34 H 2.891525 4.123832 4.787071 4.167587 5.117538 35 H 4.548221 3.839409 4.089522 5.566473 4.988525 36 H 3.347283 3.002399 5.342222 4.128841 3.842418 37 H 4.527544 4.630488 4.294490 5.489174 5.574009 38 H 4.015340 2.893807 4.928732 5.069052 4.213439 39 H 3.351904 1.084164 6.606273 3.866821 2.148143 40 H 2.152417 3.866103 8.650485 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400446 1.084121 42 H 3.676436 4.781576 7.099529 4.361391 5.342853 43 H 7.572925 8.328522 2.219766 8.915306 9.581923 44 H 5.763141 4.862631 7.956964 6.323493 5.493190 45 H 9.229522 9.525909 2.744185 10.600635 10.868652 46 H 7.383917 6.649313 2.668700 8.633483 8.001669 47 H 11.240645 11.165006 4.653936 12.608538 12.543504 48 H 9.803678 8.856484 4.628107 11.027604 10.178078 21 22 23 24 25 21 C 0.000000 22 C 6.865968 0.000000 23 C 5.039460 8.844953 0.000000 24 C 7.829003 2.537099 9.800632 0.000000 25 C 2.089243 7.654416 5.589854 7.956737 0.000000 26 C 8.833086 3.023295 11.093471 1.402923 9.031420 27 C 8.045833 3.775601 9.771826 1.402355 7.827417 28 C 9.883731 4.406698 12.200163 2.424385 9.869844 29 C 9.184164 4.956927 11.006457 2.425259 8.776390 30 C 10.047718 5.215311 12.165928 2.801316 9.757664 31 C 11.279648 6.619985 13.437218 4.229636 10.841257 32 H 4.931866 4.210357 4.841041 5.685565 6.023746 33 H 3.201144 3.814249 6.125417 4.662358 3.870492 34 H 2.644258 4.596322 5.107551 6.056709 4.134341 35 H 6.394955 4.866511 5.723458 4.890035 6.515559 36 H 6.130148 5.780541 4.312256 6.390232 6.560702 37 H 6.992252 4.638551 5.929341 5.349388 7.579654 38 H 3.676305 5.656471 5.115917 5.626759 3.139003 39 H 4.673874 7.271885 3.372240 7.419846 4.259038 40 H 5.013017 8.508880 2.162160 9.982410 6.291573 41 H 5.752838 9.428320 2.144633 9.837038 5.505675 42 H 1.081205 6.933261 5.137437 8.216936 3.149026 43 H 7.602629 1.080619 9.816345 2.947142 8.460829 44 H 3.135009 8.473709 6.176469 8.520954 1.081465 45 H 8.945422 2.725231 11.329843 2.165019 9.368941 46 H 7.481225 4.041488 8.876016 2.146418 7.163530 47 H 10.712482 5.065774 13.185261 3.407462 10.756796 48 H 9.543800 5.899328 11.167074 3.408624 8.917881 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136970 8.074132 7.515917 8.388942 33 H 5.702749 5.023935 6.817065 6.258308 7.061770 34 H 7.053648 6.554386 8.282865 7.860858 8.644897 35 H 6.244509 4.653912 7.180334 5.843026 7.012792 36 H 7.699226 6.337762 8.754298 7.578871 8.706205 37 H 6.537067 5.503351 7.625874 6.756741 7.725899 38 H 6.923142 5.325959 7.787056 6.401827 7.563873 39 H 8.796045 7.039230 9.685846 8.115611 9.387402 40 H 11.140790 10.253484 12.380322 11.584975 12.589006 41 H 11.208840 9.502354 12.145383 10.582900 11.865026 42 H 9.154329 8.590569 10.284726 9.784651 10.576916 43 H 2.914559 4.322616 4.251001 5.322139 5.296576 44 H 9.593329 8.244690 10.320352 9.074216 10.085555 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382016 3.255960 0.000000 34 H 10.009058 2.600695 1.779371 0.000000 35 H 8.253044 3.058782 4.262092 4.741862 0.000000 36 H 9.983799 2.497251 4.715037 4.522364 1.776205 37 H 9.032198 2.474152 4.856141 4.871244 1.774242 38 H 8.734616 4.031691 2.595468 3.460912 3.485378 39 H 10.537640 4.316167 4.524805 4.583233 3.536803 40 H 13.947535 4.492455 6.144166 4.647957 6.436771 41 H 13.010797 5.802726 6.595949 6.117770 5.550456 42 H 11.854715 4.892615 3.584330 2.543418 6.828021 43 H 6.630578 5.142605 4.653964 5.377111 5.922955 44 H 11.073335 6.955244 4.764856 5.186555 7.110679 45 H 4.579426 6.841236 5.857515 7.035040 6.727610 46 H 4.595303 5.568495 4.590136 6.084957 3.764400 47 H 2.674648 8.952500 7.679115 9.101282 8.210234 48 H 2.674653 8.044135 6.782554 8.410853 6.042560 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982827 4.816679 0.000000 39 H 3.161977 4.703489 2.407630 0.000000 40 H 4.931721 6.133621 6.047651 4.950171 0.000000 41 H 4.514282 6.281911 4.762547 2.499037 4.299195 42 H 6.394123 7.165869 4.506811 5.344458 4.652654 43 H 6.815839 5.598874 6.651071 8.332547 9.348733 44 H 7.244158 8.325832 3.662558 4.640791 7.107313 45 H 8.026551 6.781281 7.418347 9.290127 11.169112 46 H 5.484973 4.852739 4.466835 6.038846 9.507875 47 H 9.749721 8.557205 8.798573 10.735910 13.276562 48 H 7.810241 7.145126 6.522435 8.103591 11.935204 41 42 43 44 45 41 H 0.000000 42 H 6.217618 0.000000 43 H 10.473558 7.597281 0.000000 44 H 5.767596 4.166306 9.282417 0.000000 45 H 11.639672 9.144846 2.246486 10.012275 0.000000 46 H 8.494059 8.085720 4.795916 7.557558 4.296970 47 H 13.190956 11.066832 4.697754 11.212826 2.451857 48 H 10.535535 10.230413 6.345084 9.101736 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760238 0.0623324 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4214447036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3376 440. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 128. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3347 2802. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000471 -0.000002886 -0.000002011 2 9 0.000000297 -0.000002224 -0.000000751 3 9 -0.000000176 0.000001150 -0.000000197 4 8 -0.000000169 0.000001351 0.000000548 5 7 -0.000000059 -0.000001021 0.000002758 6 7 0.000000097 -0.000000166 -0.000001300 7 7 -0.000000265 0.000000247 0.000003514 8 7 -0.000000139 -0.000001106 0.000004797 9 7 -0.000000320 0.000002474 -0.000000021 10 6 -0.000000039 -0.000000008 0.000000109 11 6 0.000000131 -0.000000346 -0.000001551 12 6 0.000000072 -0.000001267 0.000001195 13 6 -0.000000088 0.000000313 -0.000000019 14 6 0.000000030 0.000000993 -0.000002640 15 6 0.000000168 -0.000001004 -0.000001455 16 6 0.000000154 -0.000000814 -0.000000343 17 6 -0.000000191 0.000001760 0.000000371 18 6 0.000000224 -0.000001055 -0.000001296 19 6 0.000000125 -0.000000563 -0.000000424 20 6 -0.000000286 0.000002068 0.000000244 21 6 0.000000095 -0.000001872 0.000003511 22 6 0.000000381 -0.000002561 -0.000001695 23 6 -0.000000058 0.000000906 -0.000000127 24 6 0.000000106 -0.000000316 -0.000001094 25 6 -0.000000324 0.000000213 0.000004750 26 6 0.000000239 -0.000001119 -0.000001183 27 6 -0.000000093 0.000001249 -0.000000732 28 6 0.000000083 -0.000000425 -0.000000922 29 6 -0.000000186 0.000001957 -0.000000404 30 6 -0.000000125 0.000001134 -0.000000541 31 6 -0.000000182 0.000001876 -0.000000272 32 1 0.000000281 -0.000001285 -0.000001988 33 1 0.000000089 -0.000001394 0.000001339 34 1 0.000000236 -0.000002383 0.000000815 35 1 -0.000000093 0.000001926 -0.000002261 36 1 -0.000000014 0.000001434 -0.000002688 37 1 0.000000142 0.000000674 -0.000003802 38 1 -0.000000267 0.000001404 0.000001673 39 1 -0.000000356 0.000002664 0.000000606 40 1 0.000000216 -0.000001484 -0.000000748 41 1 -0.000000413 0.000003196 0.000000506 42 1 0.000000153 -0.000002895 0.000003164 43 1 0.000000518 -0.000003461 -0.000001856 44 1 -0.000000454 0.000001014 0.000005639 45 1 0.000000375 -0.000002322 -0.000001471 46 1 -0.000000196 0.000001865 -0.000000616 47 1 0.000000184 -0.000001052 -0.000000996 48 1 -0.000000373 0.000003161 -0.000000134 ------------------------------------------------------------------- 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 0.000000062 RMS 0.000000015 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 94 DE= -4.77D-11 DEPred=-1.55D-11 R= 3.08D+00 Trust test= 3.08D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00024 0.00183 0.00280 0.00375 0.00482 Eigenvalues --- 0.00571 0.01010 0.01254 0.01427 0.01520 Eigenvalues --- 0.01815 0.01928 0.01964 0.02065 0.02074 Eigenvalues --- 0.02137 0.02158 0.02164 0.02172 0.02200 Eigenvalues --- 0.02205 0.02211 0.02221 0.02239 0.02241 Eigenvalues --- 0.02254 0.02270 0.02277 0.02298 0.02486 Eigenvalues --- 0.02522 0.02788 0.02947 0.03923 0.04729 Eigenvalues --- 0.04863 0.04962 0.05524 0.05616 0.05700 Eigenvalues --- 0.05816 0.05939 0.06424 0.06770 0.07281 Eigenvalues --- 0.07626 0.08227 0.09022 0.09359 0.12314 Eigenvalues --- 0.13848 0.14988 0.15087 0.15976 0.15994 Eigenvalues --- 0.16004 0.16009 0.16012 0.16023 0.16032 Eigenvalues --- 0.16085 0.16134 0.16633 0.16868 0.17392 Eigenvalues --- 0.17958 0.18631 0.20040 0.21093 0.22015 Eigenvalues --- 0.22542 0.22855 0.23323 0.23807 0.24223 Eigenvalues --- 0.24397 0.24571 0.24880 0.25002 0.25056 Eigenvalues --- 0.25329 0.25858 0.26029 0.26778 0.27738 Eigenvalues --- 0.28333 0.29224 0.29611 0.30819 0.31991 Eigenvalues --- 0.32832 0.33101 0.33866 0.34452 0.34501 Eigenvalues --- 0.34558 0.34607 0.34800 0.35185 0.35389 Eigenvalues --- 0.35415 0.35462 0.35494 0.35526 0.35599 Eigenvalues --- 0.35680 0.35763 0.36046 0.36136 0.36305 Eigenvalues --- 0.37341 0.41394 0.42125 0.42815 0.42960 Eigenvalues --- 0.43244 0.44324 0.45417 0.46312 0.46434 Eigenvalues --- 0.46867 0.47189 0.47646 0.47751 0.48221 Eigenvalues --- 0.48925 0.49632 0.51506 0.52290 0.53615 Eigenvalues --- 0.53854 0.55259 0.57173 0.57742 0.61825 Eigenvalues --- 0.62974 0.66593 1.27397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.64201802D-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: 0.86411 0.13589 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 0.00000 0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65393 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 -0.00000 -0.00000 2.61654 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 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61853 0.00000 -0.00000 -0.00000 -0.00000 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 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04207 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04367 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 -0.00000 -0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69914 0.00000 -0.00000 0.00000 0.00000 2.69914 A1 1.56373 0.00000 0.00000 0.00000 0.00000 1.56373 A2 1.86931 0.00000 -0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 -0.00000 0.00000 0.00000 0.00000 2.09774 A4 1.91096 -0.00000 -0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 0.00000 -0.00000 0.00000 0.00000 2.27378 A6 1.95565 0.00000 0.00000 -0.00000 0.00000 1.95565 A7 1.79351 0.00000 0.00000 0.00000 0.00000 1.79351 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 1.90864 0.00000 0.00000 -0.00000 -0.00000 1.90864 A14 1.92468 -0.00000 -0.00000 0.00000 0.00000 1.92468 A15 1.94170 0.00000 -0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 -0.00000 0.00000 0.00000 0.00000 1.96967 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A19 1.90047 -0.00000 -0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 -0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89321 -0.00000 -0.00000 0.00000 0.00000 1.89321 A23 1.87753 -0.00000 -0.00000 0.00000 0.00000 1.87753 A24 1.89622 -0.00000 -0.00000 -0.00000 -0.00000 1.89622 A25 1.94583 -0.00000 0.00000 -0.00000 -0.00000 1.94583 A26 1.90580 0.00000 0.00000 -0.00000 -0.00000 1.90580 A27 2.14683 -0.00000 -0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 0.00000 0.00000 0.00000 0.00000 2.10647 A29 2.02988 0.00000 0.00000 0.00000 0.00000 2.02988 A30 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A31 1.93063 -0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 0.00000 0.00000 0.00000 0.00000 1.92005 A33 1.89954 0.00000 -0.00000 -0.00000 -0.00000 1.89954 A34 1.89642 -0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A36 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10891 0.00000 -0.00000 -0.00000 -0.00000 2.10891 A38 2.19141 0.00000 0.00000 0.00000 0.00000 2.19141 A39 2.08243 -0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 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 2.05652 0.00000 0.00000 -0.00000 -0.00000 2.05652 A44 2.09267 -0.00000 -0.00000 0.00000 0.00000 2.09267 A45 2.00047 -0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A47 2.20524 0.00000 -0.00000 0.00000 0.00000 2.20524 A48 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A50 2.12402 -0.00000 -0.00000 -0.00000 -0.00000 2.12402 A51 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 A52 2.12154 0.00000 0.00000 0.00000 0.00000 2.12154 A53 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A54 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A55 2.14389 0.00000 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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 0.000007 0.000004 NO Predicted change in Energy=-5.895496D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701779 2.561316 2 9 0 -3.564247 -1.135651 1.728427 3 9 0 -6.998803 -1.092803 -1.443555 4 8 0 -0.864750 0.296272 -1.249962 5 7 0 -2.135514 2.031955 0.742234 6 7 0 1.550923 -1.020045 0.227145 7 7 0 -1.833458 2.739977 -0.366259 8 7 0 -3.515242 3.729884 0.759053 9 7 0 8.659188 0.911982 -1.677952 10 6 0 -1.554880 -0.207057 -0.135186 11 6 0 -0.884130 -1.560264 0.255160 12 6 0 -1.433968 0.798781 1.032361 13 6 0 -3.029925 -0.450651 -0.476126 14 6 0 -0.801609 -2.504710 -0.945163 15 6 0 0.479665 -1.381927 0.865321 16 6 0 -3.962320 -0.898755 0.460008 17 6 0 -3.507816 -0.232458 -1.769783 18 6 0 2.650896 -0.965761 1.052945 19 6 0 -5.297009 -1.122077 0.166938 20 6 0 -4.838943 -0.442700 -2.115107 21 6 0 -3.139747 2.632608 1.396886 22 6 0 2.402111 -1.304624 2.359957 23 6 0 -5.712465 -0.884499 -1.134373 24 6 0 3.947694 -0.566702 0.488190 25 6 0 -2.690732 3.745942 -0.313028 26 6 0 5.110920 -0.519189 1.271033 27 6 0 4.033278 -0.222361 -0.868536 28 6 0 6.322943 -0.139951 0.719959 29 6 0 5.240445 0.158401 -1.431420 30 6 0 6.394706 0.201821 -0.638255 31 6 0 7.643018 0.593326 -1.211441 32 1 0 -1.525467 -2.012166 1.018086 33 1 0 -0.376776 1.029776 1.186557 34 1 0 -1.850126 0.392419 1.954136 35 1 0 -0.146596 -2.087142 -1.711244 36 1 0 -1.792582 -2.665236 -1.377413 37 1 0 -0.401455 -3.472658 -0.632667 38 1 0 -1.066349 1.250164 -1.305907 39 1 0 -2.801649 0.105020 -2.520016 40 1 0 -5.984065 -1.468831 0.929537 41 1 0 -5.197503 -0.270202 -3.123571 42 1 0 -3.552454 2.246646 2.318684 43 1 0 3.084733 -1.344371 3.196728 44 1 0 -2.712102 4.513922 -1.074157 45 1 0 5.076429 -0.781601 2.323151 46 1 0 3.134877 -0.257808 -1.474212 47 1 0 7.216268 -0.107090 1.334349 48 1 0 5.295614 0.422991 -2.482052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430785 0.000000 3 F 8.744291 4.675412 0.000000 4 O 4.596445 4.267140 6.292346 0.000000 5 N 5.057599 3.612143 6.180078 2.931941 0.000000 6 N 2.560016 5.332183 8.711737 3.122501 4.813506 7 N 5.914144 4.733269 6.521623 2.773269 1.349552 8 N 7.137805 4.961402 6.343895 4.780265 2.187897 9 N 9.346089 12.853349 15.787552 9.553411 11.119228 10 C 3.849730 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087692 6.363441 2.390082 3.835002 12 C 3.655503 2.960510 6.377746 2.405311 1.448123 13 C 5.008345 2.369553 4.135248 2.417581 2.906493 14 C 3.917825 4.081001 6.375507 2.818225 5.020751 15 C 1.747025 4.142321 7.832112 3.016326 4.302197 16 C 5.222229 1.350359 3.589072 3.734571 3.464957 17 C 6.249095 3.613366 3.610208 2.745099 3.649796 18 C 2.535378 6.254049 9.968216 4.388152 5.656197 19 C 6.530108 2.332573 2.343213 4.864590 4.502658 20 C 7.395733 4.108258 2.353425 4.133856 4.647240 21 C 5.939476 3.806559 6.069523 4.199986 1.340835 22 C 1.710515 6.002067 10.143409 5.125111 5.860019 23 C 7.489785 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634864 11.128083 5.188980 6.619893 25 C 7.055642 5.362883 6.576551 4.014010 2.087965 26 C 4.698510 8.709061 12.423502 6.536744 7.700569 27 C 4.972799 8.080885 11.081296 4.940156 6.762434 28 C 6.072993 9.988241 13.529880 7.465508 8.732879 29 C 6.289768 9.443612 12.303042 6.109447 7.914528 30 C 6.761451 10.323311 13.480009 7.285795 8.832882 31 C 8.185782 11.714733 14.740414 8.513039 10.075028 32 H 2.767353 2.330126 6.071434 3.302950 4.099167 33 H 3.259181 3.891357 7.434653 2.590901 2.072425 34 H 3.393811 2.307412 6.345004 3.353573 2.058697 35 H 4.382714 4.941357 6.929149 2.531638 5.190598 36 H 4.786383 3.889045 5.438902 3.106067 5.164698 37 H 3.829452 4.586897 7.060188 3.847146 5.932797 38 H 5.193320 4.597694 6.379848 0.976566 2.439096 39 H 6.457764 4.491111 4.495514 2.324046 3.846958 40 H 6.933417 2.569971 2.608191 5.837224 5.205951 41 H 8.351462 5.192148 2.596884 4.754372 5.442439 42 H 5.845079 3.433435 6.097843 4.874725 2.130494 43 H 2.445364 6.812372 11.102847 6.169536 6.683943 44 H 7.990100 6.363828 7.067364 4.607840 3.129200 45 H 4.429053 8.668352 12.652911 7.016164 7.901109 46 H 4.904637 7.477016 10.168069 4.044046 6.158951 47 H 6.771538 10.836638 14.517459 8.493775 9.611552 48 H 7.113904 9.932504 12.430961 6.283645 8.258720 6 7 8 9 10 6 N 0.000000 7 N 5.093518 0.000000 8 N 6.964968 2.252696 0.000000 9 N 7.608518 10.731157 12.731705 0.000000 10 C 3.230828 2.969177 4.488005 10.390359 0.000000 11 C 2.494415 4.447411 5.929783 10.046086 1.559951 12 C 3.586931 2.425691 3.605241 10.451335 1.545800 13 C 4.669365 3.409356 4.386123 11.829476 1.533406 14 C 3.018766 5.376485 7.009873 10.085507 2.550037 15 C 1.298392 4.884406 6.488542 8.867630 2.553567 16 C 5.519491 4.295945 4.659786 12.928731 2.574581 17 C 5.495349 3.689001 4.700556 12.221054 2.546864 18 C 1.376529 5.987994 7.756075 6.861727 4.435746 19 C 6.848957 5.214973 5.202578 14.223799 3.864203 20 C 6.830071 4.713899 5.236739 13.572981 3.841964 21 C 6.059089 2.196953 1.323571 12.313816 3.594822 22 C 2.313956 6.459961 7.932479 7.769754 4.805015 23 C 7.391137 5.364095 5.450264 14.493696 4.329297 24 C 2.453197 6.714606 8.615650 5.392295 5.549438 25 C 6.402973 1.322769 1.352565 11.777735 4.116794 26 C 3.743545 7.843932 9.629507 4.830628 6.819660 27 C 2.828233 6.591382 8.674643 4.831245 5.636093 28 C 4.877459 8.717840 10.571993 3.509213 7.924385 29 C 4.213329 7.605209 9.706478 3.509482 6.927498 30 C 5.069921 8.615039 10.611633 2.590980 7.975975 31 C 6.464217 9.753258 11.757023 1.162659 9.295174 32 H 3.327773 4.959248 6.082552 10.933731 2.142270 33 H 2.972921 2.730925 4.162128 9.479870 2.159789 34 H 4.067516 3.300840 3.916569 11.131383 2.193584 35 H 2.788839 5.287303 7.161559 9.302563 2.828770 36 H 4.057128 5.499131 6.959138 11.051077 2.764467 37 H 3.250596 6.381101 7.969264 10.119928 3.498861 38 H 3.788695 1.921181 4.050944 9.738524 1.932031 39 H 5.268543 3.538228 4.939752 11.520028 2.709102 40 H 7.580950 6.051503 5.757673 15.062939 4.726879 41 H 7.571712 5.289683 5.822839 13.981962 4.712020 42 H 6.410169 3.226026 2.152633 12.918151 4.004053 43 H 3.358003 7.318838 8.674675 7.741329 5.824186 44 H 7.105741 2.102383 2.149514 11.943399 4.950603 45 H 4.108441 8.208592 9.829380 5.631448 7.095617 46 H 2.446330 5.907506 8.069278 5.650480 4.877437 47 H 5.844272 9.638226 11.411338 3.492060 8.893962 48 H 4.841984 7.789010 9.953466 3.492752 7.268701 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066683 0.000000 15 C 1.504672 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813619 4.486531 17 C 3.570321 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449735 5.905516 4.275581 2.218702 19 C 4.435459 4.400198 2.450309 4.832914 5.824536 20 C 4.744224 4.800176 2.441080 4.681957 6.168686 21 C 4.896073 2.530906 3.609255 6.110984 5.431316 22 C 3.910869 4.571905 6.187055 4.756873 2.436331 23 C 5.069544 5.082687 2.795985 5.174687 6.526000 24 C 4.938420 5.578795 7.044895 5.325998 3.582464 25 C 5.634046 3.474952 4.213437 6.560415 6.142879 26 C 6.168992 6.680536 8.326501 6.619050 4.728366 27 C 5.218580 5.877662 7.077778 5.347067 4.120561 28 C 7.360383 7.819749 9.434156 7.689211 5.975579 29 C 6.580940 7.143395 8.347607 6.620802 5.505693 30 C 7.542187 8.027170 9.448580 7.694573 6.305292 31 C 8.916340 9.352461 10.749059 8.998914 7.715451 32 H 1.094343 2.812472 2.633324 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149374 2.579339 34 H 2.762723 1.089948 2.829995 4.230683 3.124379 35 H 2.165248 4.184883 3.537966 1.091002 2.743760 36 H 2.170609 4.234977 2.692160 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781442 3.745970 39 H 3.761868 3.869268 2.130343 3.645684 4.943534 40 H 5.145141 5.084881 3.426299 5.607619 6.464632 41 H 5.628967 5.707775 3.426356 5.390953 7.026907 42 H 5.086320 2.870353 3.919108 6.387114 5.615762 43 H 4.944826 5.449425 7.188716 5.797008 3.496176 44 H 6.481073 4.457951 5.010553 7.275151 6.979254 45 H 6.356978 6.822684 8.582451 6.942789 4.859620 46 H 4.565034 5.317296 6.248051 4.563375 3.713113 47 H 8.300169 8.702779 10.410586 8.673586 6.872191 48 H 7.043782 7.601289 8.608228 6.936108 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640081 6.814343 0.000000 19 C 1.384615 2.782718 7.998664 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286243 6.826280 4.501579 4.967785 22 C 6.654360 7.289138 1.372954 8.007440 8.555815 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917030 7.797102 1.469654 9.266940 9.165017 25 C 4.877267 4.314793 7.252518 5.542622 5.040538 26 C 9.117319 9.143927 2.509723 10.483677 10.510546 27 C 8.133395 7.594765 2.481071 9.430586 8.962076 28 C 10.316491 10.141559 3.778462 11.674489 11.520285 29 C 9.454414 8.763523 3.760529 10.734631 10.120416 30 C 10.473081 9.976417 4.270775 11.793949 11.348629 31 C 11.819640 11.195301 5.699077 13.125807 12.557440 32 H 2.736674 3.856071 4.305599 3.967523 4.822784 33 H 4.135605 4.487382 3.628611 5.466149 5.742831 34 H 2.891524 4.123832 4.787065 4.167587 5.117538 35 H 4.548224 3.839412 4.089523 5.566477 4.988529 36 H 3.347287 3.002398 5.342223 4.128846 3.842418 37 H 4.527546 4.630487 4.294493 5.489176 5.574009 38 H 4.015340 2.893806 4.928733 5.069051 4.213438 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650482 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676440 4.781581 7.099521 4.361396 5.342858 43 H 7.572923 8.328523 2.219766 8.915304 9.581923 44 H 5.763140 4.862631 7.956962 6.323492 5.493190 45 H 9.229518 9.525909 2.744185 10.600632 10.868652 46 H 7.383916 6.649315 2.668700 8.633484 8.001671 47 H 11.240641 11.165005 4.653937 12.608534 12.543504 48 H 9.803676 8.856485 4.628107 11.027604 10.178080 21 22 23 24 25 21 C 0.000000 22 C 6.865966 0.000000 23 C 5.039463 8.844952 0.000000 24 C 7.828993 2.537099 9.800631 0.000000 25 C 2.089243 7.654418 5.589853 7.956730 0.000000 26 C 8.833072 3.023295 11.093470 1.402923 9.031410 27 C 8.045823 3.775602 9.771827 1.402355 7.827409 28 C 9.883715 4.406698 12.200162 2.424385 9.869832 29 C 9.184152 4.956927 11.006457 2.425259 8.776379 30 C 10.047703 5.215311 12.165928 2.801316 9.757651 31 C 11.279630 6.619985 13.437217 4.229637 10.841242 32 H 4.931868 4.210356 4.841040 5.685565 6.023747 33 H 3.201143 3.814250 6.125417 4.662349 3.870492 34 H 2.644258 4.596320 5.107551 6.056701 4.134341 35 H 6.394957 4.866510 5.723462 4.890037 6.515559 36 H 6.130151 5.780540 4.312259 6.390234 6.560701 37 H 6.992254 4.638551 5.929343 5.349393 7.579654 38 H 3.676305 5.656475 5.115916 5.626759 3.139003 39 H 4.673878 7.271887 3.372240 7.419848 4.259039 40 H 5.013019 8.508878 2.162160 9.982407 6.291572 41 H 5.752842 9.428321 2.144633 9.837040 5.505676 42 H 1.081205 6.933258 5.137442 8.216925 3.149026 43 H 7.602628 1.080619 9.816344 2.947142 8.460832 44 H 3.135009 8.473712 6.176468 8.520948 1.081465 45 H 8.945409 2.725232 11.329841 2.165019 9.368932 46 H 7.481218 4.041488 8.876018 2.146418 7.163525 47 H 10.712465 5.065774 13.185260 3.407462 10.756782 48 H 9.543788 5.899328 11.167075 3.408624 8.917870 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074133 7.515917 8.388942 33 H 5.702739 5.023926 6.817053 6.258296 7.061758 34 H 7.053638 6.554378 8.282854 7.860849 8.644887 35 H 6.244512 4.653914 7.180337 5.843028 7.012795 36 H 7.699229 6.337763 8.754301 7.578873 8.706208 37 H 6.537074 5.503356 7.625882 6.756747 7.725906 38 H 6.923140 5.325957 7.787053 6.401824 7.563869 39 H 8.796046 7.039232 9.685847 8.115612 9.387403 40 H 11.140786 10.253483 12.380319 11.584974 12.589004 41 H 11.208841 9.502357 12.145385 10.582903 11.865028 42 H 9.154314 8.590559 10.284709 9.784637 10.576899 43 H 2.914560 4.322616 4.251002 5.322139 5.296577 44 H 9.593320 8.244683 10.320341 9.074205 10.085543 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382003 3.255961 0.000000 34 H 10.009047 2.600697 1.779371 0.000000 35 H 8.253047 3.058782 4.262090 4.741861 0.000000 36 H 9.983803 2.497252 4.715036 4.522365 1.776205 37 H 9.032206 2.474152 4.856140 4.871244 1.774243 38 H 8.734611 4.031691 2.595469 3.460912 3.485377 39 H 10.537640 4.316165 4.524805 4.583234 3.536805 40 H 13.947532 4.492454 6.144166 4.647957 6.436775 41 H 13.010799 5.802724 6.595949 6.117770 5.550459 42 H 11.854697 4.892618 3.584329 2.543418 6.828024 43 H 6.630579 5.142604 4.653967 5.377109 5.922954 44 H 11.073320 6.955244 4.764856 5.186555 7.110678 45 H 4.579426 6.841237 5.857506 7.035031 6.727613 46 H 4.595303 5.568495 4.590128 6.084951 3.764401 47 H 2.674648 8.952500 7.679103 9.101271 8.210238 48 H 2.674653 8.044135 6.782543 8.410844 6.042563 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982824 4.816678 0.000000 39 H 3.161973 4.703488 2.407630 0.000000 40 H 4.931727 6.133623 6.047650 4.950171 0.000000 41 H 4.514282 6.281911 4.762546 2.499037 4.299195 42 H 6.394128 7.165871 4.506812 5.344463 4.652658 43 H 6.815838 5.598873 6.651076 8.332549 9.348729 44 H 7.244156 8.325832 3.662558 4.640791 7.107311 45 H 8.026554 6.781288 7.418346 9.290128 11.169108 46 H 5.484974 4.852742 4.466834 6.038848 9.507875 47 H 9.749725 8.557213 8.798569 10.735910 13.276558 48 H 7.810243 7.145131 6.522431 8.103593 11.935203 41 42 43 44 45 41 H 0.000000 42 H 6.217623 0.000000 43 H 10.473559 7.597277 0.000000 44 H 5.767595 4.166306 9.282422 0.000000 45 H 11.639673 9.144831 2.246486 10.012267 0.000000 46 H 8.494062 8.085713 4.795916 7.557553 4.296970 47 H 13.190957 11.066813 4.697754 11.212813 2.451857 48 H 10.535538 10.230401 6.345085 9.101725 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760237 0.0623324 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4215779040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2514 2093. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1546 427. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000567 -0.000002827 -0.000002046 2 9 0.000000286 -0.000002222 -0.000000772 3 9 -0.000000200 0.000001145 -0.000000215 4 8 -0.000000199 0.000001368 0.000000565 5 7 -0.000000187 -0.000000933 0.000002805 6 7 0.000000012 -0.000000172 -0.000001445 7 7 -0.000000194 0.000000216 0.000003550 8 7 -0.000000183 -0.000001159 0.000004885 9 7 -0.000000373 0.000002438 0.000000002 10 6 -0.000000088 0.000000018 0.000000082 11 6 0.000000169 -0.000000367 -0.000001551 12 6 0.000000077 -0.000001256 0.000001195 13 6 -0.000000118 0.000000282 0.000000050 14 6 0.000000019 0.000001002 -0.000002632 15 6 0.000000058 -0.000001042 -0.000001401 16 6 0.000000206 -0.000000781 -0.000000426 17 6 -0.000000143 0.000001766 0.000000426 18 6 0.000000347 -0.000001067 -0.000001099 19 6 0.000000136 -0.000000569 -0.000000429 20 6 -0.000000263 0.000002083 0.000000203 21 6 0.000000136 -0.000001956 0.000003503 22 6 0.000000317 -0.000002580 -0.000001671 23 6 -0.000000066 0.000000873 -0.000000042 24 6 0.000000112 -0.000000295 -0.000001131 25 6 -0.000000292 0.000000238 0.000004670 26 6 0.000000237 -0.000001135 -0.000001142 27 6 -0.000000093 0.000001258 -0.000000729 28 6 0.000000093 -0.000000439 -0.000000866 29 6 -0.000000254 0.000001969 -0.000000462 30 6 -0.000000225 0.000001095 -0.000000495 31 6 0.000000036 0.000001956 -0.000000374 32 1 0.000000291 -0.000001279 -0.000001994 33 1 0.000000094 -0.000001403 0.000001339 34 1 0.000000249 -0.000002366 0.000000788 35 1 -0.000000096 0.000001920 -0.000002262 36 1 -0.000000004 0.000001428 -0.000002689 37 1 0.000000147 0.000000671 -0.000003805 38 1 -0.000000253 0.000001397 0.000001669 39 1 -0.000000367 0.000002676 0.000000596 40 1 0.000000218 -0.000001485 -0.000000759 41 1 -0.000000421 0.000003199 0.000000495 42 1 0.000000166 -0.000002883 0.000003110 43 1 0.000000518 -0.000003451 -0.000001886 44 1 -0.000000453 0.000001033 0.000005628 45 1 0.000000347 -0.000002341 -0.000001482 46 1 -0.000000205 0.000001877 -0.000000625 47 1 0.000000203 -0.000001066 -0.000001003 48 1 -0.000000363 0.000003167 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005628 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 0.000000035 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 95 Trust test= 0.00D+00 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00030 0.00156 0.00281 0.00369 0.00478 Eigenvalues --- 0.00563 0.01000 0.01227 0.01423 0.01526 Eigenvalues --- 0.01809 0.01924 0.01947 0.02067 0.02074 Eigenvalues --- 0.02137 0.02155 0.02164 0.02173 0.02201 Eigenvalues --- 0.02205 0.02211 0.02222 0.02238 0.02240 Eigenvalues --- 0.02253 0.02269 0.02277 0.02297 0.02487 Eigenvalues --- 0.02524 0.02768 0.02900 0.03926 0.04750 Eigenvalues --- 0.04885 0.04971 0.05535 0.05604 0.05703 Eigenvalues --- 0.05805 0.05940 0.06433 0.06758 0.07234 Eigenvalues --- 0.07623 0.08205 0.09001 0.09344 0.12244 Eigenvalues --- 0.13537 0.14376 0.15127 0.15967 0.15989 Eigenvalues --- 0.16003 0.16007 0.16010 0.16016 0.16030 Eigenvalues --- 0.16090 0.16138 0.16620 0.16728 0.17272 Eigenvalues --- 0.18026 0.18640 0.19232 0.21267 0.21977 Eigenvalues --- 0.22527 0.22761 0.23311 0.23726 0.24257 Eigenvalues --- 0.24345 0.24602 0.24886 0.25005 0.25075 Eigenvalues --- 0.25250 0.25866 0.26060 0.26738 0.27814 Eigenvalues --- 0.28268 0.29323 0.29764 0.30934 0.32002 Eigenvalues --- 0.32477 0.32885 0.33865 0.34448 0.34497 Eigenvalues --- 0.34556 0.34612 0.34790 0.35143 0.35303 Eigenvalues --- 0.35410 0.35451 0.35472 0.35526 0.35592 Eigenvalues --- 0.35661 0.35729 0.35882 0.36147 0.36270 Eigenvalues --- 0.37348 0.41375 0.42084 0.42744 0.42971 Eigenvalues --- 0.43222 0.44198 0.45387 0.46371 0.46540 Eigenvalues --- 0.46883 0.47235 0.47657 0.47788 0.48067 Eigenvalues --- 0.48950 0.49652 0.51452 0.52292 0.53590 Eigenvalues --- 0.53906 0.55642 0.57079 0.57729 0.61853 Eigenvalues --- 0.62762 0.66498 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.29857242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60999 0.39001 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 0.00000 -0.00000 0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 -0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 -0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 -0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50119 0.00000 -0.00000 -0.00000 -0.00000 2.50119 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 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 0.00000 -0.00000 -0.00000 2.61654 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 -0.00016 D114 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 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 0.000075 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.204353D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701750 2.561323 2 9 0 -3.564251 -1.135664 1.728420 3 9 0 -6.998795 -1.092818 -1.443574 4 8 0 -0.864750 0.296286 -1.249951 5 7 0 -2.135530 2.031956 0.742244 6 7 0 1.550927 -1.020039 0.227146 7 7 0 -1.833469 2.739985 -0.366243 8 7 0 -3.515265 3.729879 0.759062 9 7 0 8.659200 0.911942 -1.677968 10 6 0 -1.554882 -0.207050 -0.135180 11 6 0 -0.884127 -1.560256 0.255164 12 6 0 -1.433979 0.798784 1.032371 13 6 0 -3.029924 -0.450650 -0.476127 14 6 0 -0.801603 -2.504700 -0.945160 15 6 0 0.479667 -1.381914 0.865325 16 6 0 -3.962320 -0.898764 0.460001 17 6 0 -3.507812 -0.232452 -1.769785 18 6 0 2.650899 -0.965750 1.052946 19 6 0 -5.297007 -1.122091 0.166925 20 6 0 -4.838936 -0.442699 -2.115115 21 6 0 -3.139770 2.632602 1.396893 22 6 0 2.402112 -1.304600 2.359961 23 6 0 -5.712459 -0.884508 -1.134386 24 6 0 3.947699 -0.566700 0.488188 25 6 0 -2.690748 3.745946 -0.313014 26 6 0 5.110925 -0.519187 1.271030 27 6 0 4.033284 -0.222369 -0.868541 28 6 0 6.322950 -0.139959 0.719953 29 6 0 5.240452 0.158382 -1.431429 30 6 0 6.394714 0.201802 -0.638264 31 6 0 7.643028 0.593296 -1.211454 32 1 0 -1.525462 -2.012161 1.018090 33 1 0 -0.376790 1.029783 1.186573 34 1 0 -1.850140 0.392417 1.954143 35 1 0 -0.146592 -2.087128 -1.711241 36 1 0 -1.792576 -2.665230 -1.377410 37 1 0 -0.401444 -3.472647 -0.632666 38 1 0 -1.066351 1.250177 -1.305893 39 1 0 -2.801643 0.105033 -2.520012 40 1 0 -5.984064 -1.468853 0.929520 41 1 0 -5.197493 -0.270197 -3.123578 42 1 0 -3.552481 2.246634 2.318685 43 1 0 3.084735 -1.344340 3.196732 44 1 0 -2.712116 4.513929 -1.074139 45 1 0 5.076433 -0.781591 2.323150 46 1 0 3.134883 -0.257817 -1.474217 47 1 0 7.216275 -0.107098 1.334341 48 1 0 5.295623 0.422963 -2.482063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430787 0.000000 3 F 8.744295 4.675412 0.000000 4 O 4.596436 4.267140 6.292346 0.000000 5 N 5.057588 3.612146 6.180078 2.931941 0.000000 6 N 2.560016 5.332189 8.711736 3.122502 4.813519 7 N 5.914129 4.733273 6.521627 2.773269 1.349552 8 N 7.137794 4.961407 6.343895 4.780264 2.187897 9 N 9.346089 12.853362 15.787552 9.553420 11.119265 10 C 3.849724 2.893595 5.668569 1.404402 2.473899 11 C 2.830306 3.087690 6.363441 2.390082 3.835002 12 C 3.655493 2.960512 6.377746 2.405311 1.448123 13 C 5.008343 2.369552 4.135248 2.417581 2.906493 14 C 3.917831 4.080995 6.375502 2.818227 5.020751 15 C 1.747025 4.142324 7.832113 3.016323 4.302199 16 C 5.222230 1.350359 3.589072 3.734571 3.464959 17 C 6.249093 3.613366 3.610209 2.745099 3.649794 18 C 2.535378 6.254056 9.968217 4.388149 5.656207 19 C 6.530112 2.332573 2.343213 4.864590 4.502660 20 C 7.395734 4.108258 2.353425 4.133856 4.647238 21 C 5.939467 3.806563 6.069521 4.199985 1.340835 22 C 1.710515 6.002073 10.143412 5.125104 5.860018 23 C 7.489788 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634873 11.128083 5.188982 6.619911 25 C 7.055628 5.362889 6.576555 4.014010 2.087965 26 C 4.698510 8.709071 12.423504 6.536744 7.700587 27 C 4.972799 8.080894 11.081296 4.940163 6.762461 28 C 6.072993 9.988252 13.529881 7.465511 8.732903 29 C 6.289768 9.443622 12.303042 6.109455 7.914559 30 C 6.761450 10.323323 13.480009 7.285801 8.832912 31 C 8.185782 11.714745 14.740415 8.513047 10.075062 32 H 2.767355 2.330124 6.071438 3.302950 4.099166 33 H 3.259165 3.891358 7.434653 2.590902 2.072425 34 H 3.393804 2.307414 6.345003 3.353573 2.058697 35 H 4.382719 4.941351 6.929140 2.531640 5.190599 36 H 4.786387 3.889034 5.438895 3.106071 5.164698 37 H 3.829462 4.586890 7.060184 3.847148 5.932797 38 H 5.193307 4.597695 6.379849 0.976566 2.439096 39 H 6.457760 4.491111 4.495514 2.324046 3.846954 40 H 6.933422 2.569971 2.608191 5.837224 5.205953 41 H 8.351462 5.192148 2.596884 4.754372 5.442437 42 H 5.845073 3.433437 6.097837 4.874723 2.130494 43 H 2.445364 6.812378 11.102850 6.169528 6.683940 44 H 7.990086 6.363834 7.067370 4.607840 3.129200 45 H 4.429051 8.668361 12.652913 7.016161 7.901121 46 H 4.904637 7.477024 10.168067 4.044055 6.158978 47 H 6.771537 10.836650 14.517461 8.493777 9.611576 48 H 7.113904 9.932515 12.430960 6.283656 8.258755 6 7 8 9 10 6 N 0.000000 7 N 5.093528 0.000000 8 N 6.964981 2.252696 0.000000 9 N 7.608518 10.731191 12.731750 0.000000 10 C 3.230833 2.969178 4.488004 10.390371 0.000000 11 C 2.494415 4.447411 5.929783 10.046086 1.559951 12 C 3.586944 2.425691 3.605241 10.451364 1.545800 13 C 4.669367 3.409359 4.386122 11.829484 1.533406 14 C 3.018760 5.376487 7.009872 10.085496 2.550037 15 C 1.298392 4.884405 6.488544 8.867630 2.553567 16 C 5.519495 4.295949 4.659789 12.928740 2.574581 17 C 5.495349 3.689002 4.700552 12.221057 2.546863 18 C 1.376529 5.987998 7.756086 6.861727 4.435748 19 C 6.848959 5.214978 5.202581 14.223805 3.864203 20 C 6.830070 4.713901 5.236736 13.572981 3.841964 21 C 6.059103 2.196953 1.323571 12.313859 3.594821 22 C 2.313956 6.459954 7.932478 7.769753 4.805013 23 C 7.391138 5.364099 5.450264 14.493698 4.329297 24 C 2.453197 6.714620 8.615671 5.392296 5.549444 25 C 6.402983 1.322769 1.352565 11.777775 4.116795 26 C 3.743546 7.843945 9.629528 4.830628 6.819665 27 C 2.828233 6.591406 8.674673 4.831245 5.636102 28 C 4.877459 8.717860 10.572022 3.509214 7.924392 29 C 4.213329 7.605239 9.706515 3.509482 6.927508 30 C 5.069922 8.615066 10.611669 2.590980 7.975985 31 C 6.464218 9.753289 11.757065 1.162659 9.295185 32 H 3.327772 4.959248 6.082552 10.933730 2.142270 33 H 2.972939 2.730923 4.162128 9.479904 2.159789 34 H 4.067531 3.300840 3.916569 11.131413 2.193584 35 H 2.788834 5.287305 7.161559 9.302553 2.828770 36 H 4.057124 5.499134 6.959137 11.051068 2.764467 37 H 3.250586 6.381102 7.969263 10.119908 3.498861 38 H 3.788698 1.921182 4.050943 9.738541 1.932031 39 H 5.268542 3.538227 4.939746 11.520029 2.709102 40 H 7.580953 6.051509 5.757677 15.062946 4.726879 41 H 7.571710 5.289684 5.822835 13.981959 4.712020 42 H 6.410184 3.226026 2.152633 12.918196 4.004051 43 H 3.358003 7.318827 8.674671 7.741328 5.824183 44 H 7.105750 2.102383 2.149514 11.943439 4.950604 45 H 4.108440 8.208598 9.829395 5.631449 7.095620 46 H 2.446331 5.907532 8.069307 5.650480 4.877447 47 H 5.844272 9.638244 11.411366 3.492060 8.893969 48 H 4.841985 7.789046 9.953508 3.492752 7.268713 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901735 3.066680 0.000000 15 C 1.504671 2.906096 3.870914 2.485992 0.000000 16 C 3.155123 3.098674 1.395172 3.813613 4.486532 17 C 3.570322 3.635424 1.396258 3.628592 4.915796 18 C 3.672370 4.449745 5.905518 4.275577 2.218703 19 C 4.435458 4.400198 2.450309 4.832908 5.824537 20 C 4.744225 4.800175 2.441079 4.681955 6.168686 21 C 4.896073 2.530906 3.609253 6.110982 5.431319 22 C 3.910870 4.571905 6.187055 4.756875 2.436332 23 C 5.069544 5.082686 2.795985 5.174682 6.526001 24 C 4.938420 5.578812 7.044898 5.325992 3.582464 25 C 5.634047 3.474952 4.213438 6.560416 6.142879 26 C 6.168991 6.680552 8.326504 6.619044 4.728366 27 C 5.218580 5.877685 7.077783 5.347058 4.120561 28 C 7.360383 7.819770 9.434161 7.689204 5.975579 29 C 6.580941 7.143421 8.347613 6.620793 5.505694 30 C 7.542187 8.027194 9.448586 7.694564 6.305293 31 C 8.916340 9.352488 10.749066 8.998904 7.715452 32 H 1.094343 2.812470 2.633326 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149376 2.579342 34 H 2.762724 1.089948 2.829994 4.230682 3.124384 35 H 2.165248 4.184885 3.537961 1.091002 2.743760 36 H 2.170609 4.234976 2.692156 1.092994 3.440907 37 H 2.162975 4.699319 4.008226 1.093024 2.718730 38 H 3.220037 2.409644 2.727076 3.781444 3.745966 39 H 3.761869 3.869266 2.130343 3.645686 4.943533 40 H 5.145140 5.084882 3.426299 5.607611 6.464634 41 H 5.628968 5.707773 3.426356 5.390952 7.026906 42 H 5.086319 2.870353 3.919104 6.387111 5.615767 43 H 4.944826 5.449423 7.188716 5.797010 3.496177 44 H 6.481074 4.457951 5.010555 7.275153 6.979253 45 H 6.356977 6.822695 8.582453 6.942784 4.859619 46 H 4.565035 5.317320 6.248057 4.563365 3.713115 47 H 8.300169 8.702799 10.410591 8.673580 6.872191 48 H 7.043782 7.601318 8.608235 6.936097 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640085 6.814342 0.000000 19 C 1.384615 2.782718 7.998668 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744983 4.286238 6.826293 4.501579 4.967780 22 C 6.654363 7.289136 1.372954 8.007444 8.555815 23 C 2.367543 2.385241 8.645044 1.386527 1.385664 24 C 7.917036 7.797102 1.469654 9.266944 9.165016 25 C 4.877271 4.314792 7.252525 5.542627 5.040539 26 C 9.117325 9.143926 2.509723 10.483682 10.510545 27 C 8.133401 7.594766 2.481072 9.430589 8.962075 28 C 10.316499 10.141560 3.778462 11.674495 11.520285 29 C 9.454421 8.763525 3.760529 10.734635 10.120415 30 C 10.473089 9.976419 4.270776 11.793955 11.348628 31 C 11.819649 11.195303 5.699077 13.125813 12.557441 32 H 2.736675 3.856075 4.305599 3.967525 4.822789 33 H 4.135605 4.487381 3.628623 5.466149 5.742830 34 H 2.891524 4.123830 4.787079 4.167587 5.117536 35 H 4.548217 3.839407 4.089520 5.566469 4.988522 36 H 3.347278 3.002399 5.342221 4.128836 3.842417 37 H 4.527541 4.630488 4.294487 5.489171 5.574009 38 H 4.015341 2.893807 4.928732 5.069053 4.213439 39 H 3.351904 1.084164 6.606272 3.866821 2.148143 40 H 2.152417 3.866103 8.650487 1.083440 3.410881 41 H 3.842238 2.165457 8.917646 3.400447 1.084121 42 H 3.676438 4.781574 7.099537 4.361393 5.342851 43 H 7.572927 8.328521 2.219766 8.915309 9.581922 44 H 5.763145 4.862632 7.956966 6.323498 5.493192 45 H 9.229524 9.525908 2.744184 10.600637 10.868651 46 H 7.383922 6.649316 2.668701 8.633486 8.001670 47 H 11.240649 11.165006 4.653936 12.608541 12.543504 48 H 9.803683 8.856488 4.628107 11.027608 10.178080 21 22 23 24 25 21 C 0.000000 22 C 6.865968 0.000000 23 C 5.039461 8.844954 0.000000 24 C 7.829016 2.537099 9.800633 0.000000 25 C 2.089243 7.654413 5.589857 7.956746 0.000000 26 C 8.833095 3.023295 11.093472 1.402923 9.031426 27 C 8.045853 3.775602 9.771827 1.402355 7.827435 28 C 9.883745 4.406698 12.200164 2.424385 9.869855 29 C 9.184187 4.956927 11.006458 2.425259 8.776412 30 C 10.047738 5.215311 12.165930 2.801316 9.757682 31 C 11.279670 6.619985 13.437220 4.229637 10.841278 32 H 4.931866 4.210357 4.841043 5.685565 6.023747 33 H 3.201144 3.814247 6.125417 4.662371 3.870491 34 H 2.644258 4.596325 5.107550 6.056720 4.134341 35 H 6.394956 4.866512 5.723454 4.890031 6.515560 36 H 6.130147 5.780542 4.312252 6.390229 6.560703 37 H 6.992253 4.638553 5.929339 5.349382 7.579655 38 H 3.676304 5.656466 5.115918 5.626763 3.139003 39 H 4.673872 7.271883 3.372240 7.419846 4.259036 40 H 5.013021 8.508883 2.162160 9.982413 6.291578 41 H 5.752837 9.428319 2.144633 9.837037 5.505675 42 H 1.081205 6.933264 5.137437 8.216950 3.149026 43 H 7.602628 1.080619 9.816346 2.947142 8.460823 44 H 3.135009 8.473704 6.176473 8.520962 1.081465 45 H 8.945426 2.725231 11.329843 2.165018 9.368941 46 H 7.481247 4.041488 8.876017 2.146418 7.163552 47 H 10.712494 5.065774 13.185262 3.407462 10.756804 48 H 9.543827 5.899328 11.167076 3.408624 8.917909 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716435 3.716605 2.451652 2.451511 1.428321 32 H 6.806951 6.136969 8.074132 7.515916 8.388941 33 H 5.702758 5.023955 6.817077 6.258329 7.061788 34 H 7.053658 6.554402 8.282877 7.860876 8.644913 35 H 6.244507 4.653905 7.180331 5.843018 7.012786 36 H 7.699224 6.337756 8.754295 7.578864 8.706200 37 H 6.537063 5.503340 7.625868 6.756729 7.725890 38 H 6.923143 5.325969 7.787060 6.401839 7.563882 39 H 8.796044 7.039231 9.685845 8.115612 9.387402 40 H 11.140793 10.253487 12.380326 11.584979 12.589010 41 H 11.208838 9.502354 12.145382 10.582899 11.865026 42 H 9.154341 8.590589 10.284742 9.784674 10.576937 43 H 2.914559 4.322616 4.251001 5.322139 5.296576 44 H 9.593333 8.244708 10.320361 9.074238 10.085573 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382036 3.255958 0.000000 34 H 10.009075 2.600694 1.779371 0.000000 35 H 8.253038 3.058782 4.262095 4.741862 0.000000 36 H 9.983794 2.497251 4.715037 4.522362 1.776205 37 H 9.032188 2.474152 4.856142 4.871244 1.774242 38 H 8.734626 4.031691 2.595468 3.460912 3.485379 39 H 10.537641 4.316169 4.524804 4.583232 3.536803 40 H 13.947539 4.492455 6.144167 4.647957 6.436766 41 H 13.010796 5.802729 6.595949 6.117768 5.550453 42 H 11.854739 4.892616 3.584330 2.543418 6.828021 43 H 6.630578 5.142605 4.653961 5.377113 5.922956 44 H 11.073356 6.955245 4.764855 5.186556 7.110680 45 H 4.579426 6.841236 5.857518 7.035046 6.727609 46 H 4.595303 5.568495 4.590159 6.084974 3.764391 47 H 2.674648 8.952500 7.679125 9.101294 8.210232 48 H 2.674653 8.044134 6.782579 8.410872 6.042551 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982829 4.816679 0.000000 39 H 3.161980 4.703491 2.407630 0.000000 40 H 4.931715 6.133617 6.047652 4.950171 0.000000 41 H 4.514283 6.281911 4.762547 2.499037 4.299195 42 H 6.394121 7.165869 4.506810 5.344456 4.652657 43 H 6.815840 5.598877 6.651065 8.332544 9.348736 44 H 7.244160 8.325833 3.662558 4.640790 7.107319 45 H 8.026550 6.781280 7.418344 9.290124 11.169115 46 H 5.484966 4.852726 4.466849 6.038848 9.507878 47 H 9.749719 8.557200 8.798575 10.735908 13.276566 48 H 7.810234 7.145111 6.522451 8.103594 11.935208 41 42 43 44 45 41 H 0.000000 42 H 6.217615 0.000000 43 H 10.473558 7.597282 0.000000 44 H 5.767597 4.166306 9.282410 0.000000 45 H 11.639670 9.144852 2.246485 10.012272 0.000000 46 H 8.494059 8.085742 4.795916 7.557580 4.296970 47 H 13.190955 11.066847 4.697753 11.212833 2.451858 48 H 10.535535 10.230440 6.345084 9.101765 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760239 0.0623322 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4210920298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3361 2800. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000364 -0.000002952 -0.000001825 2 9 0.000000329 -0.000002229 -0.000000654 3 9 -0.000000095 0.000001167 -0.000000168 4 8 -0.000000161 0.000001359 0.000000547 5 7 0.000000140 -0.000001020 0.000002567 6 7 0.000000164 -0.000000173 -0.000001112 7 7 -0.000000289 0.000000345 0.000003435 8 7 -0.000000128 -0.000001039 0.000004763 9 7 -0.000000233 0.000002504 -0.000000051 10 6 0.000000042 0.000000011 0.000000082 11 6 0.000000109 -0.000000335 -0.000001560 12 6 0.000000084 -0.000001359 0.000001234 13 6 0.000000050 0.000000360 -0.000000013 14 6 0.000000045 0.000001010 -0.000002635 15 6 0.000000382 -0.000000925 -0.000001642 16 6 0.000000099 -0.000000844 -0.000000275 17 6 -0.000000323 0.000001769 0.000000198 18 6 0.000000144 -0.000001014 -0.000001575 19 6 -0.000000027 -0.000000567 -0.000000517 20 6 -0.000000261 0.000002056 0.000000307 21 6 -0.000000121 -0.000001771 0.000003621 22 6 0.000000433 -0.000002538 -0.000001799 23 6 -0.000000067 0.000000910 -0.000000168 24 6 0.000000054 -0.000000340 -0.000001039 25 6 -0.000000277 0.000000032 0.000004826 26 6 0.000000144 -0.000001128 -0.000001249 27 6 -0.000000123 0.000001221 -0.000000636 28 6 0.000000111 -0.000000413 -0.000000944 29 6 -0.000000186 0.000001967 -0.000000415 30 6 -0.000000020 0.000001161 -0.000000526 31 6 -0.000000379 0.000001815 -0.000000203 32 1 0.000000234 -0.000001298 -0.000001964 33 1 0.000000081 -0.000001401 0.000001325 34 1 0.000000221 -0.000002386 0.000000849 35 1 -0.000000100 0.000001920 -0.000002249 36 1 -0.000000026 0.000001425 -0.000002693 37 1 0.000000143 0.000000677 -0.000003800 38 1 -0.000000275 0.000001390 0.000001689 39 1 -0.000000363 0.000002653 0.000000617 40 1 0.000000233 -0.000001478 -0.000000734 41 1 -0.000000396 0.000003191 0.000000531 42 1 0.000000144 -0.000002928 0.000003234 43 1 0.000000520 -0.000003477 -0.000001796 44 1 -0.000000456 0.000001012 0.000005633 45 1 0.000000411 -0.000002324 -0.000001473 46 1 -0.000000171 0.000001872 -0.000000602 47 1 0.000000173 -0.000001063 -0.000000996 48 1 -0.000000379 0.000003175 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005633 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 0.000000186 RMS 0.000000036 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 96 DE= -5.46D-11 DEPred=-3.20D-12 R= 1.70D+01 Trust test= 1.70D+01 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00032 0.00181 0.00260 0.00383 0.00464 Eigenvalues --- 0.00573 0.01001 0.01234 0.01424 0.01524 Eigenvalues --- 0.01814 0.01929 0.01959 0.02065 0.02074 Eigenvalues --- 0.02137 0.02157 0.02164 0.02172 0.02200 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02242 Eigenvalues --- 0.02255 0.02270 0.02277 0.02298 0.02486 Eigenvalues --- 0.02523 0.02801 0.02915 0.03911 0.04748 Eigenvalues --- 0.04894 0.04977 0.05540 0.05612 0.05701 Eigenvalues --- 0.05802 0.05949 0.06429 0.06775 0.07303 Eigenvalues --- 0.07621 0.08216 0.08978 0.09327 0.12313 Eigenvalues --- 0.13687 0.14598 0.15167 0.15972 0.15991 Eigenvalues --- 0.16004 0.16008 0.16010 0.16017 0.16030 Eigenvalues --- 0.16065 0.16138 0.16626 0.16813 0.17273 Eigenvalues --- 0.17998 0.18690 0.19698 0.21127 0.21969 Eigenvalues --- 0.22534 0.22832 0.23292 0.23767 0.24143 Eigenvalues --- 0.24354 0.24593 0.24868 0.25000 0.25078 Eigenvalues --- 0.25356 0.25841 0.25950 0.26726 0.27849 Eigenvalues --- 0.28309 0.28907 0.29433 0.30965 0.31918 Eigenvalues --- 0.32496 0.32850 0.33889 0.34451 0.34499 Eigenvalues --- 0.34557 0.34607 0.34792 0.35160 0.35330 Eigenvalues --- 0.35410 0.35455 0.35467 0.35524 0.35603 Eigenvalues --- 0.35668 0.35732 0.35948 0.36141 0.36228 Eigenvalues --- 0.37336 0.41367 0.42087 0.42664 0.42988 Eigenvalues --- 0.43239 0.44223 0.45355 0.46366 0.46540 Eigenvalues --- 0.46850 0.46892 0.47623 0.47720 0.48116 Eigenvalues --- 0.48911 0.49840 0.50908 0.52434 0.53517 Eigenvalues --- 0.53648 0.55575 0.56896 0.57769 0.61544 Eigenvalues --- 0.62736 0.66593 1.27122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.45882605D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.24101865D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65394 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 -0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61853 -0.00000 0.00000 -0.00000 -0.00000 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 -0.00000 0.00000 0.00000 0.00000 2.64785 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69914 -0.00000 0.00000 -0.00000 -0.00000 2.69914 A1 1.56373 -0.00000 0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 0.00000 0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 -0.00000 0.00000 0.00000 0.00000 1.91096 A5 2.27378 -0.00000 0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A7 1.79351 -0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90864 0.00000 0.00000 -0.00000 -0.00000 1.90863 A14 1.92468 -0.00000 0.00000 0.00000 0.00000 1.92468 A15 1.94170 -0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 -0.00000 0.00000 0.00000 0.00000 1.96967 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A19 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 0.00000 0.00000 0.00000 0.00000 1.89321 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89622 -0.00000 0.00000 -0.00000 -0.00000 1.89622 A25 1.94583 0.00000 0.00000 0.00000 0.00000 1.94583 A26 1.90580 -0.00000 0.00000 0.00000 0.00000 1.90580 A27 2.14683 -0.00000 0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 0.00000 0.00000 0.00000 0.00000 2.10647 A29 2.02988 -0.00000 0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92005 -0.00000 0.00000 0.00000 0.00000 1.92005 A33 1.89954 0.00000 0.00000 -0.00000 -0.00000 1.89954 A34 1.89642 0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10891 -0.00000 0.00000 -0.00000 -0.00000 2.10891 A38 2.19141 0.00000 0.00000 0.00000 0.00000 2.19141 A39 2.08243 0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 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 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 A44 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A45 2.00047 -0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A47 2.20524 -0.00000 0.00000 0.00000 0.00000 2.20524 A48 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A50 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A51 2.06654 0.00000 0.00000 -0.00000 -0.00000 2.06654 A52 2.12154 -0.00000 0.00000 -0.00000 -0.00000 2.12154 A53 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A54 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A55 2.14389 0.00000 0.00000 0.00000 0.00000 2.14389 A56 2.21243 0.00000 0.00000 -0.00000 -0.00000 2.21243 A57 1.92232 0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10624 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09329 A78 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A79 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A81 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A82 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A83 2.09588 -0.00000 0.00000 -0.00000 -0.00000 2.09588 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00702 D2 3.12438 0.00000 0.00000 -0.00000 -0.00000 3.12438 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14061 -0.00000 0.00000 -0.00001 -0.00001 3.14060 D5 -2.81044 0.00000 0.00000 -0.00000 -0.00000 -2.81044 D6 -0.73040 0.00000 0.00000 -0.00000 -0.00000 -0.73040 D7 1.39089 -0.00000 0.00000 -0.00000 -0.00000 1.39089 D8 3.10532 -0.00000 0.00000 -0.00000 -0.00000 3.10531 D9 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D10 -0.98487 0.00000 0.00000 0.00000 0.00000 -0.98487 D11 1.10143 0.00000 0.00000 0.00000 0.00000 1.10143 D12 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12233 D13 2.11174 0.00000 0.00000 -0.00000 -0.00000 2.11174 D14 -2.08515 -0.00000 0.00000 -0.00000 -0.00000 -2.08515 D15 -0.02572 0.00000 0.00000 -0.00000 -0.00000 -0.02572 D16 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D17 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13949 D18 -3.10565 0.00000 0.00000 0.00000 0.00000 -3.10564 D19 0.04334 0.00000 0.00000 0.00000 0.00000 0.04334 D20 -0.00805 -0.00000 0.00000 0.00000 0.00000 -0.00805 D21 -3.12406 -0.00000 0.00000 0.00000 0.00000 -3.12406 D22 0.00504 0.00000 0.00000 -0.00000 -0.00000 0.00504 D23 -3.13749 0.00000 0.00000 0.00001 0.00001 -3.13749 D24 0.00514 0.00000 0.00000 -0.00000 -0.00000 0.00514 D25 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D26 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D27 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D28 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D30 -0.92383 0.00000 0.00000 0.00001 0.00001 -0.92381 D31 1.24464 0.00000 0.00000 0.00001 0.00001 1.24465 D32 -2.99030 0.00000 0.00000 0.00001 0.00001 -2.99029 D33 -2.99436 0.00000 0.00000 0.00001 0.00001 -2.99435 D34 -0.82590 0.00000 0.00000 0.00001 0.00001 -0.82588 D35 1.22236 0.00000 0.00000 0.00001 0.00001 1.22237 D36 1.17278 0.00000 0.00000 0.00001 0.00001 1.17279 D37 -2.94194 0.00000 0.00000 0.00001 0.00001 -2.94193 D38 -0.89369 0.00000 0.00000 0.00001 0.00001 -0.89368 D39 1.16673 -0.00000 0.00000 0.00000 0.00000 1.16673 D40 -0.91777 0.00000 0.00000 0.00000 0.00000 -0.91777 D41 -3.01880 0.00000 0.00000 0.00000 0.00000 -3.01880 D42 -3.06523 -0.00000 0.00000 0.00000 0.00000 -3.06523 D43 1.13345 -0.00000 0.00000 0.00000 0.00000 1.13345 D44 -0.96757 -0.00000 0.00000 0.00000 0.00000 -0.96757 D45 -0.95882 -0.00000 0.00000 0.00000 0.00000 -0.95882 D46 -3.04332 0.00000 0.00000 0.00000 0.00000 -3.04332 D47 1.13883 0.00000 0.00000 0.00000 0.00000 1.13884 D48 -3.09552 0.00000 0.00000 0.00001 0.00001 -3.09552 D49 0.05007 0.00000 0.00000 0.00001 0.00001 0.05007 D50 1.12704 0.00000 0.00000 0.00000 0.00000 1.12705 D51 -2.01055 0.00000 0.00000 0.00001 0.00001 -2.01055 D52 -0.98595 0.00000 0.00000 0.00001 0.00001 -0.98595 D53 2.15964 0.00000 0.00000 0.00001 0.00001 2.15964 D54 1.12689 -0.00000 0.00000 0.00000 0.00000 1.12689 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06443 -0.00000 0.00000 0.00000 0.00000 -3.06442 D57 -1.06918 0.00000 0.00000 -0.00000 -0.00000 -1.06918 D58 3.11144 0.00000 0.00000 0.00000 0.00000 3.11144 D59 1.02269 0.00000 0.00000 0.00000 0.00000 1.02269 D60 -3.11721 0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06342 0.00000 0.00000 0.00000 0.00000 1.06342 D62 -1.02534 0.00000 0.00000 0.00000 0.00000 -1.02534 D63 1.91815 0.00000 0.00000 0.00004 0.00004 1.91819 D64 -1.25074 0.00000 0.00000 0.00004 0.00004 -1.25071 D65 -2.18492 0.00000 0.00000 0.00004 0.00004 -2.18488 D66 0.92937 0.00000 0.00000 0.00004 0.00004 0.92941 D67 -0.11976 0.00000 0.00000 0.00004 0.00004 -0.11972 D68 2.99453 0.00000 0.00000 0.00004 0.00004 2.99457 D69 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D70 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 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 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D74 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 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 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00210 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 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D86 3.13870 0.00000 0.00000 0.00001 0.00001 3.13871 D87 -3.14024 -0.00000 0.00000 -0.00001 -0.00001 -3.14025 D88 -0.00187 -0.00000 0.00000 0.00000 0.00000 -0.00187 D89 -3.11785 -0.00000 0.00000 0.00008 0.00008 -3.11778 D90 0.02400 0.00000 0.00000 0.00008 0.00008 0.02408 D91 0.02268 0.00000 0.00000 0.00008 0.00008 0.02276 D92 -3.11865 0.00000 0.00000 0.00009 0.00009 -3.11857 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 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 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 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D101 -3.14106 0.00000 0.00000 0.00001 0.00001 -3.14105 D102 0.00215 0.00000 0.00000 0.00001 0.00001 0.00216 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00029 D104 -3.13970 -0.00000 0.00000 0.00001 0.00001 -3.13969 D105 3.14133 -0.00000 0.00000 -0.00001 -0.00001 3.14132 D106 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D107 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D108 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D109 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D111 3.13963 0.00000 0.00000 -0.00001 -0.00001 3.13963 D112 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D113 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D114 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D115 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14096 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 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 0.000502 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-1.061026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701820 2.561321 2 9 0 -3.564243 -1.135611 1.728445 3 9 0 -6.998811 -1.092790 -1.443524 4 8 0 -0.864745 0.296234 -1.249980 5 7 0 -2.135485 2.031958 0.742196 6 7 0 1.550916 -1.020054 0.227157 7 7 0 -1.833428 2.739961 -0.366310 8 7 0 -3.515201 3.729896 0.758993 9 7 0 8.659152 0.912076 -1.677933 10 6 0 -1.554875 -0.207072 -0.135193 11 6 0 -0.884136 -1.560279 0.255171 12 6 0 -1.433948 0.798782 1.032339 13 6 0 -3.029923 -0.450658 -0.476123 14 6 0 -0.801622 -2.504742 -0.945139 15 6 0 0.479660 -1.381945 0.865331 16 6 0 -3.962318 -0.898736 0.460023 17 6 0 -3.507818 -0.232485 -1.769782 18 6 0 2.650891 -0.965781 1.052955 19 6 0 -5.297011 -1.122050 0.166963 20 6 0 -4.838948 -0.442720 -2.115097 21 6 0 -3.139712 2.632628 1.396842 22 6 0 2.402110 -1.304662 2.359963 23 6 0 -5.712470 -0.884492 -1.134351 24 6 0 3.947685 -0.566705 0.488201 25 6 0 -2.690695 3.745932 -0.313092 26 6 0 5.110933 -0.519292 1.271015 27 6 0 4.033240 -0.222244 -0.868497 28 6 0 6.322950 -0.140030 0.719944 29 6 0 5.240400 0.158543 -1.431379 30 6 0 6.394683 0.201866 -0.638241 31 6 0 7.642987 0.593398 -1.211425 32 1 0 -1.525477 -2.012166 1.018103 33 1 0 -0.376753 1.029770 1.186526 34 1 0 -1.850105 0.392438 1.954122 35 1 0 -0.146605 -2.087189 -1.711225 36 1 0 -1.792596 -2.665266 -1.377388 37 1 0 -0.401476 -3.472689 -0.632630 38 1 0 -1.066336 1.250127 -1.305938 39 1 0 -2.801650 0.104973 -2.520024 40 1 0 -5.984067 -1.468783 0.929572 41 1 0 -5.197510 -0.270237 -3.123562 42 1 0 -3.552418 2.246684 2.318647 43 1 0 3.084734 -1.344412 3.196732 44 1 0 -2.712062 4.513900 -1.074233 45 1 0 5.076468 -0.781808 2.323109 46 1 0 3.134821 -0.257616 -1.474151 47 1 0 7.216292 -0.107248 1.334311 48 1 0 5.295546 0.423229 -2.481988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430788 0.000000 3 F 8.744291 4.675413 0.000000 4 O 4.596463 4.267140 6.292346 0.000000 5 N 5.057630 3.612137 6.180078 2.931941 0.000000 6 N 2.560016 5.332173 8.711734 3.122494 4.813480 7 N 5.914176 4.733263 6.521622 2.773268 1.349552 8 N 7.137838 4.961392 6.343889 4.780264 2.187897 9 N 9.346089 12.853319 15.787535 9.553377 11.119143 10 C 3.849745 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087694 6.363440 2.390083 3.835001 12 C 3.655532 2.960507 6.377746 2.405312 1.448123 13 C 5.008353 2.369553 4.135248 2.417581 2.906493 14 C 3.917811 4.081010 6.375512 2.818223 5.020750 15 C 1.747024 4.142318 7.832111 3.016331 4.302195 16 C 5.222233 1.350358 3.589072 3.734572 3.464954 17 C 6.249102 3.613366 3.610208 2.745100 3.649799 18 C 2.535378 6.254040 9.968214 4.388153 5.656183 19 C 6.530109 2.332573 2.343213 4.864590 4.502655 20 C 7.395737 4.108258 2.353425 4.133857 4.647243 21 C 5.939507 3.806549 6.069520 4.199985 1.340835 22 C 1.710515 6.002063 10.143408 5.125124 5.860031 23 C 7.489787 3.587972 1.339273 4.990784 4.982161 24 C 3.975909 7.634849 11.128078 5.188971 6.619858 25 C 7.055675 5.362875 6.576548 4.014009 2.087965 26 C 4.698513 8.709063 12.423508 6.536760 7.700591 27 C 4.972797 8.080847 11.081275 4.940102 6.762316 28 C 6.072996 9.988235 13.529881 7.465513 8.732877 29 C 6.289767 9.443572 12.303019 6.109391 7.914403 30 C 6.761451 10.323287 13.479996 7.285768 8.832814 31 C 8.185783 11.714705 14.740399 8.513007 10.074949 32 H 2.767351 2.330129 6.071429 3.302950 4.099167 33 H 3.259218 3.891355 7.434654 2.590901 2.072425 34 H 3.393835 2.307408 6.345005 3.353574 2.058697 35 H 4.382703 4.941364 6.929158 2.531636 5.190596 36 H 4.786371 3.889058 5.438909 3.106062 5.164699 37 H 3.829427 4.586906 7.060192 3.847145 5.932796 38 H 5.193345 4.597692 6.379848 0.976566 2.439096 39 H 6.457773 4.491111 4.495514 2.324047 3.846963 40 H 6.933415 2.569971 2.608191 5.837224 5.205947 41 H 8.351466 5.192148 2.596884 4.754372 5.442443 42 H 5.845107 3.433424 6.097839 4.874725 2.130495 43 H 2.445364 6.812368 11.102845 6.169550 6.683959 44 H 7.990134 6.363819 7.067359 4.607838 3.129200 45 H 4.429058 8.668372 12.652928 7.016206 7.901191 46 H 4.904632 7.476962 10.168036 4.043950 6.158772 47 H 6.771541 10.836642 14.517466 8.493793 9.611583 48 H 7.113902 9.932451 12.430927 6.283562 8.258546 6 7 8 9 10 6 N 0.000000 7 N 5.093495 0.000000 8 N 6.964942 2.252696 0.000000 9 N 7.608515 10.731064 12.731598 0.000000 10 C 3.230816 2.969176 4.488003 10.390326 0.000000 11 C 2.494415 4.447410 5.929781 10.046082 1.559950 12 C 3.586906 2.425691 3.605241 10.451271 1.545800 13 C 4.669358 3.409356 4.386119 11.829449 1.533406 14 C 3.018777 5.376483 7.009871 10.085528 2.550037 15 C 1.298392 4.884406 6.488540 8.867627 2.553567 16 C 5.519484 4.295941 4.659778 12.928705 2.574581 17 C 5.495346 3.689004 4.700555 12.221031 2.546864 18 C 1.376529 5.987984 7.756062 6.861727 4.435741 19 C 6.848952 5.214970 5.202569 14.223776 3.864204 20 C 6.830068 4.713901 5.236738 13.572962 3.841964 21 C 6.059063 2.196953 1.323571 12.313721 3.594821 22 C 2.313956 6.459978 7.932493 7.769755 4.805022 23 C 7.391134 5.364095 5.450259 14.493676 4.329297 24 C 2.453195 6.714573 8.615613 5.392295 5.549425 25 C 6.402949 1.322769 1.352565 11.777629 4.116792 26 C 3.743544 7.843960 9.629536 4.830628 6.819670 27 C 2.828230 6.591254 8.674508 4.831245 5.636044 28 C 4.877457 8.717843 10.571994 3.509213 7.924385 29 C 4.213326 7.605072 9.706330 3.509483 6.927447 30 C 5.069919 8.614968 10.611553 2.590980 7.975948 31 C 6.464214 9.753173 11.756927 1.162659 9.295143 32 H 3.327774 4.959248 6.082551 10.933731 2.142270 33 H 2.972890 2.730925 4.162130 9.479797 2.159789 34 H 4.067491 3.300840 3.916569 11.131321 2.193584 35 H 2.788850 5.287300 7.161557 9.302583 2.828770 36 H 4.057137 5.499129 6.959137 11.051096 2.764467 37 H 3.250614 6.381099 7.969262 10.119970 3.498861 38 H 3.788682 1.921181 4.050943 9.738468 1.932031 39 H 5.268541 3.538234 4.939755 11.520005 2.709103 40 H 7.580945 6.051499 5.757662 15.062916 4.726879 41 H 7.571711 5.289686 5.822840 13.981945 4.712020 42 H 6.410143 3.226026 2.152633 12.918060 4.004052 43 H 3.358003 7.318858 8.674694 7.741333 5.824194 44 H 7.105719 2.102383 2.149514 11.943286 4.950601 45 H 4.108441 8.208683 9.829481 5.631448 7.095651 46 H 2.446327 5.907307 8.069076 5.650481 4.877357 47 H 5.844270 9.638264 11.411381 3.492060 8.893974 48 H 4.841981 7.788813 9.953254 3.492753 7.268630 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066686 0.000000 15 C 1.504672 2.906090 3.870913 2.485992 0.000000 16 C 3.155125 3.098672 1.395172 3.813626 4.486528 17 C 3.570320 3.635427 1.396258 3.628593 4.915797 18 C 3.672370 4.449721 5.905513 4.275585 2.218702 19 C 4.435459 4.400197 2.450309 4.832922 5.824534 20 C 4.744223 4.800178 2.441080 4.681959 6.168686 21 C 4.896071 2.530906 3.609253 6.110983 5.431313 22 C 3.910869 4.571914 6.187058 4.756867 2.436331 23 C 5.069543 5.082687 2.795985 5.174692 6.525999 24 C 4.938419 5.578764 7.044885 5.326008 3.582463 25 C 5.634045 3.474952 4.213434 6.560412 6.142879 26 C 6.168991 6.680550 8.326509 6.619038 4.728366 27 C 5.218577 5.877568 7.077740 5.347107 4.120558 28 C 7.360381 7.819745 9.434156 7.689206 5.975578 29 C 6.580937 7.143299 8.347567 6.620841 5.505690 30 C 7.542184 8.027117 9.448559 7.694590 6.305290 31 C 8.916336 9.352401 10.749034 8.998933 7.715449 32 H 1.094343 2.812474 2.633320 2.149631 2.107390 33 H 2.798787 1.093064 3.463434 4.149371 2.579337 34 H 2.762722 1.089948 2.829995 4.230683 3.124373 35 H 2.165248 4.184880 3.537970 1.091002 2.743760 36 H 2.170609 4.234978 2.692164 1.092994 3.440908 37 H 2.162976 4.699318 4.008229 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781440 3.745973 39 H 3.761865 3.869271 2.130343 3.645680 4.943536 40 H 5.145142 5.084879 3.426299 5.607628 6.464629 41 H 5.628965 5.707777 3.426356 5.390953 7.026907 42 H 5.086319 2.870353 3.919107 6.387115 5.615758 43 H 4.944826 5.449436 7.188720 5.797001 3.496176 44 H 6.481071 4.457951 5.010549 7.275148 6.979254 45 H 6.356979 6.822746 8.582478 6.942757 4.859622 46 H 4.565030 5.317153 6.247992 4.563443 3.713109 47 H 8.300167 8.702800 10.410597 8.673570 6.872191 48 H 7.043778 7.601159 8.608171 6.936164 6.136445 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640075 6.814343 0.000000 19 C 1.384615 2.782718 7.998659 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744976 4.286244 6.826265 4.501572 4.967785 22 C 6.654359 7.289143 1.372954 8.007438 8.555818 23 C 2.367544 2.385241 8.645040 1.386527 1.385664 24 C 7.917019 7.797097 1.469654 9.266931 9.165012 25 C 4.877261 4.314793 7.252508 5.542615 5.040538 26 C 9.117323 9.143937 2.509723 10.483681 10.510555 27 C 8.133361 7.594733 2.481070 9.430557 8.962050 28 C 10.316489 10.141562 3.778463 11.674487 11.520288 29 C 9.454378 8.763488 3.760528 10.734600 10.120387 30 C 10.473060 9.976400 4.270775 11.793931 11.348615 31 C 11.819616 11.195280 5.699077 13.125786 12.557423 32 H 2.736672 3.856066 4.305600 3.967520 4.822778 33 H 4.135603 4.487383 3.628594 5.466148 5.742832 34 H 2.891523 4.123834 4.787047 4.167586 5.117540 35 H 4.548232 3.839415 4.089527 5.566486 4.988534 36 H 3.347298 3.002396 5.342227 4.128857 3.842419 37 H 4.527552 4.630486 4.294500 5.489182 5.574009 38 H 4.015339 2.893808 4.928732 5.069051 4.213440 39 H 3.351904 1.084164 6.606277 3.866821 2.148143 40 H 2.152417 3.866103 8.650476 1.083440 3.410881 41 H 3.842238 2.165457 8.917649 3.400447 1.084121 42 H 3.676434 4.781582 7.099504 4.361390 5.342859 43 H 7.572922 8.328528 2.219766 8.915301 9.581926 44 H 5.763134 4.862631 7.956953 6.323485 5.493189 45 H 9.229540 9.525937 2.744186 10.600651 10.868676 46 H 7.383865 6.649262 2.668698 8.633441 8.001629 47 H 11.240648 11.165018 4.653937 12.608540 12.543515 48 H 9.803625 8.856433 4.628106 11.027560 10.178037 21 22 23 24 25 21 C 0.000000 22 C 6.865977 0.000000 23 C 5.039460 8.844952 0.000000 24 C 7.828956 2.537100 9.800625 0.000000 25 C 2.089243 7.654435 5.589850 7.956695 0.000000 26 C 8.833096 3.023299 11.093476 1.402923 9.031442 27 C 8.045700 3.775601 9.771802 1.402355 7.827273 28 C 9.883713 4.406701 12.200162 2.424385 9.869836 29 C 9.184019 4.956927 11.006430 2.425259 8.776229 30 C 10.047629 5.215313 12.165913 2.801316 9.757572 31 C 11.279544 6.619987 13.437199 4.229636 10.841146 32 H 4.931867 4.210355 4.841034 5.685566 6.023745 33 H 3.201145 3.814264 6.125417 4.662312 3.870493 34 H 2.644258 4.596323 5.107551 6.056669 4.134341 35 H 6.394955 4.866505 5.723470 4.890047 6.515556 36 H 6.130151 5.780535 4.312265 6.390243 6.560699 37 H 6.992252 4.638539 5.929346 5.349412 7.579652 38 H 3.676305 5.656491 5.115917 5.626741 3.139002 39 H 4.673881 7.271895 3.372240 7.419844 4.259043 40 H 5.013011 8.508873 2.162161 9.982397 6.291563 41 H 5.752844 9.428324 2.144633 9.837038 5.505678 42 H 1.081205 6.933266 5.137440 8.216888 3.149026 43 H 7.602642 1.080620 9.816343 2.947144 8.460853 44 H 3.135009 8.473731 6.176463 8.520914 1.081465 45 H 8.945499 2.725238 11.329861 2.165019 9.369034 46 H 7.481035 4.041485 8.875979 2.146418 7.163316 47 H 10.712500 5.065778 13.185268 3.407462 10.756827 48 H 9.543602 5.899327 11.167035 3.408624 8.917652 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136971 8.074132 7.515918 8.388942 33 H 5.702757 5.023813 6.817049 6.258184 7.061696 34 H 7.053647 6.554293 8.282846 7.860762 8.644836 35 H 6.244499 4.653957 7.180331 5.843068 7.012811 36 H 7.699218 6.337798 8.754296 7.578907 8.706223 37 H 6.537054 5.503429 7.625876 6.756819 7.725941 38 H 6.923163 5.325871 7.787058 6.401734 7.563826 39 H 8.796059 7.039200 9.685853 8.115576 9.387387 40 H 11.140788 10.253455 12.380315 11.584944 12.588985 41 H 11.208851 9.502335 12.145390 10.582877 11.865017 42 H 9.154333 8.590442 10.284705 9.784512 10.576828 43 H 2.914566 4.322616 4.251007 5.322141 5.296580 44 H 9.593355 8.244543 10.320348 9.074047 10.085461 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146737 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873947 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381934 3.255965 0.000000 34 H 10.008989 2.600699 1.779371 0.000000 35 H 8.253066 3.058782 4.262084 4.741860 0.000000 36 H 9.983820 2.497252 4.715034 4.522368 1.776206 37 H 9.032245 2.474151 4.856138 4.871244 1.774243 38 H 8.734559 4.031691 2.595468 3.460913 3.485375 39 H 10.537620 4.316159 4.524807 4.583236 3.536805 40 H 13.947511 4.492452 6.144165 4.647956 6.436785 41 H 13.010784 5.802717 6.595951 6.117772 5.550464 42 H 11.854614 4.892618 3.584331 2.543419 6.828023 43 H 6.630583 5.142603 4.653983 5.377114 5.922948 44 H 11.073220 6.955242 4.764857 5.186555 7.110675 45 H 4.579426 6.841235 5.857581 7.035084 6.727582 46 H 4.595303 5.568497 4.589959 6.084827 3.764478 47 H 2.674648 8.952499 7.679127 9.101286 8.210220 48 H 2.674653 8.044137 6.782393 8.410728 6.042622 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982820 4.816677 0.000000 39 H 3.161966 4.703483 2.407633 0.000000 40 H 4.931740 6.133632 6.047649 4.950171 0.000000 41 H 4.514280 6.281909 4.762548 2.499037 4.299195 42 H 6.394130 7.165871 4.506812 5.344466 4.652649 43 H 6.815832 5.598860 6.651094 8.332558 9.348723 44 H 7.244152 8.325829 3.662556 4.640795 7.107302 45 H 8.026526 6.781231 7.418408 9.290159 11.169123 46 H 5.485032 4.852860 4.466688 6.038792 9.507835 47 H 9.749709 8.557187 8.798597 10.735926 13.276561 48 H 7.810294 7.145233 6.522299 8.103537 11.935163 41 42 43 44 45 41 H 0.000000 42 H 6.217625 0.000000 43 H 10.473563 7.597288 0.000000 44 H 5.767597 4.166306 9.282446 0.000000 45 H 11.639697 9.144914 2.246496 10.012375 0.000000 46 H 8.494025 8.085544 4.795913 7.557337 4.296970 47 H 13.190970 11.066844 4.697761 11.212863 2.451856 48 H 10.535499 10.230228 6.345085 9.101491 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760229 0.0623329 0.0596375 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4229321922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= -0.000000 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 3427 3132. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1628 992. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000483 -0.000002882 -0.000001851 2 9 0.000000296 -0.000002273 -0.000000632 3 9 -0.000000027 0.000001171 -0.000000157 4 8 -0.000000315 0.000001311 0.000000631 5 7 -0.000000051 -0.000001103 0.000002716 6 7 0.000000078 -0.000000187 -0.000001279 7 7 -0.000000257 0.000000302 0.000003570 8 7 -0.000000154 -0.000001140 0.000004957 9 7 -0.000000283 0.000002454 -0.000000059 10 6 0.000000037 0.000000151 0.000000022 11 6 0.000000169 -0.000000488 -0.000001560 12 6 0.000000094 -0.000001250 0.000001262 13 6 -0.000000000 0.000000312 0.000000046 14 6 0.000000051 0.000001028 -0.000002654 15 6 0.000000169 -0.000000964 -0.000001652 16 6 0.000000045 -0.000000778 -0.000000524 17 6 -0.000000250 0.000001753 0.000000314 18 6 0.000000154 -0.000001047 -0.000001367 19 6 0.000000176 -0.000000578 -0.000000403 20 6 -0.000000194 0.000002088 0.000000284 21 6 -0.000000017 -0.000001747 0.000003508 22 6 0.000000490 -0.000002539 -0.000001703 23 6 -0.000000265 0.000000858 -0.000000138 24 6 0.000000134 -0.000000290 -0.000001068 25 6 -0.000000281 0.000000153 0.000004649 26 6 0.000000139 -0.000001147 -0.000001154 27 6 -0.000000141 0.000001203 -0.000000628 28 6 0.000000149 -0.000000389 -0.000000873 29 6 -0.000000270 0.000001947 -0.000000491 30 6 -0.000000151 0.000001116 -0.000000540 31 6 -0.000000115 0.000001914 -0.000000262 32 1 0.000000271 -0.000001277 -0.000001976 33 1 0.000000107 -0.000001416 0.000001336 34 1 0.000000260 -0.000002364 0.000000754 35 1 -0.000000101 0.000001923 -0.000002245 36 1 -0.000000011 0.000001436 -0.000002689 37 1 0.000000142 0.000000669 -0.000003794 38 1 -0.000000271 0.000001369 0.000001694 39 1 -0.000000327 0.000002693 0.000000617 40 1 0.000000207 -0.000001484 -0.000000777 41 1 -0.000000425 0.000003198 0.000000504 42 1 0.000000186 -0.000002929 0.000003101 43 1 0.000000551 -0.000003455 -0.000001867 44 1 -0.000000452 0.000001048 0.000005626 45 1 0.000000280 -0.000002330 -0.000001478 46 1 -0.000000168 0.000001856 -0.000000626 47 1 0.000000199 -0.000001044 -0.000001018 48 1 -0.000000341 0.000003148 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005626 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 0.000000177 RMS 0.000000047 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 97 DE= 0.00D+00 DEPred=-1.06D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00195 0.00305 0.00357 0.00483 Eigenvalues --- 0.00567 0.00998 0.01231 0.01422 0.01524 Eigenvalues --- 0.01813 0.01929 0.01965 0.02069 0.02074 Eigenvalues --- 0.02137 0.02159 0.02164 0.02172 0.02202 Eigenvalues --- 0.02205 0.02212 0.02220 0.02240 0.02242 Eigenvalues --- 0.02254 0.02269 0.02277 0.02298 0.02487 Eigenvalues --- 0.02525 0.02793 0.02928 0.03899 0.04740 Eigenvalues --- 0.04855 0.04966 0.05529 0.05613 0.05703 Eigenvalues --- 0.05769 0.05926 0.06420 0.06781 0.07308 Eigenvalues --- 0.07643 0.08198 0.08923 0.09303 0.12266 Eigenvalues --- 0.13318 0.14669 0.15164 0.15887 0.15983 Eigenvalues --- 0.16001 0.16004 0.16009 0.16019 0.16032 Eigenvalues --- 0.16047 0.16137 0.16617 0.16794 0.17149 Eigenvalues --- 0.17991 0.18652 0.19835 0.20994 0.21936 Eigenvalues --- 0.22523 0.22830 0.23168 0.23683 0.24084 Eigenvalues --- 0.24380 0.24589 0.24878 0.25001 0.25065 Eigenvalues --- 0.25328 0.25852 0.25964 0.26619 0.27790 Eigenvalues --- 0.28000 0.28447 0.29375 0.30871 0.31840 Eigenvalues --- 0.32300 0.32894 0.33865 0.34446 0.34484 Eigenvalues --- 0.34559 0.34577 0.34800 0.35129 0.35272 Eigenvalues --- 0.35407 0.35435 0.35472 0.35525 0.35593 Eigenvalues --- 0.35611 0.35720 0.35897 0.36155 0.36224 Eigenvalues --- 0.37377 0.41318 0.42077 0.42747 0.42999 Eigenvalues --- 0.43236 0.44303 0.45341 0.46258 0.46408 Eigenvalues --- 0.46593 0.46886 0.47623 0.47712 0.48110 Eigenvalues --- 0.48932 0.49548 0.50648 0.52247 0.53383 Eigenvalues --- 0.53704 0.55518 0.56830 0.57933 0.61608 Eigenvalues --- 0.62721 0.66613 1.27064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.22000045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17705 0.82295 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 -0.00000 0.00000 -0.00000 3.23241 R3 2.55181 0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 -0.00000 0.00000 -0.00000 2.65394 R6 1.84544 -0.00000 -0.00000 0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 -0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 0.00000 -0.00000 0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 0.00000 2.45361 R11 2.60126 0.00000 0.00000 -0.00000 0.00000 2.60126 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 0.00000 -0.00000 2.50119 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 2.06801 -0.00000 -0.00000 0.00000 -0.00000 2.06801 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 0.00000 -0.00000 2.63649 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 2.06552 0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 0.00000 -0.00000 2.61654 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 2.62016 -0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 R36 2.61853 0.00000 0.00000 -0.00000 0.00000 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 2.04207 0.00000 -0.00000 0.00000 -0.00000 2.04207 R40 2.65114 -0.00000 0.00000 -0.00000 0.00000 2.65114 R41 2.65007 -0.00000 -0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 0.00000 0.00000 -0.00000 0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 0.00000 -0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69914 0.00000 0.00000 -0.00000 0.00000 2.69914 A1 1.56373 -0.00000 0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 0.00000 -0.00000 0.00000 1.86931 A3 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A4 1.91096 -0.00000 -0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 -0.00000 0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 -0.00000 -0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 0.00000 0.00000 0.00000 0.00000 1.79351 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 1.90863 0.00000 0.00000 -0.00000 0.00000 1.90864 A14 1.92468 0.00000 -0.00000 0.00000 -0.00000 1.92468 A15 1.94170 0.00000 -0.00000 0.00000 -0.00000 1.94170 A16 1.96967 -0.00000 -0.00000 0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 -0.00000 -0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 -0.00000 0.00000 -0.00000 0.00000 1.90047 A20 1.87278 0.00000 0.00000 -0.00000 0.00000 1.87278 A21 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89321 -0.00000 -0.00000 0.00000 -0.00000 1.89321 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 -0.00000 0.00000 -0.00000 0.00000 1.89622 A25 1.94583 -0.00000 -0.00000 0.00000 -0.00000 1.94583 A26 1.90580 0.00000 -0.00000 0.00000 -0.00000 1.90580 A27 2.14683 0.00000 0.00000 0.00000 0.00000 2.14683 A28 2.10647 -0.00000 -0.00000 0.00000 -0.00000 2.10647 A29 2.02988 -0.00000 0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 -0.00000 0.00000 -0.00000 0.00000 1.92527 A31 1.93063 -0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92005 -0.00000 -0.00000 -0.00000 -0.00000 1.92005 A33 1.89954 0.00000 0.00000 -0.00000 0.00000 1.89954 A34 1.89642 0.00000 -0.00000 0.00000 -0.00000 1.89642 A35 1.89118 0.00000 0.00000 -0.00000 0.00000 1.89118 A36 1.98258 -0.00000 -0.00000 0.00000 0.00000 1.98258 A37 2.10891 0.00000 0.00000 -0.00000 0.00000 2.10891 A38 2.19141 -0.00000 -0.00000 0.00000 -0.00000 2.19141 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04281 -0.00000 -0.00000 0.00000 -0.00000 2.04281 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 2.05652 -0.00000 -0.00000 -0.00000 -0.00000 2.05652 A44 2.09267 0.00000 0.00000 -0.00000 0.00000 2.09267 A45 2.00047 0.00000 0.00000 -0.00000 0.00000 2.00047 A46 2.07748 0.00000 0.00000 -0.00000 0.00000 2.07748 A47 2.20524 -0.00000 -0.00000 0.00000 -0.00000 2.20524 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11054 0.00000 0.00000 -0.00000 0.00000 2.11054 A50 2.12402 -0.00000 -0.00000 0.00000 -0.00000 2.12402 A51 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 A52 2.12154 0.00000 0.00000 -0.00000 0.00000 2.12154 A53 2.09510 -0.00000 -0.00000 0.00000 -0.00000 2.09510 A54 1.92684 0.00000 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A73 2.07364 0.00000 0.00000 -0.00000 0.00000 2.07364 A74 2.09917 -0.00000 -0.00000 0.00000 -0.00000 2.09917 A75 2.09104 -0.00000 -0.00000 0.00000 -0.00000 2.09104 A76 2.09886 0.00000 0.00000 -0.00000 0.00000 2.09886 A77 2.09329 -0.00000 -0.00000 0.00000 -0.00000 2.09329 A78 2.09019 -0.00000 0.00000 -0.00000 0.00000 2.09019 A79 2.10002 0.00000 0.00000 -0.00000 0.00000 2.10002 A80 2.09297 -0.00000 -0.00000 0.00000 -0.00000 2.09297 A81 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A82 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A83 2.09588 0.00000 0.00000 0.00000 0.00000 2.09588 A84 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 A85 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00702 0.00000 0.00000 -0.00000 0.00000 0.00703 D2 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D3 -0.00388 -0.00000 -0.00000 0.00000 -0.00000 -0.00388 D4 3.14060 0.00000 0.00001 0.00000 0.00001 3.14061 D5 -2.81044 0.00000 0.00000 -0.00000 -0.00000 -2.81044 D6 -0.73040 -0.00000 0.00000 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0.00000 0.00000 0.00300 D79 0.00210 -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 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D86 3.13871 -0.00000 -0.00001 -0.00000 -0.00001 3.13870 D87 -3.14025 0.00000 0.00001 -0.00000 0.00001 -3.14025 D88 -0.00187 0.00000 -0.00000 -0.00000 -0.00000 -0.00188 D89 -3.11778 -0.00000 -0.00006 -0.00001 -0.00007 -3.11785 D90 0.02408 -0.00000 -0.00006 -0.00001 -0.00007 0.02400 D91 0.02276 -0.00000 -0.00007 -0.00001 -0.00008 0.02269 D92 -3.11857 -0.00000 -0.00007 -0.00001 -0.00008 -3.11864 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 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D96 -3.14006 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 -0.00000 0.00000 3.14041 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14096 0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 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 0.000374 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-4.056975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701792 2.561315 2 9 0 -3.564246 -1.135642 1.728431 3 9 0 -6.998806 -1.092798 -1.443547 4 8 0 -0.864749 0.296264 -1.249967 5 7 0 -2.135506 2.031955 0.742226 6 7 0 1.550922 -1.020047 0.227146 7 7 0 -1.833451 2.739973 -0.366270 8 7 0 -3.515230 3.729887 0.759043 9 7 0 8.659180 0.912004 -1.677946 10 6 0 -1.554879 -0.207061 -0.135188 11 6 0 -0.884131 -1.560268 0.255160 12 6 0 -1.433962 0.798780 1.032356 13 6 0 -3.029925 -0.450652 -0.476126 14 6 0 -0.801612 -2.504717 -0.945160 15 6 0 0.479663 -1.381933 0.865322 16 6 0 -3.962319 -0.898750 0.460012 17 6 0 -3.507817 -0.232463 -1.769783 18 6 0 2.650894 -0.965767 1.052946 19 6 0 -5.297010 -1.122070 0.166944 20 6 0 -4.838945 -0.442703 -2.115104 21 6 0 -3.139737 2.632612 1.396879 22 6 0 2.402110 -1.304636 2.359957 23 6 0 -5.712466 -0.884496 -1.134368 24 6 0 3.947692 -0.566703 0.488192 25 6 0 -2.690723 3.745940 -0.313040 26 6 0 5.110920 -0.519203 1.271031 27 6 0 4.033271 -0.222342 -0.868529 28 6 0 6.322942 -0.139960 0.719958 29 6 0 5.240436 0.158425 -1.431413 30 6 0 6.394700 0.201832 -0.638251 31 6 0 7.643011 0.593344 -1.211436 32 1 0 -1.525470 -2.012168 1.018088 33 1 0 -0.376770 1.029773 1.186549 34 1 0 -1.850119 0.392422 1.954133 35 1 0 -0.146598 -2.087152 -1.711242 36 1 0 -1.792585 -2.665242 -1.377410 37 1 0 -0.401460 -3.472666 -0.632662 38 1 0 -1.066347 1.250156 -1.305914 39 1 0 -2.801650 0.105010 -2.520017 40 1 0 -5.984065 -1.468819 0.929546 41 1 0 -5.197506 -0.270208 -3.123568 42 1 0 -3.552443 2.246654 2.318678 43 1 0 3.084733 -1.344385 3.196727 44 1 0 -2.712092 4.513918 -1.074172 45 1 0 5.076434 -0.781632 2.323145 46 1 0 3.134868 -0.257779 -1.474202 47 1 0 7.216269 -0.107110 1.334345 48 1 0 5.295602 0.423031 -2.482041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430785 0.000000 3 F 8.744291 4.675413 0.000000 4 O 4.596450 4.267140 6.292346 0.000000 5 N 5.057607 3.612141 6.180078 2.931941 0.000000 6 N 2.560016 5.332181 8.711736 3.122499 4.813499 7 N 5.914152 4.733267 6.521622 2.773269 1.349552 8 N 7.137813 4.961400 6.343894 4.780265 2.187897 9 N 9.346089 12.853342 15.787549 9.553404 11.119207 10 C 3.849733 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087693 6.363441 2.390083 3.835002 12 C 3.655510 2.960509 6.377746 2.405311 1.448123 13 C 5.008347 2.369553 4.135248 2.417581 2.906493 14 C 3.917822 4.081005 6.375509 2.818224 5.020751 15 C 1.747025 4.142320 7.832112 3.016328 4.302196 16 C 5.222229 1.350359 3.589072 3.734571 3.464956 17 C 6.249096 3.613366 3.610208 2.745099 3.649797 18 C 2.535378 6.254047 9.968216 4.388152 5.656192 19 C 6.530108 2.332573 2.343213 4.864590 4.502657 20 C 7.395734 4.108258 2.353425 4.133856 4.647241 21 C 5.939483 3.806557 6.069523 4.199986 1.340835 22 C 1.710515 6.002065 10.143408 5.125114 5.860021 23 C 7.489785 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634860 11.128081 5.188978 6.619883 25 C 7.055650 5.362881 6.576550 4.014010 2.087965 26 C 4.698511 8.709060 12.423502 6.536746 7.700568 27 C 4.972799 8.080877 11.081293 4.940147 6.762411 28 C 6.072993 9.988238 13.529879 7.465508 8.732873 29 C 6.289768 9.443604 12.303039 6.109437 7.914503 30 C 6.761451 10.323305 13.480007 7.285789 8.832865 31 C 8.185782 11.714726 14.740412 8.513032 10.075008 32 H 2.767353 2.330127 6.071432 3.302950 4.099167 33 H 3.259190 3.891357 7.434654 2.590901 2.072425 34 H 3.393816 2.307412 6.345004 3.353574 2.058697 35 H 4.382711 4.941360 6.929152 2.531637 5.190597 36 H 4.786380 3.889050 5.438905 3.106065 5.164699 37 H 3.829446 4.586900 7.060189 3.847146 5.932797 38 H 5.193327 4.597693 6.379847 0.976566 2.439096 39 H 6.457766 4.491112 4.495514 2.324046 3.846960 40 H 6.933416 2.569971 2.608191 5.837224 5.205950 41 H 8.351463 5.192149 2.596884 4.754372 5.442440 42 H 5.845085 3.433432 6.097844 4.874725 2.130494 43 H 2.445364 6.812370 11.102846 6.169540 6.683947 44 H 7.990109 6.363825 7.067362 4.607839 3.129200 45 H 4.429054 8.668353 12.652913 7.016170 7.901117 46 H 4.904636 7.477007 10.168065 4.044030 6.158919 47 H 6.771538 10.836636 14.517459 8.493776 9.611551 48 H 7.113904 9.932494 12.430956 6.283630 8.258687 6 7 8 9 10 6 N 0.000000 7 N 5.093513 0.000000 8 N 6.964961 2.252696 0.000000 9 N 7.608517 10.731135 12.731678 0.000000 10 C 3.230825 2.969177 4.488004 10.390351 0.000000 11 C 2.494415 4.447411 5.929783 10.046085 1.559950 12 C 3.586924 2.425691 3.605241 10.451319 1.545800 13 C 4.669363 3.409356 4.386122 11.829470 1.533406 14 C 3.018768 5.376484 7.009873 10.085512 2.550037 15 C 1.298392 4.884406 6.488541 8.867629 2.553567 16 C 5.519490 4.295944 4.659785 12.928725 2.574581 17 C 5.495349 3.689002 4.700557 12.221050 2.546864 18 C 1.376529 5.987991 7.756071 6.861727 4.435744 19 C 6.848956 5.214972 5.202577 14.223794 3.864204 20 C 6.830070 4.713899 5.236741 13.572978 3.841964 21 C 6.059082 2.196953 1.323571 12.313792 3.594822 22 C 2.313956 6.459965 7.932481 7.769754 4.805016 23 C 7.391137 5.364095 5.450264 14.493692 4.329297 24 C 2.453196 6.714597 8.615639 5.392295 5.549435 25 C 6.402967 1.322769 1.352565 11.777710 4.116794 26 C 3.743545 7.843932 9.629505 4.830628 6.819660 27 C 2.828232 6.591358 8.674617 4.831245 5.636084 28 C 4.877458 8.717836 10.571986 3.509213 7.924383 29 C 4.213328 7.605182 9.706448 3.509482 6.927488 30 C 5.069921 8.615022 10.611613 2.590980 7.975969 31 C 6.464217 9.753238 11.756999 1.162659 9.295167 32 H 3.327773 4.959248 6.082552 10.933731 2.142270 33 H 2.972912 2.730925 4.162128 9.479852 2.159789 34 H 4.067509 3.300840 3.916569 11.131367 2.193584 35 H 2.788841 5.287302 7.161559 9.302568 2.828770 36 H 4.057130 5.499130 6.959139 11.051082 2.764466 37 H 3.250600 6.381100 7.969264 10.119938 3.498861 38 H 3.788692 1.921181 4.050944 9.738512 1.932030 39 H 5.268542 3.538230 4.939754 11.520024 2.709102 40 H 7.580949 6.051502 5.757670 15.062933 4.726879 41 H 7.571711 5.289683 5.822841 13.981959 4.712020 42 H 6.410161 3.226026 2.152633 12.918128 4.004053 43 H 3.358003 7.318843 8.674679 7.741330 5.824188 44 H 7.105736 2.102383 2.149514 11.943373 4.950603 45 H 4.108441 8.208603 9.829390 5.631448 7.095621 46 H 2.446329 5.907472 8.069242 5.650480 4.877423 47 H 5.844271 9.638226 11.411336 3.492060 8.893962 48 H 4.841983 7.788973 9.953426 3.492752 7.268688 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066684 0.000000 15 C 1.504672 2.906092 3.870914 2.485992 0.000000 16 C 3.155125 3.098674 1.395172 3.813621 4.486530 17 C 3.570321 3.635426 1.396258 3.628593 4.915797 18 C 3.672370 4.449730 5.905515 4.275582 2.218702 19 C 4.435459 4.400198 2.450309 4.832917 5.824535 20 C 4.744224 4.800177 2.441080 4.681958 6.168686 21 C 4.896073 2.530906 3.609255 6.110984 5.431315 22 C 3.910869 4.571906 6.187055 4.756872 2.436331 23 C 5.069544 5.082687 2.795985 5.174689 6.526000 24 C 4.938420 5.578786 7.044892 5.326001 3.582464 25 C 5.634046 3.474952 4.213436 6.560414 6.142879 26 C 6.168991 6.680534 8.326501 6.619049 4.728366 27 C 5.218579 5.877643 7.077771 5.347074 4.120560 28 C 7.360382 7.819744 9.434154 7.689212 5.975578 29 C 6.580940 7.143375 8.347600 6.620810 5.505692 30 C 7.542186 8.027156 9.448575 7.694577 6.305292 31 C 8.916339 9.352446 10.749054 8.998919 7.715451 32 H 1.094343 2.812473 2.633323 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149373 2.579338 34 H 2.762723 1.089948 2.829995 4.230683 3.124377 35 H 2.165248 4.184882 3.537968 1.091002 2.743760 36 H 2.170609 4.234977 2.692161 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093024 2.718731 38 H 3.220037 2.409645 2.727074 3.781441 3.745971 39 H 3.761867 3.869269 2.130343 3.645683 4.943535 40 H 5.145142 5.084881 3.426299 5.607622 6.464632 41 H 5.628966 5.707775 3.426356 5.390953 7.026907 42 H 5.086320 2.870353 3.919109 6.387115 5.615761 43 H 4.944826 5.449428 7.188716 5.797006 3.496176 44 H 6.481072 4.457951 5.010552 7.275150 6.979254 45 H 6.356978 6.822689 8.582454 6.942785 4.859620 46 H 4.565033 5.317270 6.248042 4.563386 3.713112 47 H 8.300168 8.702777 10.410586 8.673585 6.872191 48 H 7.043781 7.601263 8.608218 6.936118 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640080 6.814343 0.000000 19 C 1.384615 2.782718 7.998663 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744981 4.286244 6.826275 4.501578 4.967786 22 C 6.654359 7.289139 1.372954 8.007439 8.555815 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917028 7.797101 1.469654 9.266938 9.165016 25 C 4.877265 4.314793 7.252515 5.542620 5.040538 26 C 9.117318 9.143927 2.509723 10.483676 10.510546 27 C 8.133389 7.594760 2.481071 9.430581 8.962072 28 C 10.316489 10.141559 3.778462 11.674487 11.520285 29 C 9.454408 8.763517 3.760529 10.734626 10.120411 30 C 10.473076 9.976414 4.270775 11.793945 11.348626 31 C 11.819635 11.195297 5.699077 13.125803 12.557437 32 H 2.736674 3.856069 4.305599 3.967522 4.822782 33 H 4.135604 4.487382 3.628605 5.466149 5.742831 34 H 2.891524 4.123833 4.787059 4.167587 5.117539 35 H 4.548227 3.839413 4.089524 5.566481 4.988531 36 H 3.347291 3.002397 5.342224 4.128850 3.842418 37 H 4.527548 4.630487 4.294495 5.489178 5.574009 38 H 4.015339 2.893806 4.928733 5.069051 4.213438 39 H 3.351904 1.084164 6.606275 3.866821 2.148143 40 H 2.152417 3.866103 8.650481 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676440 4.781583 7.099515 4.361396 5.342861 43 H 7.572922 8.328524 2.219766 8.915303 9.581923 44 H 5.763138 4.862632 7.956959 6.323489 5.493190 45 H 9.229520 9.525913 2.744185 10.600634 10.868655 46 H 7.383908 6.649306 2.668700 8.633477 8.001665 47 H 11.240640 11.165006 4.653937 12.608534 12.543505 48 H 9.803667 8.856477 4.628107 11.027596 10.178074 21 22 23 24 25 21 C 0.000000 22 C 6.865967 0.000000 23 C 5.039464 8.844952 0.000000 24 C 7.828983 2.537099 9.800630 0.000000 25 C 2.089243 7.654422 5.589852 7.956721 0.000000 26 C 8.833070 3.023296 11.093470 1.402923 9.031410 27 C 8.045799 3.775601 9.771823 1.402355 7.827383 28 C 9.883708 4.406699 12.200161 2.424385 9.869826 29 C 9.184124 4.956927 11.006453 2.425259 8.776349 30 C 10.047683 5.215312 12.165925 2.801316 9.757632 31 C 11.279608 6.619986 13.437214 4.229636 10.841219 32 H 4.931868 4.210356 4.841038 5.685565 6.023746 33 H 3.201144 3.814252 6.125417 4.662339 3.870493 34 H 2.644258 4.596319 5.107551 6.056692 4.134341 35 H 6.394956 4.866508 5.723465 4.890039 6.515559 36 H 6.130152 5.780539 4.312261 6.390236 6.560701 37 H 6.992254 4.638548 5.929344 5.349398 7.579654 38 H 3.676306 5.656479 5.115916 5.626755 3.139003 39 H 4.673880 7.271889 3.372240 7.419847 4.259041 40 H 5.013018 8.508876 2.162160 9.982405 6.291569 41 H 5.752844 9.428321 2.144633 9.837040 5.505677 42 H 1.081205 6.933257 5.137444 8.216914 3.149026 43 H 7.602630 1.080619 9.816343 2.947142 8.460837 44 H 3.135009 8.473716 6.176466 8.520939 1.081465 45 H 8.945417 2.725233 11.329843 2.165019 9.368943 46 H 7.481185 4.041487 8.876012 2.146418 7.163489 47 H 10.712462 5.065775 13.185260 3.407462 10.756782 48 H 9.543752 5.899328 11.167069 3.408624 8.917829 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136970 8.074133 7.515917 8.388942 33 H 5.702737 5.023903 6.817047 6.258273 7.061741 34 H 7.053635 6.554360 8.282847 7.860830 8.644873 35 H 6.244511 4.653922 7.180338 5.843036 7.012799 36 H 7.699228 6.337770 8.754302 7.578879 8.706212 37 H 6.537073 5.503370 7.625884 6.756761 7.725915 38 H 6.923143 5.325942 7.787052 6.401807 7.563860 39 H 8.796048 7.039227 9.685847 8.115606 9.387400 40 H 11.140785 10.253478 12.380317 11.584968 12.588999 41 H 11.208842 9.502354 12.145385 10.582899 11.865027 42 H 9.154310 8.590535 10.284700 9.784611 10.576880 43 H 2.914561 4.322616 4.251003 5.322140 5.296577 44 H 9.593321 8.244657 10.320336 9.074175 10.085524 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381985 3.255962 0.000000 34 H 10.009032 2.600698 1.779371 0.000000 35 H 8.253052 3.058782 4.262088 4.741861 0.000000 36 H 9.983807 2.497252 4.715035 4.522366 1.776206 37 H 9.032216 2.474152 4.856139 4.871244 1.774243 38 H 8.734600 4.031691 2.595469 3.460912 3.485377 39 H 10.537637 4.316163 4.524806 4.583235 3.536805 40 H 13.947527 4.492454 6.144166 4.647957 6.436779 41 H 13.010797 5.802722 6.595950 6.117771 5.550461 42 H 11.854675 4.892619 3.584329 2.543418 6.828024 43 H 6.630580 5.142604 4.653970 5.377109 5.922952 44 H 11.073297 6.955243 4.764856 5.186555 7.110678 45 H 4.579426 6.841237 5.857513 7.035034 6.727609 46 H 4.595303 5.568495 4.590097 6.084928 3.764414 47 H 2.674648 8.952500 7.679100 9.101267 8.210236 48 H 2.674653 8.044135 6.782514 8.410821 6.042573 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982822 4.816677 0.000000 39 H 3.161971 4.703486 2.407630 0.000000 40 H 4.931732 6.133626 6.047649 4.950171 0.000000 41 H 4.514281 6.281910 4.762546 2.499037 4.299195 42 H 6.394129 7.165872 4.506812 5.344465 4.652657 43 H 6.815837 5.598870 6.651081 8.332551 9.348727 44 H 7.244155 8.325831 3.662557 4.640793 7.107308 45 H 8.026551 6.781282 7.418354 9.290132 11.169109 46 H 5.484983 4.852762 4.466810 6.038840 9.507869 47 H 9.749724 8.557212 8.798571 10.735912 13.276556 48 H 7.810252 7.145150 6.522408 8.103584 11.935197 41 42 43 44 45 41 H 0.000000 42 H 6.217626 0.000000 43 H 10.473560 7.597278 0.000000 44 H 5.767596 4.166306 9.282428 0.000000 45 H 11.639676 9.144837 2.246488 10.012279 0.000000 46 H 8.494057 8.085682 4.795916 7.557516 4.296970 47 H 13.190959 11.066809 4.697756 11.212814 2.451857 48 H 10.535533 10.230367 6.345085 9.101682 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760235 0.0623325 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4218890131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1445 723. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000489 -0.000002878 -0.000001974 2 9 0.000000298 -0.000002225 -0.000000761 3 9 -0.000000161 0.000001153 -0.000000194 4 8 -0.000000216 0.000001353 0.000000567 5 7 0.000000012 -0.000001047 0.000002653 6 7 0.000000054 -0.000000178 -0.000001279 7 7 -0.000000296 0.000000248 0.000003573 8 7 -0.000000127 -0.000001059 0.000004734 9 7 -0.000000312 0.000002478 -0.000000023 10 6 -0.000000010 0.000000035 0.000000075 11 6 0.000000165 -0.000000390 -0.000001511 12 6 0.000000068 -0.000001249 0.000001194 13 6 -0.000000066 0.000000298 0.000000028 14 6 0.000000018 0.000001004 -0.000002630 15 6 0.000000131 -0.000000986 -0.000001550 16 6 0.000000172 -0.000000807 -0.000000348 17 6 -0.000000227 0.000001762 0.000000330 18 6 0.000000230 -0.000001052 -0.000001301 19 6 0.000000096 -0.000000561 -0.000000455 20 6 -0.000000254 0.000002072 0.000000255 21 6 0.000000047 -0.000001844 0.000003540 22 6 0.000000435 -0.000002551 -0.000001683 23 6 -0.000000078 0.000000892 -0.000000105 24 6 0.000000100 -0.000000316 -0.000001072 25 6 -0.000000331 0.000000172 0.000004798 26 6 0.000000245 -0.000001142 -0.000001177 27 6 -0.000000117 0.000001249 -0.000000672 28 6 0.000000110 -0.000000421 -0.000000959 29 6 -0.000000188 0.000001994 -0.000000437 30 6 -0.000000113 0.000001118 -0.000000490 31 6 -0.000000183 0.000001876 -0.000000284 32 1 0.000000281 -0.000001280 -0.000001991 33 1 0.000000094 -0.000001404 0.000001341 34 1 0.000000231 -0.000002379 0.000000804 35 1 -0.000000091 0.000001925 -0.000002266 36 1 -0.000000020 0.000001430 -0.000002696 37 1 0.000000144 0.000000668 -0.000003803 38 1 -0.000000254 0.000001403 0.000001678 39 1 -0.000000350 0.000002669 0.000000612 40 1 0.000000220 -0.000001481 -0.000000748 41 1 -0.000000413 0.000003194 0.000000508 42 1 0.000000150 -0.000002922 0.000003182 43 1 0.000000532 -0.000003458 -0.000001864 44 1 -0.000000452 0.000001011 0.000005645 45 1 0.000000330 -0.000002359 -0.000001476 46 1 -0.000000198 0.000001885 -0.000000635 47 1 0.000000179 -0.000001074 -0.000001010 48 1 -0.000000374 0.000003174 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005645 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 0.000000093 RMS 0.000000025 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 98 DE= -1.14D-11 DEPred=-4.06D-11 R= 2.80D-01 Trust test= 2.80D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00042 0.00195 0.00244 0.00382 0.00464 Eigenvalues --- 0.00567 0.01004 0.01236 0.01425 0.01527 Eigenvalues --- 0.01815 0.01931 0.01961 0.02068 0.02074 Eigenvalues --- 0.02137 0.02156 0.02163 0.02173 0.02202 Eigenvalues --- 0.02206 0.02211 0.02223 0.02239 0.02242 Eigenvalues --- 0.02255 0.02270 0.02277 0.02298 0.02487 Eigenvalues --- 0.02524 0.02789 0.02944 0.03917 0.04767 Eigenvalues --- 0.04877 0.04971 0.05538 0.05611 0.05701 Eigenvalues --- 0.05832 0.05942 0.06431 0.06774 0.07271 Eigenvalues --- 0.07551 0.08199 0.08904 0.09314 0.12296 Eigenvalues --- 0.13565 0.14461 0.15178 0.15960 0.15984 Eigenvalues --- 0.16002 0.16004 0.16008 0.16017 0.16031 Eigenvalues --- 0.16057 0.16142 0.16625 0.16815 0.17285 Eigenvalues --- 0.18042 0.18709 0.19681 0.21220 0.21924 Eigenvalues --- 0.22519 0.22818 0.23269 0.23737 0.24233 Eigenvalues --- 0.24383 0.24605 0.24835 0.24996 0.25084 Eigenvalues --- 0.25311 0.25871 0.25937 0.26682 0.27836 Eigenvalues --- 0.28313 0.28655 0.29394 0.30956 0.31944 Eigenvalues --- 0.32282 0.32931 0.33797 0.34451 0.34495 Eigenvalues --- 0.34559 0.34627 0.34801 0.35178 0.35349 Eigenvalues --- 0.35410 0.35464 0.35469 0.35525 0.35599 Eigenvalues --- 0.35640 0.35724 0.35964 0.36144 0.36231 Eigenvalues --- 0.37335 0.41354 0.42085 0.42684 0.43048 Eigenvalues --- 0.43227 0.44196 0.45306 0.46377 0.46486 Eigenvalues --- 0.46878 0.46949 0.47641 0.47730 0.48147 Eigenvalues --- 0.48932 0.49718 0.50820 0.52389 0.53529 Eigenvalues --- 0.53613 0.55732 0.56723 0.57556 0.61475 Eigenvalues --- 0.62866 0.66145 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.35856617D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57588 0.42412 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 0.00000 0.00000 3.30140 R2 3.23241 -0.00000 0.00000 -0.00000 0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 -0.00000 0.00000 2.53086 R5 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65394 R6 1.84544 0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45361 0.00000 -0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 -0.00000 0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 -0.00000 0.00000 2.61654 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 -3.14140 D115 3.14041 -0.00000 -0.00000 0.00000 0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D122 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 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 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.113541D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701784 2.561322 2 9 0 -3.564247 -1.135639 1.728433 3 9 0 -6.998803 -1.092805 -1.443550 4 8 0 -0.864748 0.296260 -1.249965 5 7 0 -2.135507 2.031957 0.742220 6 7 0 1.550921 -1.020047 0.227151 7 7 0 -1.833448 2.739973 -0.366277 8 7 0 -3.515231 3.729889 0.759028 9 7 0 8.659176 0.912009 -1.677950 10 6 0 -1.554879 -0.207061 -0.135186 11 6 0 -0.884131 -1.560268 0.255168 12 6 0 -1.433964 0.798783 1.032355 13 6 0 -3.029924 -0.450654 -0.476125 14 6 0 -0.801612 -2.504721 -0.945149 15 6 0 0.479663 -1.381930 0.865328 16 6 0 -3.962320 -0.898751 0.460012 17 6 0 -3.507815 -0.232468 -1.769783 18 6 0 2.650895 -0.965765 1.052950 19 6 0 -5.297009 -1.122072 0.166943 20 6 0 -4.838942 -0.442710 -2.115106 21 6 0 -3.139740 2.632616 1.396867 22 6 0 2.402111 -1.304629 2.359962 23 6 0 -5.712465 -0.884501 -1.134369 24 6 0 3.947692 -0.566702 0.488194 25 6 0 -2.690720 3.745940 -0.313053 26 6 0 5.110929 -0.519240 1.271022 27 6 0 4.033262 -0.222306 -0.868519 28 6 0 6.322950 -0.139995 0.719948 29 6 0 5.240426 0.158463 -1.431404 30 6 0 6.394698 0.201834 -0.638253 31 6 0 7.643007 0.593347 -1.211439 32 1 0 -1.525470 -2.012164 1.018097 33 1 0 -0.376772 1.029776 1.186550 34 1 0 -1.850123 0.392427 1.954132 35 1 0 -0.146599 -2.087159 -1.711233 36 1 0 -1.792586 -2.665248 -1.377398 37 1 0 -0.401460 -3.472668 -0.632648 38 1 0 -1.066344 1.250152 -1.305915 39 1 0 -2.801647 0.105004 -2.520017 40 1 0 -5.984066 -1.468820 0.929545 41 1 0 -5.197502 -0.270217 -3.123570 42 1 0 -3.552449 2.246660 2.318667 43 1 0 3.084734 -1.344374 3.196732 44 1 0 -2.712087 4.513915 -1.074186 45 1 0 5.076450 -0.781701 2.323128 46 1 0 3.134852 -0.257715 -1.474184 47 1 0 7.216284 -0.107175 1.334326 48 1 0 5.295584 0.423098 -2.482025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430788 0.000000 3 F 8.744293 4.675413 0.000000 4 O 4.596449 4.267140 6.292346 0.000000 5 N 5.057608 3.612143 6.180079 2.931941 0.000000 6 N 2.560016 5.332181 8.711735 3.122498 4.813500 7 N 5.914152 4.733270 6.521625 2.773268 1.349552 8 N 7.137815 4.961403 6.343895 4.780264 2.187897 9 N 9.346089 12.853341 15.787544 9.553399 11.119204 10 C 3.849734 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087692 6.363441 2.390083 3.835002 12 C 3.655512 2.960510 6.377746 2.405311 1.448123 13 C 5.008348 2.369553 4.135248 2.417581 2.906493 14 C 3.917821 4.081002 6.375507 2.818225 5.020751 15 C 1.747025 4.142321 7.832112 3.016327 4.302197 16 C 5.222232 1.350359 3.589072 3.734571 3.464958 17 C 6.249097 3.613366 3.610208 2.745099 3.649796 18 C 2.535378 6.254049 9.968216 4.388151 5.656195 19 C 6.530111 2.332573 2.343213 4.864590 4.502659 20 C 7.395736 4.108258 2.353425 4.133856 4.647241 21 C 5.939487 3.806559 6.069523 4.199985 1.340835 22 C 1.710515 6.002068 10.143410 5.125113 5.860024 23 C 7.489788 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634861 11.128080 5.188976 6.619884 25 C 7.055651 5.362884 6.576554 4.014010 2.087965 26 C 4.698511 8.709067 12.423506 6.536752 7.700589 27 C 4.972798 8.080871 11.081285 4.940132 6.762388 28 C 6.072994 9.988244 13.529881 7.465512 8.732890 29 C 6.289768 9.443598 12.303030 6.109423 7.914481 30 C 6.761451 10.323305 13.480003 7.285785 8.832863 31 C 8.185782 11.714726 14.740407 8.513028 10.075005 32 H 2.767353 2.330126 6.071433 3.302950 4.099167 33 H 3.259190 3.891357 7.434654 2.590902 2.072425 34 H 3.393820 2.307412 6.345003 3.353574 2.058697 35 H 4.382711 4.941357 6.929148 2.531638 5.190597 36 H 4.786380 3.889045 5.438902 3.106067 5.164699 37 H 3.829445 4.586897 7.060188 3.847146 5.932797 38 H 5.193325 4.597694 6.379849 0.976566 2.439096 39 H 6.457766 4.491111 4.495514 2.324046 3.846958 40 H 6.933419 2.569971 2.608191 5.837224 5.205952 41 H 8.351464 5.192148 2.596884 4.754372 5.442439 42 H 5.845090 3.433434 6.097840 4.874724 2.130494 43 H 2.445364 6.812374 11.102848 6.169538 6.683948 44 H 7.990109 6.363829 7.067367 4.607839 3.129200 45 H 4.429054 8.668367 12.652920 7.016183 7.901156 46 H 4.904635 7.476994 10.168052 4.044003 6.158874 47 H 6.771539 10.836646 14.517464 8.493785 9.611580 48 H 7.113903 9.932484 12.430944 6.283610 8.258650 6 7 8 9 10 6 N 0.000000 7 N 5.093511 0.000000 8 N 6.964961 2.252696 0.000000 9 N 7.608517 10.731127 12.731673 0.000000 10 C 3.230825 2.969177 4.488004 10.390349 0.000000 11 C 2.494415 4.447411 5.929783 10.046084 1.559950 12 C 3.586926 2.425691 3.605241 10.451318 1.545800 13 C 4.669363 3.409358 4.386122 11.829467 1.533406 14 C 3.018768 5.376485 7.009872 10.085512 2.550037 15 C 1.298392 4.884405 6.488542 8.867629 2.553567 16 C 5.519489 4.295946 4.659786 12.928723 2.574581 17 C 5.495347 3.689003 4.700555 12.221045 2.546864 18 C 1.376529 5.987990 7.756073 6.861727 4.435745 19 C 6.848955 5.214975 5.202579 14.223791 3.864204 20 C 6.830069 4.713901 5.236739 13.572972 3.841964 21 C 6.059083 2.196953 1.323571 12.313789 3.594822 22 C 2.313956 6.459965 7.932485 7.769754 4.805017 23 C 7.391136 5.364098 5.450265 14.493687 4.329297 24 C 2.453196 6.714596 8.615641 5.392295 5.549435 25 C 6.402966 1.322769 1.352565 11.777701 4.116794 26 C 3.743545 7.843952 9.629531 4.830628 6.819668 27 C 2.828232 6.591329 8.674589 4.831245 5.636073 28 C 4.877458 8.717851 10.572007 3.509213 7.924389 29 C 4.213328 7.605155 9.706421 3.509482 6.927478 30 C 5.069920 8.615017 10.611610 2.590980 7.975967 31 C 6.464216 9.753231 11.756995 1.162659 9.295164 32 H 3.327773 4.959248 6.082552 10.933731 2.142270 33 H 2.972914 2.730925 4.162128 9.479851 2.159789 34 H 4.067512 3.300840 3.916569 11.131368 2.193584 35 H 2.788841 5.287302 7.161558 9.302569 2.828770 36 H 4.057130 5.499131 6.959138 11.051082 2.764467 37 H 3.250600 6.381101 7.969264 10.119939 3.498861 38 H 3.788690 1.921181 4.050943 9.738505 1.932031 39 H 5.268541 3.538230 4.939751 11.520017 2.709102 40 H 7.580949 6.051505 5.757673 15.062931 4.726879 41 H 7.571710 5.289685 5.822839 13.981952 4.712020 42 H 6.410164 3.226026 2.152633 12.918128 4.004052 43 H 3.358003 7.318841 8.674681 7.741330 5.824188 44 H 7.105734 2.102383 2.149514 11.943361 4.950603 45 H 4.108440 8.208640 9.829437 5.631448 7.095635 46 H 2.446329 5.907419 8.069190 5.650481 4.877402 47 H 5.844271 9.638254 11.411373 3.492060 8.893972 48 H 4.841983 7.788928 9.953379 3.492752 7.268672 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066683 0.000000 15 C 1.504671 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813619 4.486530 17 C 3.570321 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449733 5.905515 4.275581 2.218702 19 C 4.435458 4.400198 2.450309 4.832915 5.824536 20 C 4.744224 4.800176 2.441079 4.681957 6.168686 21 C 4.896072 2.530906 3.609254 6.110983 5.431316 22 C 3.910869 4.571910 6.187056 4.756871 2.436332 23 C 5.069544 5.082687 2.795985 5.174687 6.526000 24 C 4.938420 5.578788 7.044891 5.326000 3.582464 25 C 5.634046 3.474952 4.213437 6.560414 6.142879 26 C 6.168991 6.680552 8.326506 6.619040 4.728366 27 C 5.218579 5.877627 7.077761 5.347083 4.120560 28 C 7.360382 7.819758 9.434159 7.689205 5.975578 29 C 6.580939 7.143360 8.347591 6.620817 5.505692 30 C 7.542186 8.027156 9.448573 7.694577 6.305291 31 C 8.916338 9.352445 10.749051 8.998919 7.715450 32 H 1.094343 2.812472 2.633323 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149373 2.579339 34 H 2.762723 1.089948 2.829994 4.230683 3.124379 35 H 2.165248 4.184883 3.537966 1.091002 2.743760 36 H 2.170609 4.234977 2.692160 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093024 2.718731 38 H 3.220037 2.409644 2.727075 3.781442 3.745969 39 H 3.761867 3.869268 2.130343 3.645684 4.943534 40 H 5.145141 5.084881 3.426299 5.607619 6.464632 41 H 5.628966 5.707775 3.426356 5.390952 7.026907 42 H 5.086320 2.870353 3.919107 6.387114 5.615763 43 H 4.944826 5.449430 7.188717 5.797006 3.496177 44 H 6.481073 4.457951 5.010554 7.275151 6.979253 45 H 6.356977 6.822720 8.582465 6.942770 4.859620 46 H 4.565033 5.317237 6.248024 4.563405 3.713112 47 H 8.300168 8.702800 10.410594 8.673574 6.872191 48 H 7.043781 7.601239 8.608203 6.936131 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640081 6.814342 0.000000 19 C 1.384615 2.782718 7.998664 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286242 6.826279 4.501578 4.967784 22 C 6.654361 7.289140 1.372954 8.007441 8.555816 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917028 7.797099 1.469654 9.266938 9.165014 25 C 4.877268 4.314793 7.252515 5.542624 5.040540 26 C 9.117324 9.143932 2.509723 10.483681 10.510550 27 C 8.133381 7.594750 2.481071 9.430574 8.962062 28 C 10.316494 10.141561 3.778462 11.674491 11.520287 29 C 9.454400 8.763507 3.760529 10.734618 10.120401 30 C 10.473075 9.976410 4.270775 11.793943 11.348622 31 C 11.819633 11.195292 5.699077 13.125800 12.557432 32 H 2.736674 3.856071 4.305599 3.967523 4.822784 33 H 4.135604 4.487382 3.628608 5.466149 5.742831 34 H 2.891524 4.123831 4.787064 4.167586 5.117538 35 H 4.548224 3.839411 4.089523 5.566477 4.988528 36 H 3.347287 3.002398 5.342224 4.128846 3.842418 37 H 4.527546 4.630487 4.294493 5.489176 5.574009 38 H 4.015340 2.893807 4.928731 5.069052 4.213439 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650482 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400447 1.084121 42 H 3.676439 4.781579 7.099520 4.361394 5.342856 43 H 7.572925 8.328524 2.219766 8.915305 9.581924 44 H 5.763142 4.862633 7.956958 6.323494 5.493192 45 H 9.229532 9.525922 2.744185 10.600644 10.868663 46 H 7.383894 6.649289 2.668700 8.633464 8.001650 47 H 11.240649 11.165012 4.653937 12.608541 12.543510 48 H 9.803655 8.856461 4.628107 11.027585 10.178059 21 22 23 24 25 21 C 0.000000 22 C 6.865972 0.000000 23 C 5.039463 8.844953 0.000000 24 C 7.828986 2.537099 9.800629 0.000000 25 C 2.089243 7.654423 5.589855 7.956720 0.000000 26 C 8.833095 3.023296 11.093474 1.402923 9.031433 27 C 8.045776 3.775601 9.771814 1.402355 7.827352 28 C 9.883729 4.406699 12.200163 2.424385 9.869844 29 C 9.184102 4.956927 11.006444 2.425259 8.776319 30 C 10.047683 5.215311 12.165922 2.801316 9.757626 31 C 11.279607 6.619986 13.437210 4.229636 10.841211 32 H 4.931868 4.210356 4.841039 5.685565 6.023747 33 H 3.201144 3.814254 6.125417 4.662342 3.870492 34 H 2.644258 4.596325 5.107550 6.056696 4.134341 35 H 6.394956 4.866508 5.723462 4.890039 6.515558 36 H 6.130150 5.780539 4.312259 6.390236 6.560702 37 H 6.992253 4.638547 5.929343 5.349396 7.579654 38 H 3.676304 5.656478 5.115917 5.626752 3.139002 39 H 4.673876 7.271888 3.372240 7.419845 4.259039 40 H 5.013019 8.508879 2.162160 9.982405 6.291573 41 H 5.752841 9.428322 2.144633 9.837037 5.505677 42 H 1.081205 6.933264 5.137440 8.216919 3.149026 43 H 7.602634 1.080619 9.816345 2.947142 8.460837 44 H 3.135009 8.473716 6.176470 8.520936 1.081465 45 H 8.945463 2.725234 11.329852 2.165018 9.368987 46 H 7.481140 4.041487 8.875998 2.146418 7.163433 47 H 10.712497 5.065775 13.185265 3.407462 10.756815 48 H 9.543714 5.899327 11.167056 3.408624 8.917779 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136970 8.074132 7.515918 8.388942 33 H 5.702758 5.023884 6.817064 6.258257 7.061742 34 H 7.053653 6.554348 8.282863 7.860820 8.644876 35 H 6.244503 4.653931 7.180331 5.843044 7.012799 36 H 7.699220 6.337778 8.754295 7.578886 8.706211 37 H 6.537058 5.503385 7.625871 6.756775 7.725915 38 H 6.923153 5.325920 7.787059 6.401787 7.563854 39 H 8.796051 7.039215 9.685849 8.115594 9.387395 40 H 11.140791 10.253471 12.380321 11.584962 12.588998 41 H 11.208844 9.502344 12.145386 10.582888 11.865022 42 H 9.154337 8.590515 10.284723 9.784592 10.576882 43 H 2.914561 4.322616 4.251003 5.322139 5.296577 44 H 9.593343 8.244623 10.320353 9.074140 10.085515 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381986 3.255961 0.000000 34 H 10.009033 2.600697 1.779371 0.000000 35 H 8.253052 3.058782 4.262089 4.741861 0.000000 36 H 9.983807 2.497251 4.715036 4.522365 1.776206 37 H 9.032216 2.474152 4.856140 4.871244 1.774243 38 H 8.734593 4.031691 2.595468 3.460912 3.485377 39 H 10.537631 4.316165 4.524805 4.583233 3.536805 40 H 13.947525 4.492454 6.144166 4.647957 6.436775 41 H 13.010790 5.802723 6.595950 6.117769 5.550459 42 H 11.854676 4.892618 3.584330 2.543418 6.828023 43 H 6.630580 5.142604 4.653971 5.377114 5.922952 44 H 11.073286 6.955244 4.764856 5.186556 7.110677 45 H 4.579426 6.841235 5.857550 7.035066 6.727595 46 H 4.595303 5.568497 4.590059 6.084901 3.764436 47 H 2.674648 8.952499 7.679127 9.101291 8.210226 48 H 2.674653 8.044136 6.782487 8.410801 6.042588 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982825 4.816678 0.000000 39 H 3.161974 4.703488 2.407631 0.000000 40 H 4.931727 6.133624 6.047651 4.950171 0.000000 41 H 4.514282 6.281911 4.762548 2.499037 4.299195 42 H 6.394127 7.165871 4.506811 5.344461 4.652657 43 H 6.815837 5.598869 6.651078 8.332551 9.348730 44 H 7.244157 8.325831 3.662557 4.640792 7.107314 45 H 8.026537 6.781255 7.418375 9.290141 11.169119 46 H 5.485000 4.852794 4.466768 6.038820 9.507857 47 H 9.749714 8.557193 8.798586 10.735917 13.276564 48 H 7.810265 7.145173 6.522375 8.103566 11.935186 41 42 43 44 45 41 H 0.000000 42 H 6.217621 0.000000 43 H 10.473560 7.597284 0.000000 44 H 5.767598 4.166306 9.282426 0.000000 45 H 11.639683 9.144883 2.246489 10.012323 0.000000 46 H 8.494042 8.085642 4.795915 7.557456 4.296970 47 H 13.190962 11.066846 4.697756 11.212847 2.451857 48 H 10.535517 10.230333 6.345084 9.101626 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760233 0.0623326 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4219469294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1341 323. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1621 754. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000434 -0.000002912 -0.000001913 2 9 0.000000308 -0.000002237 -0.000000684 3 9 -0.000000113 0.000001160 -0.000000180 4 8 -0.000000185 0.000001331 0.000000562 5 7 -0.000000087 -0.000001002 0.000002790 6 7 0.000000105 -0.000000174 -0.000001249 7 7 -0.000000177 0.000000282 0.000003397 8 7 -0.000000109 -0.000001209 0.000004887 9 7 -0.000000227 0.000002496 -0.000000067 10 6 -0.000000001 0.000000013 0.000000067 11 6 0.000000119 -0.000000367 -0.000001550 12 6 0.000000097 -0.000001326 0.000001222 13 6 -0.000000033 0.000000330 0.000000003 14 6 0.000000041 0.000000999 -0.000002641 15 6 0.000000255 -0.000000966 -0.000001556 16 6 0.000000087 -0.000000815 -0.000000388 17 6 -0.000000229 0.000001763 0.000000319 18 6 0.000000146 -0.000001041 -0.000001413 19 6 0.000000108 -0.000000564 -0.000000446 20 6 -0.000000272 0.000002068 0.000000267 21 6 -0.000000039 -0.000001774 0.000003554 22 6 0.000000406 -0.000002559 -0.000001697 23 6 -0.000000109 0.000000893 -0.000000124 24 6 0.000000101 -0.000000309 -0.000001094 25 6 -0.000000337 0.000000197 0.000004762 26 6 0.000000245 -0.000001114 -0.000001168 27 6 -0.000000066 0.000001250 -0.000000755 28 6 0.000000129 -0.000000366 -0.000001063 29 6 -0.000000079 0.000001949 -0.000000336 30 6 -0.000000004 0.000001174 -0.000000614 31 6 -0.000000531 0.000001770 -0.000000104 32 1 0.000000273 -0.000001282 -0.000001982 33 1 0.000000093 -0.000001392 0.000001334 34 1 0.000000235 -0.000002373 0.000000812 35 1 -0.000000097 0.000001924 -0.000002255 36 1 -0.000000010 0.000001434 -0.000002687 37 1 0.000000139 0.000000679 -0.000003802 38 1 -0.000000273 0.000001407 0.000001679 39 1 -0.000000352 0.000002667 0.000000608 40 1 0.000000222 -0.000001482 -0.000000755 41 1 -0.000000413 0.000003198 0.000000507 42 1 0.000000183 -0.000002895 0.000003125 43 1 0.000000530 -0.000003468 -0.000001832 44 1 -0.000000446 0.000001018 0.000005624 45 1 0.000000360 -0.000002311 -0.000001456 46 1 -0.000000190 0.000001848 -0.000000611 47 1 0.000000154 -0.000001044 -0.000000986 48 1 -0.000000389 0.000003134 -0.000000114 ------------------------------------------------------------------- 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 0.000000294 RMS 0.000000038 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 99 DE= 6.37D-12 DEPred=-1.11D-11 R=-5.72D-01 Trust test=-5.72D-01 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00197 0.00294 0.00368 0.00486 Eigenvalues --- 0.00568 0.01001 0.01246 0.01423 0.01521 Eigenvalues --- 0.01815 0.01931 0.01961 0.02064 0.02074 Eigenvalues --- 0.02137 0.02159 0.02164 0.02171 0.02199 Eigenvalues --- 0.02205 0.02209 0.02221 0.02240 0.02243 Eigenvalues --- 0.02255 0.02270 0.02277 0.02299 0.02484 Eigenvalues --- 0.02522 0.02800 0.02944 0.03903 0.04745 Eigenvalues --- 0.04853 0.04964 0.05528 0.05613 0.05700 Eigenvalues --- 0.05823 0.05935 0.06419 0.06793 0.07332 Eigenvalues --- 0.07591 0.08195 0.08976 0.09308 0.12299 Eigenvalues --- 0.13601 0.14736 0.15061 0.15954 0.15984 Eigenvalues --- 0.16001 0.16004 0.16010 0.16020 0.16035 Eigenvalues --- 0.16049 0.16134 0.16621 0.16883 0.17284 Eigenvalues --- 0.17926 0.18648 0.20359 0.21005 0.21954 Eigenvalues --- 0.22529 0.22832 0.23226 0.23750 0.24137 Eigenvalues --- 0.24401 0.24585 0.24887 0.25000 0.25059 Eigenvalues --- 0.25319 0.25861 0.25987 0.26674 0.27776 Eigenvalues --- 0.28234 0.28428 0.29409 0.30780 0.31925 Eigenvalues --- 0.32125 0.32934 0.33809 0.34448 0.34488 Eigenvalues --- 0.34561 0.34593 0.34798 0.35186 0.35370 Eigenvalues --- 0.35410 0.35457 0.35465 0.35524 0.35592 Eigenvalues --- 0.35619 0.35706 0.35952 0.36113 0.36276 Eigenvalues --- 0.37372 0.41357 0.42114 0.42819 0.42929 Eigenvalues --- 0.43248 0.44220 0.45364 0.46318 0.46444 Eigenvalues --- 0.46784 0.46908 0.47634 0.47718 0.48181 Eigenvalues --- 0.48931 0.49683 0.50587 0.52223 0.53466 Eigenvalues --- 0.53705 0.55329 0.56875 0.57713 0.61630 Eigenvalues --- 0.62911 0.66418 1.27392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.62782959D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41765 0.58235 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 -0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 0.00000 -0.00000 0.00000 -0.00000 3.23241 R3 2.55181 0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 0.00000 -0.00000 2.53086 R5 2.65394 0.00000 0.00000 0.00000 0.00000 2.65394 R6 1.84544 0.00000 -0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 0.00000 -0.00000 0.00000 2.55028 R8 2.73656 0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 0.00000 2.45361 R11 2.60126 -0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 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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 2.62016 -0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61853 -0.00000 -0.00000 0.00000 -0.00000 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 2.04207 0.00000 -0.00000 0.00000 -0.00000 2.04207 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 -0.00000 -0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 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1.92684 A55 2.14389 -0.00000 0.00000 -0.00000 0.00000 2.14389 A56 2.21243 0.00000 -0.00000 0.00000 -0.00000 2.21243 A57 1.92232 0.00000 0.00000 -0.00000 0.00000 1.92232 A58 2.10624 -0.00000 -0.00000 0.00000 -0.00000 2.10624 A59 2.25462 0.00000 0.00000 -0.00000 0.00000 2.25462 A60 2.06896 -0.00000 -0.00000 0.00000 -0.00000 2.06896 A61 2.08481 -0.00000 0.00000 -0.00000 0.00000 2.08481 A62 2.12941 0.00000 0.00000 -0.00000 0.00000 2.12941 A63 2.12514 0.00000 -0.00000 -0.00000 -0.00000 2.12514 A64 2.08552 0.00000 0.00000 0.00000 0.00000 2.08552 A65 2.07252 -0.00000 -0.00000 -0.00000 -0.00000 2.07252 A66 2.00197 -0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12297 -0.00000 -0.00000 -0.00000 -0.00000 2.12297 A68 2.15824 0.00000 0.00000 0.00000 0.00000 2.15824 A69 2.10955 -0.00000 0.00000 -0.00000 0.00000 2.10955 A70 2.10203 0.00000 0.00000 -0.00000 0.00000 2.10203 A71 2.07160 0.00000 -0.00000 0.00000 -0.00000 2.07160 A72 2.11038 -0.00000 0.00000 -0.00000 0.00000 2.11038 A73 2.07364 -0.00000 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0.00000 1.13345 D44 -0.96757 -0.00000 0.00000 -0.00000 0.00000 -0.96757 D45 -0.95882 0.00000 0.00000 -0.00000 0.00000 -0.95882 D46 -3.04332 0.00000 0.00000 -0.00000 0.00000 -3.04332 D47 1.13883 0.00000 0.00000 -0.00000 0.00000 1.13884 D48 -3.09552 0.00000 0.00000 0.00000 0.00000 -3.09552 D49 0.05007 -0.00000 0.00000 -0.00000 0.00000 0.05007 D50 1.12704 -0.00000 0.00000 -0.00000 0.00000 1.12704 D51 -2.01055 -0.00000 0.00000 -0.00000 0.00000 -2.01055 D52 -0.98595 0.00000 0.00000 0.00000 0.00000 -0.98595 D53 2.15964 0.00000 0.00000 -0.00000 0.00000 2.15964 D54 1.12689 -0.00000 0.00000 0.00000 0.00000 1.12689 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06442 -0.00000 0.00000 0.00000 0.00000 -3.06442 D57 -1.06918 0.00000 0.00000 0.00000 0.00000 -1.06918 D58 3.11144 0.00000 0.00000 0.00000 0.00000 3.11144 D59 1.02269 0.00000 0.00000 0.00000 0.00000 1.02269 D60 -3.11721 -0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06342 -0.00000 0.00000 0.00000 0.00000 1.06342 D62 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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 0.00033 0.00000 -0.00000 -0.00000 -0.00000 0.00033 D86 3.13870 -0.00000 -0.00000 -0.00000 -0.00000 3.13870 D87 -3.14025 0.00000 0.00000 -0.00000 0.00000 -3.14025 D88 -0.00187 -0.00000 -0.00000 -0.00000 -0.00000 -0.00187 D89 -3.11782 -0.00000 -0.00002 -0.00000 -0.00002 -3.11784 D90 0.02404 -0.00000 -0.00002 -0.00000 -0.00002 0.02402 D91 0.02272 -0.00000 -0.00002 -0.00000 -0.00002 0.02270 D92 -3.11861 -0.00000 -0.00002 -0.00000 -0.00002 -3.11863 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 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 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 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-0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D118 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D122 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 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 0.000075 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.582506D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701791 2.561318 2 9 0 -3.564246 -1.135640 1.728432 3 9 0 -6.998805 -1.092800 -1.443547 4 8 0 -0.864749 0.296261 -1.249967 5 7 0 -2.135506 2.031956 0.742223 6 7 0 1.550921 -1.020047 0.227148 7 7 0 -1.833448 2.739972 -0.366274 8 7 0 -3.515228 3.729889 0.759036 9 7 0 8.659177 0.912010 -1.677946 10 6 0 -1.554879 -0.207062 -0.135188 11 6 0 -0.884132 -1.560269 0.255163 12 6 0 -1.433962 0.798781 1.032355 13 6 0 -3.029924 -0.450653 -0.476125 14 6 0 -0.801613 -2.504720 -0.945155 15 6 0 0.479663 -1.381932 0.865324 16 6 0 -3.962320 -0.898750 0.460012 17 6 0 -3.507817 -0.232466 -1.769783 18 6 0 2.650894 -0.965767 1.052948 19 6 0 -5.297010 -1.122070 0.166944 20 6 0 -4.838945 -0.442706 -2.115104 21 6 0 -3.139736 2.632615 1.396873 22 6 0 2.402111 -1.304635 2.359958 23 6 0 -5.712466 -0.884497 -1.134367 24 6 0 3.947691 -0.566703 0.488193 25 6 0 -2.690720 3.745940 -0.313047 26 6 0 5.110924 -0.519219 1.271027 27 6 0 4.033267 -0.222326 -0.868525 28 6 0 6.322945 -0.139974 0.719954 29 6 0 5.240432 0.158443 -1.431408 30 6 0 6.394699 0.201834 -0.638251 31 6 0 7.643008 0.593348 -1.211436 32 1 0 -1.525470 -2.012166 1.018092 33 1 0 -0.376770 1.029773 1.186549 34 1 0 -1.850121 0.392424 1.954132 35 1 0 -0.146599 -2.087156 -1.711238 36 1 0 -1.792586 -2.665245 -1.377405 37 1 0 -0.401461 -3.472668 -0.632656 38 1 0 -1.066345 1.250153 -1.305915 39 1 0 -2.801649 0.105006 -2.520018 40 1 0 -5.984066 -1.468818 0.929546 41 1 0 -5.197505 -0.270212 -3.123568 42 1 0 -3.552444 2.246658 2.318673 43 1 0 3.084734 -1.344383 3.196728 44 1 0 -2.712088 4.513916 -1.074179 45 1 0 5.076440 -0.781661 2.323138 46 1 0 3.134861 -0.257752 -1.474195 47 1 0 7.216275 -0.107136 1.334337 48 1 0 5.295594 0.423061 -2.482033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430787 0.000000 3 F 8.744292 4.675413 0.000000 4 O 4.596450 4.267140 6.292346 0.000000 5 N 5.057609 3.612142 6.180078 2.931941 0.000000 6 N 2.560016 5.332181 8.711736 3.122498 4.813498 7 N 5.914153 4.733268 6.521623 2.773269 1.349552 8 N 7.137815 4.961402 6.343895 4.780265 2.187897 9 N 9.346089 12.853341 15.787546 9.553401 11.119203 10 C 3.849734 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087692 6.363441 2.390083 3.835002 12 C 3.655512 2.960510 6.377746 2.405311 1.448123 13 C 5.008348 2.369553 4.135248 2.417581 2.906493 14 C 3.917821 4.081004 6.375508 2.818225 5.020751 15 C 1.747025 4.142320 7.832112 3.016327 4.302196 16 C 5.222231 1.350359 3.589072 3.734571 3.464957 17 C 6.249097 3.613366 3.610208 2.745099 3.649797 18 C 2.535378 6.254047 9.968216 4.388152 5.656193 19 C 6.530109 2.332573 2.343213 4.864590 4.502658 20 C 7.395735 4.108258 2.353425 4.133856 4.647241 21 C 5.939486 3.806558 6.069523 4.199986 1.340835 22 C 1.710515 6.002066 10.143409 5.125114 5.860023 23 C 7.489786 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634860 11.128081 5.188977 6.619882 25 C 7.055652 5.362883 6.576552 4.014010 2.087965 26 C 4.698511 8.709062 12.423504 6.536748 7.700575 27 C 4.972799 8.080874 11.081290 4.940140 6.762399 28 C 6.072993 9.988240 13.529880 7.465510 8.732878 29 C 6.289768 9.443601 12.303035 6.109431 7.914491 30 C 6.761451 10.323305 13.480005 7.285787 8.832862 31 C 8.185782 11.714725 14.740410 8.513030 10.075004 32 H 2.767353 2.330127 6.071433 3.302950 4.099167 33 H 3.259191 3.891357 7.434653 2.590902 2.072425 34 H 3.393819 2.307412 6.345004 3.353574 2.058697 35 H 4.382711 4.941359 6.929151 2.531637 5.190597 36 H 4.786379 3.889048 5.438904 3.106065 5.164699 37 H 3.829445 4.586899 7.060189 3.847146 5.932797 38 H 5.193327 4.597693 6.379848 0.976566 2.439096 39 H 6.457766 4.491111 4.495514 2.324046 3.846959 40 H 6.933418 2.569971 2.608191 5.837224 5.205951 41 H 8.351464 5.192148 2.596884 4.754372 5.442440 42 H 5.845088 3.433433 6.097843 4.874725 2.130494 43 H 2.445364 6.812372 11.102847 6.169540 6.683948 44 H 7.990110 6.363827 7.067365 4.607839 3.129200 45 H 4.429053 8.668358 12.652916 7.016176 7.901133 46 H 4.904636 7.477001 10.168060 4.044018 6.158898 47 H 6.771538 10.836640 14.517461 8.493780 9.611561 48 H 7.113904 9.932489 12.430951 6.283621 8.258669 6 7 8 9 10 6 N 0.000000 7 N 5.093511 0.000000 8 N 6.964960 2.252696 0.000000 9 N 7.608517 10.731128 12.731672 0.000000 10 C 3.230824 2.969177 4.488005 10.390349 0.000000 11 C 2.494415 4.447411 5.929783 10.046085 1.559950 12 C 3.586924 2.425691 3.605241 10.451316 1.545800 13 C 4.669363 3.409357 4.386123 11.829468 1.533406 14 C 3.018769 5.376484 7.009873 10.085513 2.550037 15 C 1.298392 4.884406 6.488541 8.867629 2.553567 16 C 5.519489 4.295945 4.659786 12.928724 2.574581 17 C 5.495348 3.689002 4.700557 12.221047 2.546864 18 C 1.376529 5.987990 7.756071 6.861727 4.435744 19 C 6.848956 5.214973 5.202578 14.223792 3.864204 20 C 6.830070 4.713900 5.236741 13.572975 3.841964 21 C 6.059081 2.196953 1.323571 12.313787 3.594822 22 C 2.313956 6.459965 7.932483 7.769754 4.805017 23 C 7.391136 5.364096 5.450265 14.493690 4.329297 24 C 2.453196 6.714595 8.615638 5.392295 5.549434 25 C 6.402965 1.322769 1.352565 11.777702 4.116794 26 C 3.743545 7.843939 9.629514 4.830628 6.819663 27 C 2.828232 6.591344 8.674603 4.831245 5.636079 28 C 4.877458 8.717840 10.571992 3.509213 7.924385 29 C 4.213328 7.605168 9.706433 3.509482 6.927483 30 C 5.069921 8.615017 10.611609 2.590980 7.975967 31 C 6.464216 9.753232 11.756993 1.162659 9.295165 32 H 3.327773 4.959248 6.082553 10.933731 2.142270 33 H 2.972912 2.730925 4.162128 9.479849 2.159789 34 H 4.067509 3.300840 3.916569 11.131366 2.193584 35 H 2.788842 5.287302 7.161559 9.302570 2.828770 36 H 4.057131 5.499130 6.959139 11.051083 2.764467 37 H 3.250601 6.381101 7.969264 10.119941 3.498861 38 H 3.788690 1.921181 4.050943 9.738507 1.932031 39 H 5.268542 3.538230 4.939753 11.520020 2.709102 40 H 7.580949 6.051503 5.757672 15.062932 4.726879 41 H 7.571711 5.289684 5.822841 13.981956 4.712020 42 H 6.410161 3.226026 2.152633 12.918124 4.004053 43 H 3.358003 7.318843 8.674680 7.741329 5.824189 44 H 7.105734 2.102383 2.149514 11.943363 4.950603 45 H 4.108441 8.208617 9.829408 5.631448 7.095627 46 H 2.446329 5.907447 8.069218 5.650480 4.877414 47 H 5.844271 9.638236 11.411349 3.492060 8.893965 48 H 4.841983 7.788951 9.953403 3.492752 7.268681 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066684 0.000000 15 C 1.504672 2.906092 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813620 4.486530 17 C 3.570321 3.635426 1.396258 3.628593 4.915797 18 C 3.672370 4.449731 5.905515 4.275582 2.218702 19 C 4.435459 4.400198 2.450309 4.832916 5.824536 20 C 4.744224 4.800176 2.441080 4.681958 6.168686 21 C 4.896073 2.530906 3.609255 6.110984 5.431315 22 C 3.910869 4.571908 6.187056 4.756871 2.436332 23 C 5.069544 5.082687 2.795985 5.174689 6.526000 24 C 4.938420 5.578786 7.044892 5.326001 3.582464 25 C 5.634046 3.474952 4.213437 6.560414 6.142879 26 C 6.168991 6.680540 8.326503 6.619046 4.728366 27 C 5.218580 5.877635 7.077767 5.347079 4.120560 28 C 7.360382 7.819748 9.434156 7.689210 5.975578 29 C 6.580940 7.143367 8.347596 6.620814 5.505693 30 C 7.542186 8.027154 9.448574 7.694578 6.305292 31 C 8.916339 9.352443 10.749052 8.998920 7.715451 32 H 1.094343 2.812472 2.633323 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149373 2.579338 34 H 2.762723 1.089948 2.829994 4.230683 3.124378 35 H 2.165248 4.184882 3.537967 1.091002 2.743760 36 H 2.170609 4.234977 2.692161 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781442 3.745970 39 H 3.761867 3.869269 2.130343 3.645683 4.943534 40 H 5.145142 5.084881 3.426299 5.607621 6.464632 41 H 5.628966 5.707775 3.426356 5.390953 7.026907 42 H 5.086320 2.870353 3.919108 6.387115 5.615761 43 H 4.944826 5.449429 7.188717 5.797006 3.496177 44 H 6.481073 4.457951 5.010553 7.275151 6.979254 45 H 6.356978 6.822702 8.582458 6.942779 4.859620 46 H 4.565034 5.317255 6.248034 4.563395 3.713113 47 H 8.300168 8.702785 10.410589 8.673582 6.872191 48 H 7.043781 7.601251 8.608211 6.936125 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640080 6.814342 0.000000 19 C 1.384615 2.782718 7.998663 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286243 6.826276 4.501578 4.967785 22 C 6.654360 7.289140 1.372954 8.007440 8.555816 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917027 7.797100 1.469654 9.266938 9.165015 25 C 4.877267 4.314794 7.252514 5.542622 5.040539 26 C 9.117320 9.143929 2.509723 10.483678 10.510548 27 C 8.133385 7.594755 2.481071 9.430578 8.962068 28 C 10.316491 10.141559 3.778462 11.674489 11.520286 29 C 9.454404 8.763513 3.760529 10.734622 10.120407 30 C 10.473075 9.976412 4.270775 11.793944 11.348624 31 C 11.819633 11.195295 5.699077 13.125801 12.557435 32 H 2.736674 3.856070 4.305599 3.967523 4.822783 33 H 4.135604 4.487382 3.628606 5.466149 5.742831 34 H 2.891524 4.123832 4.787061 4.167587 5.117538 35 H 4.548226 3.839413 4.089524 5.566479 4.988530 36 H 3.347290 3.002398 5.342224 4.128849 3.842418 37 H 4.527547 4.630487 4.294495 5.489177 5.574009 38 H 4.015340 2.893807 4.928732 5.069051 4.213439 39 H 3.351904 1.084164 6.606275 3.866821 2.148143 40 H 2.152417 3.866103 8.650481 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676440 4.781581 7.099516 4.361396 5.342859 43 H 7.572923 8.328525 2.219766 8.915304 9.581924 44 H 5.763140 4.862633 7.956958 6.323492 5.493191 45 H 9.229525 9.525917 2.744185 10.600637 10.868658 46 H 7.383902 6.649299 2.668700 8.633471 8.001659 47 H 11.240643 11.165008 4.653936 12.608536 12.543507 48 H 9.803662 8.856470 4.628107 11.027591 10.178068 21 22 23 24 25 21 C 0.000000 22 C 6.865970 0.000000 23 C 5.039464 8.844953 0.000000 24 C 7.828982 2.537099 9.800629 0.000000 25 C 2.089243 7.654423 5.589854 7.956719 0.000000 26 C 8.833079 3.023296 11.093472 1.402923 9.031418 27 C 8.045787 3.775601 9.771819 1.402355 7.827368 28 C 9.883714 4.406699 12.200162 2.424385 9.869831 29 C 9.184112 4.956927 11.006449 2.425259 8.776334 30 C 10.047680 5.215311 12.165924 2.801316 9.757627 31 C 11.279604 6.619985 13.437212 4.229636 10.841212 32 H 4.931868 4.210356 4.841038 5.685566 6.023747 33 H 3.201144 3.814254 6.125417 4.662339 3.870492 34 H 2.644258 4.596322 5.107550 6.056693 4.134341 35 H 6.394956 4.866508 5.723464 4.890040 6.515559 36 H 6.130151 5.780539 4.312260 6.390237 6.560701 37 H 6.992254 4.638547 5.929343 5.349398 7.579654 38 H 3.676305 5.656479 5.115917 5.626753 3.139002 39 H 4.673879 7.271889 3.372240 7.419846 4.259041 40 H 5.013019 8.508877 2.162160 9.982405 6.291571 41 H 5.752843 9.428322 2.144633 9.837039 5.505677 42 H 1.081205 6.933261 5.137443 8.216914 3.149026 43 H 7.602632 1.080619 9.816344 2.947142 8.460838 44 H 3.135009 8.473716 6.176469 8.520936 1.081465 45 H 8.945435 2.725233 11.329846 2.165019 9.368960 46 H 7.481164 4.041487 8.876006 2.146418 7.163463 47 H 10.712474 5.065775 13.185262 3.407462 10.756793 48 H 9.543733 5.899328 11.167063 3.408624 8.917805 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136970 8.074132 7.515918 8.388942 33 H 5.702744 5.023893 6.817052 6.258264 7.061740 34 H 7.053642 6.554354 8.282853 7.860825 8.644873 35 H 6.244508 4.653927 7.180336 5.843040 7.012800 36 H 7.699225 6.337774 8.754300 7.578883 8.706212 37 H 6.537068 5.503378 7.625880 6.756769 7.725917 38 H 6.923146 5.325931 7.787054 6.401797 7.563856 39 H 8.796049 7.039222 9.685848 8.115601 9.387398 40 H 11.140787 10.253475 12.380318 11.584965 12.588999 41 H 11.208843 9.502350 12.145386 10.582895 11.865025 42 H 9.154320 8.590525 10.284708 9.784601 10.576878 43 H 2.914561 4.322616 4.251003 5.322139 5.296577 44 H 9.593328 8.244640 10.320340 9.074157 10.085517 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381983 3.255962 0.000000 34 H 10.009030 2.600697 1.779371 0.000000 35 H 8.253053 3.058782 4.262088 4.741861 0.000000 36 H 9.983808 2.497252 4.715035 4.522366 1.776206 37 H 9.032218 2.474152 4.856139 4.871244 1.774243 38 H 8.734595 4.031691 2.595469 3.460912 3.485377 39 H 10.537634 4.316164 4.524806 4.583234 3.536805 40 H 13.947526 4.492454 6.144166 4.647957 6.436777 41 H 13.010794 5.802722 6.595950 6.117770 5.550460 42 H 11.854672 4.892619 3.584329 2.543418 6.828024 43 H 6.630579 5.142604 4.653971 5.377112 5.922952 44 H 11.073288 6.955244 4.764856 5.186555 7.110678 45 H 4.579426 6.841236 5.857528 7.035047 6.727603 46 H 4.595303 5.568496 4.590079 6.084915 3.764424 47 H 2.674648 8.952500 7.679110 9.101276 8.210232 48 H 2.674653 8.044136 6.782500 8.410811 6.042581 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982823 4.816678 0.000000 39 H 3.161972 4.703487 2.407631 0.000000 40 H 4.931730 6.133625 6.047650 4.950171 0.000000 41 H 4.514282 6.281910 4.762547 2.499037 4.299195 42 H 6.394129 7.165872 4.506811 5.344463 4.652657 43 H 6.815836 5.598869 6.651081 8.332552 9.348729 44 H 7.244156 8.325831 3.662557 4.640793 7.107311 45 H 8.026545 6.781271 7.418363 9.290136 11.169112 46 H 5.484991 4.852777 4.466791 6.038832 9.507864 47 H 9.749720 8.557205 8.798577 10.735914 13.276559 48 H 7.810259 7.145162 6.522392 8.103576 11.935192 41 42 43 44 45 41 H 0.000000 42 H 6.217624 0.000000 43 H 10.473561 7.597281 0.000000 44 H 5.767597 4.166306 9.282428 0.000000 45 H 11.639679 9.144855 2.246488 10.012296 0.000000 46 H 8.494051 8.085664 4.795915 7.557489 4.296970 47 H 13.190960 11.066822 4.697756 11.212825 2.451857 48 H 10.535526 10.230350 6.345085 9.101655 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760234 0.0623326 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4219272940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1341 323. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1628 992. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000483 -0.000002883 -0.000001958 2 9 0.000000312 -0.000002235 -0.000000688 3 9 -0.000000126 0.000001159 -0.000000185 4 8 -0.000000209 0.000001351 0.000000570 5 7 -0.000000049 -0.000000971 0.000002680 6 7 0.000000084 -0.000000181 -0.000001312 7 7 -0.000000246 0.000000253 0.000003527 8 7 -0.000000190 -0.000001112 0.000004877 9 7 -0.000000302 0.000002464 -0.000000030 10 6 -0.000000012 0.000000042 0.000000094 11 6 0.000000150 -0.000000369 -0.000001566 12 6 0.000000080 -0.000001291 0.000001223 13 6 -0.000000032 0.000000315 0.000000004 14 6 0.000000036 0.000001011 -0.000002640 15 6 0.000000171 -0.000000990 -0.000001507 16 6 0.000000128 -0.000000803 -0.000000407 17 6 -0.000000219 0.000001766 0.000000335 18 6 0.000000236 -0.000001046 -0.000001307 19 6 0.000000082 -0.000000570 -0.000000457 20 6 -0.000000257 0.000002073 0.000000257 21 6 0.000000038 -0.000001863 0.000003552 22 6 0.000000385 -0.000002559 -0.000001698 23 6 -0.000000109 0.000000883 -0.000000104 24 6 0.000000106 -0.000000309 -0.000001084 25 6 -0.000000250 0.000000137 0.000004713 26 6 0.000000219 -0.000001126 -0.000001173 27 6 -0.000000126 0.000001232 -0.000000691 28 6 0.000000090 -0.000000423 -0.000000902 29 6 -0.000000217 0.000001967 -0.000000447 30 6 -0.000000104 0.000001132 -0.000000519 31 6 -0.000000167 0.000001892 -0.000000283 32 1 0.000000271 -0.000001286 -0.000001979 33 1 0.000000079 -0.000001403 0.000001334 34 1 0.000000243 -0.000002372 0.000000801 35 1 -0.000000103 0.000001919 -0.000002251 36 1 -0.000000012 0.000001430 -0.000002690 37 1 0.000000144 0.000000672 -0.000003802 38 1 -0.000000258 0.000001394 0.000001676 39 1 -0.000000359 0.000002668 0.000000610 40 1 0.000000223 -0.000001483 -0.000000754 41 1 -0.000000413 0.000003197 0.000000507 42 1 0.000000160 -0.000002903 0.000003153 43 1 0.000000520 -0.000003461 -0.000001859 44 1 -0.000000458 0.000001041 0.000005619 45 1 0.000000357 -0.000002341 -0.000001486 46 1 -0.000000193 0.000001879 -0.000000619 47 1 0.000000188 -0.000001068 -0.000001002 48 1 -0.000000373 0.000003171 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005619 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 0.000000049 RMS 0.000000010 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 30 100 DE= -3.18D-11 DEPred=-9.58D-12 R= 3.32D+00 Trust test= 3.32D+00 RLast= 4.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00034 0.00186 0.00270 0.00378 0.00470 Eigenvalues --- 0.00566 0.01006 0.01238 0.01421 0.01527 Eigenvalues --- 0.01814 0.01930 0.01964 0.02069 0.02074 Eigenvalues --- 0.02137 0.02157 0.02163 0.02173 0.02202 Eigenvalues --- 0.02205 0.02211 0.02222 0.02240 0.02243 Eigenvalues --- 0.02255 0.02270 0.02277 0.02299 0.02487 Eigenvalues --- 0.02525 0.02796 0.02941 0.03924 0.04755 Eigenvalues --- 0.04882 0.04970 0.05531 0.05612 0.05701 Eigenvalues --- 0.05842 0.05931 0.06425 0.06790 0.07293 Eigenvalues --- 0.07516 0.08213 0.08957 0.09332 0.12297 Eigenvalues --- 0.13716 0.14663 0.15191 0.15969 0.15985 Eigenvalues --- 0.16002 0.16004 0.16010 0.16018 0.16033 Eigenvalues --- 0.16065 0.16142 0.16629 0.16845 0.17358 Eigenvalues --- 0.18047 0.18660 0.19829 0.21252 0.21947 Eigenvalues --- 0.22525 0.22805 0.23295 0.23752 0.24249 Eigenvalues --- 0.24403 0.24606 0.24878 0.25000 0.25080 Eigenvalues --- 0.25336 0.25869 0.26022 0.26710 0.27849 Eigenvalues --- 0.28318 0.29140 0.29442 0.30908 0.31985 Eigenvalues --- 0.32383 0.32895 0.33771 0.34449 0.34495 Eigenvalues --- 0.34560 0.34626 0.34799 0.35186 0.35373 Eigenvalues --- 0.35411 0.35465 0.35486 0.35524 0.35600 Eigenvalues --- 0.35677 0.35719 0.35993 0.36156 0.36256 Eigenvalues --- 0.37364 0.41347 0.42109 0.42760 0.43027 Eigenvalues --- 0.43250 0.44228 0.45300 0.46363 0.46492 Eigenvalues --- 0.46896 0.47049 0.47639 0.47736 0.48184 Eigenvalues --- 0.48976 0.49743 0.50852 0.52432 0.53562 Eigenvalues --- 0.53625 0.55687 0.56613 0.57528 0.61594 Eigenvalues --- 0.63074 0.65894 1.27313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.24109007D-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: 0.87454 0.12546 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 -0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 -0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 -0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 -0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 -0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 -0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 -0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 0.00000 0.00000 0.00000 0.00000 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65114 0.00000 -0.00000 0.00000 -0.00000 2.65114 R41 2.65007 0.00000 -0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 0.00000 0.00000 0.00000 0.00000 2.64785 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69913 0.00000 0.00000 0.00000 0.00000 2.69913 A1 1.56373 0.00000 0.00000 0.00000 0.00000 1.56373 A2 1.86931 0.00000 0.00000 0.00000 0.00000 1.86931 A3 2.09774 -0.00000 -0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 0.00000 0.00000 0.00000 0.00000 1.91096 A5 2.27378 -0.00000 0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90864 -0.00000 -0.00000 -0.00000 -0.00000 1.90864 A14 1.92468 0.00000 -0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 -0.00000 -0.00000 0.00000 -0.00000 1.94170 A16 1.96967 0.00000 -0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92038 -0.00000 -0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 0.00000 -0.00000 0.00000 0.00000 1.90047 A20 1.87278 -0.00000 0.00000 0.00000 0.00000 1.87278 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 0.00000 -0.00000 -0.00000 -0.00000 1.89321 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89622 0.00000 0.00000 0.00000 0.00000 1.89622 A25 1.94583 0.00000 -0.00000 -0.00000 -0.00000 1.94583 A26 1.90580 -0.00000 -0.00000 -0.00000 -0.00000 1.90580 A27 2.14683 -0.00000 0.00000 0.00000 0.00000 2.14683 A28 2.10647 0.00000 0.00000 0.00000 0.00000 2.10647 A29 2.02988 -0.00000 -0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 0.00000 -0.00000 0.00000 0.00000 1.92527 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92005 0.00000 -0.00000 0.00000 0.00000 1.92005 A33 1.89954 -0.00000 0.00000 -0.00000 0.00000 1.89954 A34 1.89642 -0.00000 -0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 -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 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.066414D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701782 2.561320 2 9 0 -3.564248 -1.135644 1.728430 3 9 0 -6.998803 -1.092804 -1.443553 4 8 0 -0.864748 0.296264 -1.249964 5 7 0 -2.135510 2.031956 0.742225 6 7 0 1.550922 -1.020046 0.227149 7 7 0 -1.833452 2.739974 -0.366270 8 7 0 -3.515235 3.729888 0.759037 9 7 0 8.659180 0.911999 -1.677951 10 6 0 -1.554879 -0.207060 -0.135186 11 6 0 -0.884131 -1.560266 0.255165 12 6 0 -1.433966 0.798782 1.032358 13 6 0 -3.029924 -0.450653 -0.476125 14 6 0 -0.801611 -2.504717 -0.945154 15 6 0 0.479664 -1.381929 0.865326 16 6 0 -3.962320 -0.898753 0.460010 17 6 0 -3.507815 -0.232465 -1.769783 18 6 0 2.650895 -0.965764 1.052948 19 6 0 -5.297009 -1.122074 0.166941 20 6 0 -4.838942 -0.442706 -2.115107 21 6 0 -3.139743 2.632614 1.396874 22 6 0 2.402111 -1.304628 2.359960 23 6 0 -5.712464 -0.884500 -1.134371 24 6 0 3.947693 -0.566702 0.488192 25 6 0 -2.690724 3.745941 -0.313043 26 6 0 5.110926 -0.519221 1.271026 27 6 0 4.033268 -0.222326 -0.868525 28 6 0 6.322948 -0.139979 0.719952 29 6 0 5.240433 0.158440 -1.431410 30 6 0 6.394701 0.201829 -0.638254 31 6 0 7.643011 0.593339 -1.211440 32 1 0 -1.525469 -2.012165 1.018093 33 1 0 -0.376774 1.029776 1.186553 34 1 0 -1.850125 0.392424 1.954134 35 1 0 -0.146598 -2.087153 -1.711237 36 1 0 -1.792585 -2.665244 -1.377403 37 1 0 -0.401458 -3.472664 -0.632654 38 1 0 -1.066345 1.250156 -1.305912 39 1 0 -2.801647 0.105010 -2.520017 40 1 0 -5.984065 -1.468824 0.929541 41 1 0 -5.197502 -0.270212 -3.123571 42 1 0 -3.552451 2.246655 2.318673 43 1 0 3.084734 -1.344373 3.196730 44 1 0 -2.712092 4.513918 -1.074175 45 1 0 5.076442 -0.781664 2.323136 46 1 0 3.134861 -0.257749 -1.474195 47 1 0 7.216278 -0.107144 1.334334 48 1 0 5.295595 0.423058 -2.482035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430787 0.000000 3 F 8.744293 4.675413 0.000000 4 O 4.596448 4.267140 6.292346 0.000000 5 N 5.057605 3.612143 6.180079 2.931941 0.000000 6 N 2.560016 5.332182 8.711735 3.122499 4.813502 7 N 5.914149 4.733269 6.521625 2.773269 1.349552 8 N 7.137812 4.961403 6.343895 4.780265 2.187897 9 N 9.346089 12.853344 15.787546 9.553403 11.119213 10 C 3.849733 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087692 6.363441 2.390083 3.835002 12 C 3.655509 2.960510 6.377746 2.405311 1.448123 13 C 5.008347 2.369553 4.135248 2.417581 2.906493 14 C 3.917823 4.081001 6.375506 2.818225 5.020751 15 C 1.747025 4.142321 7.832112 3.016326 4.302197 16 C 5.222231 1.350359 3.589072 3.734571 3.464958 17 C 6.249096 3.613366 3.610208 2.745099 3.649796 18 C 2.535378 6.254049 9.968216 4.388151 5.656195 19 C 6.530110 2.332573 2.343213 4.864590 4.502659 20 C 7.395735 4.108258 2.353425 4.133856 4.647240 21 C 5.939483 3.806560 6.069523 4.199985 1.340835 22 C 1.710515 6.002068 10.143410 5.125112 5.860023 23 C 7.489787 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634863 11.128081 5.188977 6.619888 25 C 7.055648 5.362884 6.576553 4.014010 2.087965 26 C 4.698511 8.709066 12.423504 6.536749 7.700582 27 C 4.972799 8.080876 11.081289 4.940141 6.762405 28 C 6.072993 9.988243 13.529880 7.465511 8.732886 29 C 6.289768 9.443603 12.303034 6.109432 7.914498 30 C 6.761451 10.323308 13.480005 7.285788 8.832870 31 C 8.185782 11.714728 14.740409 8.513032 10.075014 32 H 2.767353 2.330126 6.071434 3.302950 4.099167 33 H 3.259187 3.891357 7.434653 2.590902 2.072425 34 H 3.393817 2.307412 6.345003 3.353574 2.058697 35 H 4.382712 4.941357 6.929148 2.531638 5.190598 36 H 4.786381 3.889044 5.438902 3.106067 5.164698 37 H 3.829448 4.586897 7.060187 3.847146 5.932797 38 H 5.193323 4.597694 6.379848 0.976566 2.439096 39 H 6.457765 4.491111 4.495514 2.324046 3.846958 40 H 6.933419 2.569971 2.608191 5.837224 5.205951 41 H 8.351464 5.192148 2.596884 4.754371 5.442439 42 H 5.845086 3.433434 6.097841 4.874724 2.130494 43 H 2.445364 6.812373 11.102848 6.169537 6.683947 44 H 7.990106 6.363829 7.067367 4.607839 3.129200 45 H 4.429053 8.668362 12.652917 7.016176 7.901139 46 H 4.904636 7.477002 10.168058 4.044019 6.158902 47 H 6.771538 10.836644 14.517462 8.493781 9.611570 48 H 7.113904 9.932491 12.430950 6.283622 8.258676 6 7 8 9 10 6 N 0.000000 7 N 5.093514 0.000000 8 N 6.964964 2.252696 0.000000 9 N 7.608517 10.731138 12.731684 0.000000 10 C 3.230826 2.969177 4.488004 10.390352 0.000000 11 C 2.494415 4.447411 5.929783 10.046085 1.559951 12 C 3.586928 2.425691 3.605241 10.451324 1.545800 13 C 4.669363 3.409357 4.386123 11.829470 1.533406 14 C 3.018767 5.376485 7.009873 10.085510 2.550037 15 C 1.298392 4.884405 6.488542 8.867629 2.553567 16 C 5.519490 4.295946 4.659787 12.928726 2.574581 17 C 5.495348 3.689002 4.700556 12.221048 2.546864 18 C 1.376529 5.987991 7.756074 6.861727 4.435745 19 C 6.848956 5.214975 5.202579 14.223793 3.864204 20 C 6.830069 4.713901 5.236740 13.572975 3.841964 21 C 6.059085 2.196953 1.323571 12.313799 3.594822 22 C 2.313956 6.459963 7.932483 7.769754 4.805016 23 C 7.391136 5.364097 5.450265 14.493690 4.329297 24 C 2.453196 6.714599 8.615644 5.392295 5.549436 25 C 6.402968 1.322769 1.352565 11.777713 4.116794 26 C 3.743545 7.843945 9.629522 4.830628 6.819665 27 C 2.828232 6.591349 8.674609 4.831245 5.636081 28 C 4.877458 8.717847 10.572002 3.509213 7.924387 29 C 4.213328 7.605175 9.706442 3.509482 6.927485 30 C 5.069921 8.615025 10.611619 2.590980 7.975970 31 C 6.464217 9.753240 11.757005 1.162659 9.295168 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972917 2.730925 4.162128 9.479859 2.159789 34 H 4.067514 3.300840 3.916569 11.131374 2.193584 35 H 2.788840 5.287302 7.161559 9.302567 2.828770 36 H 4.057130 5.499131 6.959138 11.051080 2.764467 37 H 3.250598 6.381101 7.969264 10.119935 3.498861 38 H 3.788691 1.921181 4.050943 9.738512 1.932031 39 H 5.268541 3.538229 4.939751 11.520020 2.709102 40 H 7.580949 6.051505 5.757673 15.062934 4.726879 41 H 7.571710 5.289684 5.822839 13.981955 4.712020 42 H 6.410166 3.226026 2.152633 12.918137 4.004052 43 H 3.358003 7.318840 8.674679 7.741329 5.824188 44 H 7.105736 2.102383 2.149514 11.943374 4.950603 45 H 4.108440 8.208622 9.829416 5.631448 7.095629 46 H 2.446330 5.907451 8.069222 5.650480 4.877415 47 H 5.844271 9.638243 11.411360 3.492060 8.893968 48 H 4.841983 7.788958 9.953411 3.492752 7.268683 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066683 0.000000 15 C 1.504671 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813618 4.486531 17 C 3.570321 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449734 5.905515 4.275581 2.218702 19 C 4.435459 4.400198 2.450309 4.832914 5.824536 20 C 4.744224 4.800176 2.441079 4.681957 6.168686 21 C 4.896073 2.530906 3.609255 6.110984 5.431316 22 C 3.910869 4.571908 6.187056 4.756872 2.436332 23 C 5.069544 5.082687 2.795985 5.174687 6.526000 24 C 4.938420 5.578791 7.044892 5.326000 3.582464 25 C 5.634046 3.474952 4.213437 6.560415 6.142879 26 C 6.168991 6.680546 8.326504 6.619044 4.728366 27 C 5.218579 5.877640 7.077767 5.347077 4.120560 28 C 7.360382 7.819755 9.434158 7.689207 5.975578 29 C 6.580940 7.143373 8.347596 6.620812 5.505693 30 C 7.542186 8.027161 9.448575 7.694575 6.305292 31 C 8.916339 9.352451 10.749053 8.998917 7.715451 32 H 1.094343 2.812472 2.633324 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149374 2.579339 34 H 2.762723 1.089948 2.829994 4.230683 3.124379 35 H 2.165248 4.184883 3.537965 1.091002 2.743760 36 H 2.170609 4.234977 2.692160 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781442 3.745969 39 H 3.761867 3.869268 2.130343 3.645684 4.943534 40 H 5.145141 5.084881 3.426299 5.607619 6.464632 41 H 5.628967 5.707775 3.426356 5.390952 7.026907 42 H 5.086320 2.870353 3.919107 6.387114 5.615763 43 H 4.944826 5.449428 7.188717 5.797007 3.496177 44 H 6.481073 4.457951 5.010554 7.275151 6.979253 45 H 6.356977 6.822707 8.582460 6.942777 4.859620 46 H 4.565034 5.317259 6.248034 4.563394 3.713113 47 H 8.300168 8.702793 10.410591 8.673579 6.872191 48 H 7.043781 7.601257 8.608212 6.936123 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640081 6.814342 0.000000 19 C 1.384615 2.782718 7.998664 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286242 6.826279 4.501579 4.967784 22 C 6.654361 7.289139 1.372954 8.007441 8.555816 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917029 7.797100 1.469654 9.266939 9.165015 25 C 4.877268 4.314793 7.252516 5.542623 5.040539 26 C 9.117322 9.143929 2.509723 10.483680 10.510548 27 C 8.133386 7.594755 2.481071 9.430578 8.962067 28 C 10.316493 10.141560 3.778462 11.674491 11.520286 29 C 9.454405 8.763512 3.760529 10.734623 10.120406 30 C 10.473077 9.976412 4.270775 11.793945 11.348624 31 C 11.819635 11.195295 5.699077 13.125803 12.557434 32 H 2.736674 3.856071 4.305599 3.967523 4.822784 33 H 4.135605 4.487382 3.628609 5.466149 5.742831 34 H 2.891524 4.123832 4.787065 4.167587 5.117538 35 H 4.548224 3.839411 4.089523 5.566477 4.988528 36 H 3.347287 3.002398 5.342224 4.128845 3.842418 37 H 4.527546 4.630487 4.294493 5.489176 5.574009 38 H 4.015340 2.893807 4.928732 5.069052 4.213439 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650482 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400447 1.084121 42 H 3.676440 4.781579 7.099521 4.361395 5.342857 43 H 7.572924 8.328524 2.219766 8.915305 9.581924 44 H 5.763141 4.862633 7.956959 6.323494 5.493192 45 H 9.229527 9.525917 2.744185 10.600640 10.868659 46 H 7.383902 6.649298 2.668700 8.633471 8.001657 47 H 11.240646 11.165009 4.653936 12.608538 12.543507 48 H 9.803663 8.856469 4.628107 11.027591 10.178066 21 22 23 24 25 21 C 0.000000 22 C 6.865970 0.000000 23 C 5.039463 8.844953 0.000000 24 C 7.828989 2.537099 9.800630 0.000000 25 C 2.089243 7.654421 5.589855 7.956723 0.000000 26 C 8.833087 3.023296 11.093473 1.402923 9.031424 27 C 8.045793 3.775601 9.771819 1.402355 7.827373 28 C 9.883724 4.406699 12.200163 2.424385 9.869840 29 C 9.184120 4.956927 11.006449 2.425259 8.776341 30 C 10.047690 5.215311 12.165924 2.801316 9.757635 31 C 11.279615 6.619985 13.437212 4.229636 10.841222 32 H 4.931868 4.210356 4.841039 5.685565 6.023747 33 H 3.201144 3.814253 6.125417 4.662345 3.870492 34 H 2.644258 4.596324 5.107550 6.056698 4.134341 35 H 6.394956 4.866509 5.723462 4.890038 6.515559 36 H 6.130150 5.780539 4.312258 6.390235 6.560702 37 H 6.992253 4.638548 5.929342 5.349395 7.579654 38 H 3.676305 5.656476 5.115917 5.626754 3.139002 39 H 4.673877 7.271888 3.372240 7.419845 4.259039 40 H 5.013020 8.508879 2.162160 9.982406 6.291573 41 H 5.752842 9.428321 2.144633 9.837038 5.505677 42 H 1.081205 6.933262 5.137441 8.216921 3.149026 43 H 7.602632 1.080619 9.816345 2.947142 8.460835 44 H 3.135009 8.473714 6.176470 8.520940 1.081465 45 H 8.945443 2.725233 11.329848 2.165018 9.368966 46 H 7.481169 4.041487 8.876005 2.146418 7.163466 47 H 10.712485 5.065775 13.185263 3.407462 10.756802 48 H 9.543741 5.899328 11.167062 3.408624 8.917812 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136970 8.074132 7.515918 8.388942 33 H 5.702751 5.023900 6.817060 6.258272 7.061748 34 H 7.053648 6.554359 8.282860 7.860831 8.644880 35 H 6.244506 4.653925 7.180333 5.843038 7.012797 36 H 7.699223 6.337772 8.754297 7.578881 8.706210 37 H 6.537064 5.503374 7.625875 6.756765 7.725912 38 H 6.923148 5.325933 7.787056 6.401800 7.563859 39 H 8.796049 7.039221 9.685848 8.115600 9.387397 40 H 11.140789 10.253476 12.380320 11.584966 12.589000 41 H 11.208843 9.502348 12.145385 10.582893 11.865024 42 H 9.154329 8.590531 10.284719 9.784609 10.576889 43 H 2.914561 4.322616 4.251003 5.322139 5.296577 44 H 9.593334 8.244645 10.320348 9.074164 10.085525 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381992 3.255961 0.000000 34 H 10.009039 2.600696 1.779371 0.000000 35 H 8.253050 3.058782 4.262090 4.741861 0.000000 36 H 9.983805 2.497251 4.715036 4.522365 1.776206 37 H 9.032212 2.474152 4.856140 4.871244 1.774243 38 H 8.734599 4.031691 2.595469 3.460912 3.485377 39 H 10.537633 4.316165 4.524805 4.583233 3.536804 40 H 13.947528 4.492454 6.144166 4.647957 6.436774 41 H 13.010793 5.802724 6.595950 6.117770 5.550458 42 H 11.854684 4.892618 3.584330 2.543418 6.828023 43 H 6.630579 5.142604 4.653970 5.377113 5.922953 44 H 11.073298 6.955244 4.764856 5.186555 7.110678 45 H 4.579426 6.841235 5.857534 7.035054 6.727601 46 H 4.595303 5.568496 4.590085 6.084920 3.764423 47 H 2.674648 8.952499 7.679118 9.101284 8.210230 48 H 2.674653 8.044136 6.782508 8.410817 6.042579 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982825 4.816678 0.000000 39 H 3.161974 4.703488 2.407631 0.000000 40 H 4.931726 6.133623 6.047651 4.950171 0.000000 41 H 4.514282 6.281911 4.762547 2.499037 4.299195 42 H 6.394127 7.165871 4.506811 5.344462 4.652657 43 H 6.815837 5.598870 6.651077 8.332550 9.348731 44 H 7.244157 8.325831 3.662557 4.640792 7.107313 45 H 8.026543 6.781267 7.418364 9.290135 11.169115 46 H 5.484991 4.852775 4.466792 6.038830 9.507864 47 H 9.749718 8.557200 8.798580 10.735914 13.276562 48 H 7.810257 7.145158 6.522395 8.103575 11.935192 41 42 43 44 45 41 H 0.000000 42 H 6.217622 0.000000 43 H 10.473560 7.597282 0.000000 44 H 5.767597 4.166306 9.282424 0.000000 45 H 11.639679 9.144864 2.246488 10.012302 0.000000 46 H 8.494049 8.085668 4.795915 7.557492 4.296970 47 H 13.190960 11.066834 4.697756 11.212834 2.451857 48 H 10.535524 10.230358 6.345084 9.101662 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760234 0.0623325 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4218078724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3514 230. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000536 -0.000002864 -0.000002053 2 9 0.000000307 -0.000002229 -0.000000701 3 9 -0.000000146 0.000001159 -0.000000187 4 8 -0.000000207 0.000001373 0.000000559 5 7 -0.000000001 -0.000000933 0.000002599 6 7 0.000000014 -0.000000148 -0.000001396 7 7 -0.000000323 0.000000193 0.000003645 8 7 -0.000000259 -0.000000997 0.000004876 9 7 -0.000000301 0.000002479 -0.000000028 10 6 -0.000000036 0.000000027 0.000000136 11 6 0.000000156 -0.000000345 -0.000001552 12 6 0.000000054 -0.000001246 0.000001233 13 6 -0.000000066 0.000000306 -0.000000029 14 6 0.000000035 0.000000998 -0.000002641 15 6 0.000000082 -0.000001040 -0.000001419 16 6 0.000000149 -0.000000794 -0.000000425 17 6 -0.000000187 0.000001756 0.000000385 18 6 0.000000323 -0.000001071 -0.000001155 19 6 0.000000101 -0.000000566 -0.000000426 20 6 -0.000000257 0.000002073 0.000000245 21 6 0.000000141 -0.000001988 0.000003547 22 6 0.000000343 -0.000002579 -0.000001681 23 6 -0.000000105 0.000000890 -0.000000115 24 6 0.000000124 -0.000000313 -0.000001080 25 6 -0.000000192 0.000000109 0.000004654 26 6 0.000000278 -0.000001115 -0.000001174 27 6 -0.000000110 0.000001250 -0.000000764 28 6 0.000000079 -0.000000415 -0.000000941 29 6 -0.000000160 0.000001970 -0.000000426 30 6 -0.000000083 0.000001137 -0.000000505 31 6 -0.000000240 0.000001860 -0.000000254 32 1 0.000000286 -0.000001281 -0.000001994 33 1 0.000000065 -0.000001409 0.000001334 34 1 0.000000255 -0.000002366 0.000000787 35 1 -0.000000098 0.000001919 -0.000002260 36 1 -0.000000006 0.000001431 -0.000002689 37 1 0.000000142 0.000000672 -0.000003804 38 1 -0.000000251 0.000001382 0.000001668 39 1 -0.000000366 0.000002660 0.000000606 40 1 0.000000217 -0.000001480 -0.000000751 41 1 -0.000000418 0.000003196 0.000000500 42 1 0.000000143 -0.000002890 0.000003177 43 1 0.000000514 -0.000003461 -0.000001877 44 1 -0.000000471 0.000001051 0.000005621 45 1 0.000000362 -0.000002329 -0.000001481 46 1 -0.000000210 0.000001866 -0.000000625 47 1 0.000000167 -0.000001057 -0.000001005 48 1 -0.000000381 0.000003166 -0.000000136 ------------------------------------------------------------------- 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 0.000000173 RMS 0.000000026 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 30 101 Trust test= 0.00D+00 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 Eigenvalues --- 0.00031 0.00198 0.00259 0.00384 0.00472 Eigenvalues --- 0.00574 0.01007 0.01246 0.01423 0.01525 Eigenvalues --- 0.01815 0.01933 0.01966 0.02063 0.02074 Eigenvalues --- 0.02137 0.02157 0.02164 0.02173 0.02201 Eigenvalues --- 0.02205 0.02212 0.02221 0.02240 0.02243 Eigenvalues --- 0.02256 0.02270 0.02277 0.02299 0.02488 Eigenvalues --- 0.02524 0.02812 0.02945 0.03928 0.04751 Eigenvalues --- 0.04887 0.04969 0.05533 0.05606 0.05702 Eigenvalues --- 0.05839 0.05936 0.06425 0.06790 0.07297 Eigenvalues --- 0.07547 0.08214 0.08974 0.09337 0.12310 Eigenvalues --- 0.13604 0.14280 0.15224 0.15952 0.15983 Eigenvalues --- 0.16001 0.16005 0.16009 0.16019 0.16032 Eigenvalues --- 0.16060 0.16139 0.16614 0.16856 0.17334 Eigenvalues --- 0.18045 0.18690 0.19676 0.21127 0.21945 Eigenvalues --- 0.22529 0.22752 0.23311 0.23746 0.24253 Eigenvalues --- 0.24403 0.24593 0.24872 0.25006 0.25072 Eigenvalues --- 0.25316 0.25880 0.26043 0.26771 0.27818 Eigenvalues --- 0.28353 0.29099 0.29393 0.30839 0.32004 Eigenvalues --- 0.32307 0.32794 0.33792 0.34448 0.34492 Eigenvalues --- 0.34562 0.34608 0.34787 0.35139 0.35365 Eigenvalues --- 0.35409 0.35465 0.35477 0.35525 0.35596 Eigenvalues --- 0.35651 0.35703 0.35965 0.36144 0.36231 Eigenvalues --- 0.37382 0.41280 0.42168 0.42788 0.43009 Eigenvalues --- 0.43243 0.44285 0.45329 0.46362 0.46509 Eigenvalues --- 0.46887 0.47145 0.47616 0.47780 0.48118 Eigenvalues --- 0.48961 0.49613 0.50833 0.52648 0.53614 Eigenvalues --- 0.53707 0.55478 0.56831 0.57612 0.61696 Eigenvalues --- 0.62728 0.66161 1.27029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-6.10390160D-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= 3.13885816D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 0.00000 0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 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 -0.00049 D121 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 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 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.902852D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701804 2.561312 2 9 0 -3.564245 -1.135640 1.728433 3 9 0 -6.998809 -1.092794 -1.443541 4 8 0 -0.864751 0.296258 -1.249970 5 7 0 -2.135501 2.031954 0.742223 6 7 0 1.550920 -1.020049 0.227146 7 7 0 -1.833446 2.739970 -0.366275 8 7 0 -3.515217 3.729893 0.759042 9 7 0 8.659175 0.912020 -1.677940 10 6 0 -1.554879 -0.207064 -0.135190 11 6 0 -0.884133 -1.560272 0.255159 12 6 0 -1.433959 0.798778 1.032353 13 6 0 -3.029926 -0.450653 -0.476125 14 6 0 -0.801615 -2.504721 -0.945161 15 6 0 0.479662 -1.381938 0.865320 16 6 0 -3.962320 -0.898749 0.460013 17 6 0 -3.507820 -0.232465 -1.769782 18 6 0 2.650893 -0.965771 1.052946 19 6 0 -5.297011 -1.122066 0.166948 20 6 0 -4.838948 -0.442703 -2.115102 21 6 0 -3.139726 2.632617 1.396878 22 6 0 2.402110 -1.304646 2.359955 23 6 0 -5.712469 -0.884493 -1.134364 24 6 0 3.947690 -0.566703 0.488193 25 6 0 -2.690713 3.745941 -0.313044 26 6 0 5.110917 -0.519199 1.271033 27 6 0 4.033270 -0.222343 -0.868529 28 6 0 6.322939 -0.139952 0.719962 29 6 0 5.240435 0.158429 -1.431411 30 6 0 6.394697 0.201839 -0.638248 31 6 0 7.643007 0.593355 -1.211431 32 1 0 -1.525472 -2.012170 1.018086 33 1 0 -0.376766 1.029768 1.186545 34 1 0 -1.850116 0.392421 1.954131 35 1 0 -0.146599 -2.087158 -1.711242 36 1 0 -1.792588 -2.665244 -1.377413 37 1 0 -0.401466 -3.472670 -0.632663 38 1 0 -1.066346 1.250150 -1.305919 39 1 0 -2.801652 0.105006 -2.520018 40 1 0 -5.984067 -1.468814 0.929550 41 1 0 -5.197510 -0.270209 -3.123565 42 1 0 -3.552430 2.246662 2.318680 43 1 0 3.084733 -1.344398 3.196724 44 1 0 -2.712082 4.513917 -1.074177 45 1 0 5.076430 -0.781627 2.323147 46 1 0 3.134867 -0.257783 -1.474203 47 1 0 7.216264 -0.107099 1.334349 48 1 0 5.295601 0.423034 -2.482039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430786 0.000000 3 F 8.744291 4.675412 0.000000 4 O 4.596453 4.267141 6.292345 0.000000 5 N 5.057612 3.612143 6.180080 2.931941 0.000000 6 N 2.560016 5.332179 8.711736 3.122499 4.813493 7 N 5.914157 4.733268 6.521622 2.773268 1.349552 8 N 7.137817 4.961404 6.343902 4.780266 2.187897 9 N 9.346088 12.853338 15.787549 9.553402 11.119193 10 C 3.849736 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087693 6.363441 2.390083 3.835002 12 C 3.655515 2.960510 6.377747 2.405312 1.448123 13 C 5.008348 2.369553 4.135248 2.417581 2.906494 14 C 3.917819 4.081007 6.375511 2.818223 5.020751 15 C 1.747024 4.142320 7.832112 3.016329 4.302195 16 C 5.222230 1.350359 3.589072 3.734571 3.464958 17 C 6.249097 3.613366 3.610208 2.745099 3.649798 18 C 2.535378 6.254045 9.968216 4.388153 5.656188 19 C 6.530108 2.332573 2.343213 4.864590 4.502659 20 C 7.395735 4.108258 2.353425 4.133856 4.647242 21 C 5.939488 3.806561 6.069530 4.199987 1.340835 22 C 1.710515 6.002064 10.143408 5.125117 5.860022 23 C 7.489786 3.587972 1.339272 4.990783 4.982163 24 C 3.975909 7.634858 11.128082 5.188978 6.619876 25 C 7.055655 5.362884 6.576554 4.014011 2.087965 26 C 4.698510 8.709056 12.423502 6.536745 7.700558 27 C 4.972799 8.080876 11.081294 4.940147 6.762403 28 C 6.072993 9.988234 13.529879 7.465507 8.732861 29 C 6.289768 9.443602 12.303040 6.109436 7.914493 30 C 6.761451 10.323302 13.480007 7.285788 8.832853 31 C 8.185782 11.714722 14.740412 8.513030 10.074995 32 H 2.767352 2.330128 6.071432 3.302949 4.099168 33 H 3.259196 3.891357 7.434654 2.590902 2.072425 34 H 3.393820 2.307412 6.345004 3.353574 2.058697 35 H 4.382708 4.941362 6.929157 2.531637 5.190598 36 H 4.786378 3.889053 5.438907 3.106061 5.164698 37 H 3.829443 4.586901 7.060190 3.847145 5.932797 38 H 5.193331 4.597693 6.379847 0.976566 2.439096 39 H 6.457767 4.491111 4.495515 2.324045 3.846960 40 H 6.933416 2.569971 2.608190 5.837224 5.205952 41 H 8.351464 5.192149 2.596884 4.754371 5.442442 42 H 5.845089 3.433438 6.097851 4.874726 2.130494 43 H 2.445364 6.812369 11.102846 6.169544 6.683949 44 H 7.990114 6.363828 7.067367 4.607839 3.129200 45 H 4.429053 8.668349 12.652911 7.016169 7.901107 46 H 4.904636 7.477006 10.168067 4.044031 6.158913 47 H 6.771538 10.836632 14.517458 8.493775 9.611538 48 H 7.113904 9.932493 12.430958 6.283629 8.258677 6 7 8 9 10 6 N 0.000000 7 N 5.093507 0.000000 8 N 6.964955 2.252696 0.000000 9 N 7.608517 10.731121 12.731658 0.000000 10 C 3.230823 2.969176 4.488006 10.390348 0.000000 11 C 2.494415 4.447410 5.929784 10.046085 1.559951 12 C 3.586919 2.425691 3.605241 10.451309 1.545800 13 C 4.669362 3.409356 4.386127 11.829468 1.533406 14 C 3.018770 5.376483 7.009876 10.085516 2.550037 15 C 1.298392 4.884405 6.488541 8.867629 2.553568 16 C 5.519489 4.295944 4.659790 12.928723 2.574581 17 C 5.495348 3.689002 4.700563 12.221049 2.546863 18 C 1.376529 5.987988 7.756065 6.861727 4.435743 19 C 6.848955 5.214972 5.202583 14.223792 3.864204 20 C 6.830070 4.713899 5.236747 13.572978 3.841964 21 C 6.059075 2.196953 1.323571 12.313774 3.594824 22 C 2.313956 6.459967 7.932481 7.769754 4.805018 23 C 7.391137 5.364095 5.450272 14.493692 4.329297 24 C 2.453197 6.714591 8.615629 5.392295 5.549433 25 C 6.402961 1.322769 1.352565 11.777691 4.116794 26 C 3.743546 7.843924 9.629491 4.830628 6.819658 27 C 2.828233 6.591351 8.674607 4.831245 5.636082 28 C 4.877459 8.717825 10.571969 3.509213 7.924380 29 C 4.213329 7.605173 9.706434 3.509482 6.927486 30 C 5.069921 8.615011 10.611596 2.590980 7.975966 31 C 6.464217 9.753225 11.756980 1.162659 9.295164 32 H 3.327773 4.959248 6.082555 10.933731 2.142270 33 H 2.972906 2.730926 4.162127 9.479840 2.159789 34 H 4.067505 3.300840 3.916569 11.131358 2.193584 35 H 2.788842 5.287301 7.161562 9.302571 2.828771 36 H 4.057131 5.499127 6.959142 11.051085 2.764466 37 H 3.250605 6.381099 7.969266 10.119947 3.498861 38 H 3.788690 1.921180 4.050945 9.738506 1.932031 39 H 5.268542 3.538229 4.939758 11.520023 2.709102 40 H 7.580949 6.051502 5.757677 15.062932 4.726879 41 H 7.571712 5.289683 5.822848 13.981960 4.712020 42 H 6.410155 3.226026 2.152633 12.918109 4.004055 43 H 3.358003 7.318846 8.674679 7.741329 5.824190 44 H 7.105730 2.102383 2.149514 11.943353 4.950604 45 H 4.108441 8.208594 9.829375 5.631448 7.095619 46 H 2.446330 5.907466 8.069235 5.650480 4.877422 47 H 5.844272 9.638214 11.411318 3.492060 8.893959 48 H 4.841984 7.788964 9.953413 3.492752 7.268686 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526598 0.000000 14 C 1.529563 3.901734 3.066685 0.000000 15 C 1.504671 2.906091 3.870914 2.485992 0.000000 16 C 3.155125 3.098674 1.395172 3.813623 4.486530 17 C 3.570321 3.635426 1.396258 3.628594 4.915797 18 C 3.672370 4.449727 5.905515 4.275583 2.218703 19 C 4.435459 4.400198 2.450309 4.832919 5.824535 20 C 4.744224 4.800177 2.441080 4.681959 6.168686 21 C 4.896074 2.530906 3.609260 6.110987 5.431314 22 C 3.910869 4.571908 6.187056 4.756871 2.436332 23 C 5.069544 5.082687 2.795985 5.174691 6.526000 24 C 4.938420 5.578780 7.044891 5.326003 3.582464 25 C 5.634047 3.474952 4.213439 6.560415 6.142879 26 C 6.168992 6.680527 8.326499 6.619052 4.728366 27 C 5.218580 5.877638 7.077770 5.347077 4.120561 28 C 7.360383 7.819736 9.434153 7.689215 5.975579 29 C 6.580940 7.143368 8.347599 6.620813 5.505693 30 C 7.542187 8.027148 9.448574 7.694581 6.305292 31 C 8.916339 9.352436 10.749052 8.998922 7.715451 32 H 1.094343 2.812474 2.633322 2.149632 2.107390 33 H 2.798787 1.093064 3.463434 4.149371 2.579337 34 H 2.762723 1.089948 2.829995 4.230684 3.124376 35 H 2.165248 4.184882 3.537971 1.091002 2.743759 36 H 2.170609 4.234977 2.692162 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093024 2.718732 38 H 3.220037 2.409645 2.727074 3.781440 3.745972 39 H 3.761866 3.869269 2.130343 3.645682 4.943535 40 H 5.145143 5.084882 3.426299 5.607625 6.464632 41 H 5.628966 5.707776 3.426356 5.390954 7.026907 42 H 5.086322 2.870353 3.919114 6.387119 5.615760 43 H 4.944826 5.449430 7.188717 5.797005 3.496177 44 H 6.481073 4.457951 5.010554 7.275151 6.979254 45 H 6.356978 6.822682 8.582451 6.942788 4.859620 46 H 4.565034 5.317266 6.248042 4.563388 3.713113 47 H 8.300169 8.702768 10.410584 8.673589 6.872191 48 H 7.043782 7.601257 8.608218 6.936121 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640079 6.814343 0.000000 19 C 1.384615 2.782718 7.998662 0.000000 20 C 2.758201 1.391168 8.149101 2.424687 0.000000 21 C 3.744987 4.286249 6.826269 4.501584 4.967791 22 C 6.654359 7.289140 1.372954 8.007439 8.555816 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917026 7.797101 1.469654 9.266937 9.165016 25 C 4.877269 4.314796 7.252510 5.542624 5.040542 26 C 9.117316 9.143927 2.509723 10.483674 10.510546 27 C 8.133388 7.594761 2.481072 9.430581 8.962073 28 C 10.316487 10.141558 3.778462 11.674485 11.520285 29 C 9.454407 8.763518 3.760529 10.734625 10.120413 30 C 10.473074 9.976414 4.270775 11.793944 11.348627 31 C 11.819632 11.195296 5.699077 13.125801 12.557437 32 H 2.736674 3.856068 4.305599 3.967522 4.822781 33 H 4.135605 4.487382 3.628601 5.466149 5.742831 34 H 2.891524 4.123832 4.787056 4.167587 5.117539 35 H 4.548230 3.839416 4.089523 5.566484 4.988535 36 H 3.347294 3.002396 5.342225 4.128853 3.842419 37 H 4.527549 4.630487 4.294498 5.489179 5.574009 38 H 4.015339 2.893806 4.928733 5.069051 4.213438 39 H 3.351904 1.084164 6.606276 3.866821 2.148143 40 H 2.152417 3.866103 8.650480 1.083440 3.410881 41 H 3.842238 2.165457 8.917649 3.400447 1.084121 42 H 3.676446 4.781588 7.099509 4.361404 5.342867 43 H 7.572922 8.328525 2.219766 8.915302 9.581924 44 H 5.763141 4.862635 7.956955 6.323493 5.493193 45 H 9.229517 9.525911 2.744185 10.600631 10.868654 46 H 7.383908 6.649308 2.668700 8.633478 8.001667 47 H 11.240637 11.165005 4.653937 12.608531 12.543504 48 H 9.803667 8.856478 4.628107 11.027597 10.178076 21 22 23 24 25 21 C 0.000000 22 C 6.865966 0.000000 23 C 5.039470 8.844952 0.000000 24 C 7.828973 2.537099 9.800630 0.000000 25 C 2.089243 7.654423 5.589856 7.956712 0.000000 26 C 8.833057 3.023295 11.093469 1.402923 9.031398 27 C 8.045789 3.775602 9.771824 1.402355 7.827374 28 C 9.883692 4.406698 12.200160 2.424385 9.869812 29 C 9.184112 4.956927 11.006454 2.425259 8.776337 30 C 10.047669 5.215311 12.165925 2.801316 9.757617 31 C 11.279591 6.619985 13.437214 4.229636 10.841202 32 H 4.931871 4.210356 4.841037 5.685566 6.023748 33 H 3.201142 3.814253 6.125418 4.662331 3.870492 34 H 2.644258 4.596320 5.107551 6.056686 4.134341 35 H 6.394959 4.866506 5.723470 4.890040 6.515560 36 H 6.130155 5.780539 4.312263 6.390238 6.560701 37 H 6.992256 4.638548 5.929344 5.349403 7.579654 38 H 3.676306 5.656483 5.115916 5.626753 3.139003 39 H 4.673883 7.271890 3.372240 7.419848 4.259043 40 H 5.013024 8.508875 2.162160 9.982404 6.291573 41 H 5.752850 9.428322 2.144633 9.837041 5.505681 42 H 1.081205 6.933256 5.137451 8.216904 3.149026 43 H 7.602630 1.080619 9.816344 2.947142 8.460839 44 H 3.135009 8.473717 6.176470 8.520930 1.081465 45 H 8.945404 2.725232 11.329841 2.165019 9.368932 46 H 7.481179 4.041488 8.876014 2.146418 7.163482 47 H 10.712445 5.065775 13.185258 3.407462 10.756766 48 H 9.543741 5.899328 11.167070 3.408624 8.917817 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806953 6.136970 8.074133 7.515918 8.388943 33 H 5.702728 5.023895 6.817037 6.258264 7.061731 34 H 7.053628 6.554355 8.282839 7.860824 8.644865 35 H 6.244512 4.653923 7.180340 5.843038 7.012801 36 H 7.699230 6.337771 8.754304 7.578881 8.706214 37 H 6.537080 5.503375 7.625891 6.756768 7.725923 38 H 6.923140 5.325939 7.787047 6.401803 7.563855 39 H 8.796048 7.039228 9.685847 8.115607 9.387400 40 H 11.140783 10.253478 12.380314 11.584968 12.588998 41 H 11.208843 9.502356 12.145386 10.582901 11.865028 42 H 9.154296 8.590525 10.284685 9.784599 10.576865 43 H 2.914560 4.322616 4.251002 5.322140 5.296577 44 H 9.593309 8.244648 10.320321 9.074162 10.085508 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159063 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788795 0.000000 33 H 8.381974 3.255963 0.000000 34 H 10.009023 2.600699 1.779371 0.000000 35 H 8.253055 3.058782 4.262086 4.741861 0.000000 36 H 9.983810 2.497252 4.715034 4.522367 1.776205 37 H 9.032224 2.474151 4.856139 4.871245 1.774243 38 H 8.734594 4.031691 2.595470 3.460912 3.485376 39 H 10.537637 4.316162 4.524806 4.583234 3.536808 40 H 13.947526 4.492454 6.144166 4.647957 6.436782 41 H 13.010798 5.802721 6.595950 6.117771 5.550465 42 H 11.854658 4.892622 3.584327 2.543418 6.828027 43 H 6.630579 5.142604 4.653973 5.377111 5.922950 44 H 11.073279 6.955245 4.764856 5.186555 7.110678 45 H 4.579426 6.841237 5.857505 7.035027 6.727610 46 H 4.595303 5.568496 4.590091 6.084924 3.764415 47 H 2.674648 8.952501 7.679090 9.101259 8.210238 48 H 2.674653 8.044136 6.782505 8.410815 6.042576 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982819 4.816677 0.000000 39 H 3.161968 4.703485 2.407630 0.000000 40 H 4.931736 6.133627 6.047650 4.950171 0.000000 41 H 4.514281 6.281910 4.762546 2.499037 4.299194 42 H 6.394134 7.165875 4.506813 5.344469 4.652665 43 H 6.815836 5.598869 6.651085 8.332553 9.348727 44 H 7.244154 8.325831 3.662557 4.640795 7.107312 45 H 8.026553 6.781288 7.418351 9.290131 11.169105 46 H 5.484984 4.852767 4.466808 6.038842 9.507870 47 H 9.749727 8.557220 8.798567 10.735911 13.276553 48 H 7.810254 7.145157 6.522404 8.103585 11.935197 41 42 43 44 45 41 H 0.000000 42 H 6.217632 0.000000 43 H 10.473561 7.597277 0.000000 44 H 5.767600 4.166306 9.282431 0.000000 45 H 11.639676 9.144822 2.246487 10.012268 0.000000 46 H 8.494060 8.085676 4.795916 7.557510 4.296970 47 H 13.190959 11.066792 4.697755 11.212798 2.451857 48 H 10.535535 10.230355 6.345085 9.101669 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760233 0.0623326 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4218529424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3170. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1445 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3170. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3358 2940. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000377 -0.000002925 -0.000001783 2 9 0.000000338 -0.000002226 -0.000000704 3 9 -0.000000176 0.000001154 -0.000000212 4 8 -0.000000138 0.000001373 0.000000554 5 7 -0.000000173 -0.000000947 0.000002820 6 7 0.000000157 -0.000000211 -0.000001121 7 7 -0.000000166 0.000000392 0.000003328 8 7 -0.000000064 -0.000001306 0.000004853 9 7 -0.000000309 0.000002456 -0.000000008 10 6 -0.000000031 -0.000000011 0.000000043 11 6 0.000000132 -0.000000353 -0.000001586 12 6 0.000000124 -0.000001440 0.000001150 13 6 -0.000000002 0.000000319 0.000000128 14 6 0.000000014 0.000001048 -0.000002611 15 6 0.000000403 -0.000000899 -0.000001664 16 6 0.000000194 -0.000000799 -0.000000362 17 6 -0.000000273 0.000001783 0.000000252 18 6 0.000000169 -0.000000990 -0.000001580 19 6 -0.000000048 -0.000000568 -0.000000574 20 6 -0.000000263 0.000002067 0.000000248 21 6 -0.000000097 -0.000001726 0.000003577 22 6 0.000000399 -0.000002536 -0.000001775 23 6 0.000000001 0.000000877 -0.000000004 24 6 0.000000013 -0.000000324 -0.000001142 25 6 -0.000000300 0.000000180 0.000004754 26 6 0.000000104 -0.000001142 -0.000001209 27 6 -0.000000098 0.000001215 -0.000000546 28 6 0.000000126 -0.000000407 -0.000000984 29 6 -0.000000219 0.000001962 -0.000000392 30 6 -0.000000126 0.000001128 -0.000000530 31 6 -0.000000170 0.000001897 -0.000000319 32 1 0.000000230 -0.000001312 -0.000001950 33 1 0.000000126 -0.000001389 0.000001335 34 1 0.000000202 -0.000002387 0.000000852 35 1 -0.000000107 0.000001915 -0.000002242 36 1 -0.000000035 0.000001416 -0.000002701 37 1 0.000000154 0.000000664 -0.000003804 38 1 -0.000000271 0.000001406 0.000001699 39 1 -0.000000370 0.000002672 0.000000600 40 1 0.000000256 -0.000001481 -0.000000737 41 1 -0.000000396 0.000003197 0.000000526 42 1 0.000000184 -0.000002903 0.000003127 43 1 0.000000538 -0.000003468 -0.000001798 44 1 -0.000000451 0.000000998 0.000005654 45 1 0.000000372 -0.000002346 -0.000001454 46 1 -0.000000168 0.000001881 -0.000000609 47 1 0.000000207 -0.000001071 -0.000000981 48 1 -0.000000368 0.000003164 -0.000000114 ------------------------------------------------------------------- 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 0.000000196 RMS 0.000000037 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 30 102 DE= -3.00D-11 DEPred=-1.90D-12 R= 1.58D+01 Trust test= 1.58D+01 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 Eigenvalues --- 0.00034 0.00188 0.00271 0.00377 0.00469 Eigenvalues --- 0.00568 0.01005 0.01244 0.01423 0.01529 Eigenvalues --- 0.01812 0.01932 0.01963 0.02064 0.02074 Eigenvalues --- 0.02137 0.02156 0.02164 0.02173 0.02203 Eigenvalues --- 0.02205 0.02213 0.02223 0.02240 0.02241 Eigenvalues --- 0.02255 0.02270 0.02277 0.02299 0.02488 Eigenvalues --- 0.02525 0.02801 0.02939 0.03930 0.04768 Eigenvalues --- 0.04892 0.04968 0.05533 0.05599 0.05703 Eigenvalues --- 0.05848 0.05936 0.06439 0.06783 0.07271 Eigenvalues --- 0.07566 0.08216 0.08963 0.09340 0.12257 Eigenvalues --- 0.13375 0.14130 0.15231 0.15951 0.15984 Eigenvalues --- 0.16000 0.16004 0.16011 0.16016 0.16031 Eigenvalues --- 0.16050 0.16140 0.16624 0.16825 0.17240 Eigenvalues --- 0.18053 0.18753 0.19468 0.21185 0.21943 Eigenvalues --- 0.22537 0.22731 0.23301 0.23729 0.24155 Eigenvalues --- 0.24401 0.24599 0.24911 0.25000 0.25077 Eigenvalues --- 0.25347 0.25882 0.25983 0.26750 0.27899 Eigenvalues --- 0.28300 0.29096 0.29367 0.30771 0.31978 Eigenvalues --- 0.32388 0.32637 0.33712 0.34449 0.34498 Eigenvalues --- 0.34561 0.34613 0.34781 0.35136 0.35361 Eigenvalues --- 0.35411 0.35462 0.35506 0.35523 0.35602 Eigenvalues --- 0.35707 0.35728 0.35967 0.36132 0.36175 Eigenvalues --- 0.37399 0.41264 0.42096 0.42762 0.42986 Eigenvalues --- 0.43225 0.44141 0.45255 0.46363 0.46499 Eigenvalues --- 0.46901 0.46984 0.47608 0.47720 0.48131 Eigenvalues --- 0.48939 0.50010 0.50769 0.52384 0.53518 Eigenvalues --- 0.53688 0.55430 0.56803 0.57563 0.61597 Eigenvalues --- 0.62795 0.66201 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.26554752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.35577875D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65394 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 -0.00000 0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 0.00000 0.00000 0.00000 0.00000 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69913 0.00000 0.00000 0.00000 0.00000 2.69914 A1 1.56373 -0.00000 0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 0.00000 0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 0.00000 0.00000 0.00000 0.00000 1.91096 A5 2.27378 -0.00000 0.00000 0.00000 0.00000 2.27378 A6 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A7 1.79351 -0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90864 -0.00000 0.00000 -0.00000 -0.00000 1.90863 A14 1.92468 -0.00000 0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 -0.00000 0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 0.00000 0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92038 -0.00000 0.00000 0.00000 0.00000 1.92038 A19 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 0.00000 0.00000 0.00000 0.00000 1.87278 A21 1.94431 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2.08243 A40 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 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 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 A44 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A45 2.00047 0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A47 2.20524 -0.00000 0.00000 0.00000 0.00000 2.20524 A48 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A50 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A51 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 A52 2.12154 -0.00000 0.00000 -0.00000 -0.00000 2.12154 A53 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A54 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A55 2.14389 0.00000 0.00000 0.00000 0.00000 2.14389 A56 2.21243 0.00000 0.00000 -0.00000 -0.00000 2.21243 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A59 2.25462 0.00000 0.00000 -0.00000 -0.00000 2.25462 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A62 2.12941 0.00000 0.00000 0.00000 0.00000 2.12941 A63 2.12514 0.00000 0.00000 0.00000 0.00000 2.12514 A64 2.08552 0.00000 0.00000 -0.00000 -0.00000 2.08552 A65 2.07252 -0.00000 0.00000 0.00000 0.00000 2.07252 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12297 -0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15824 0.00000 0.00000 -0.00000 -0.00000 2.15824 A69 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A70 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A71 2.07160 -0.00000 0.00000 0.00000 0.00000 2.07160 A72 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A73 2.07364 -0.00000 0.00000 -0.00000 -0.00000 2.07364 A74 2.09917 -0.00000 0.00000 0.00000 0.00000 2.09917 A75 2.09104 -0.00000 0.00000 0.00000 0.00000 2.09104 A76 2.09886 -0.00000 0.00000 -0.00000 -0.00000 2.09886 A77 2.09329 0.00000 0.00000 0.00000 0.00000 2.09329 A78 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A79 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A81 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A82 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A83 2.09588 0.00000 0.00000 -0.00000 -0.00000 2.09588 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00702 D2 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D3 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14061 0.00000 0.00000 -0.00001 -0.00001 3.14060 D5 -2.81044 -0.00000 0.00000 0.00000 0.00000 -2.81044 D6 -0.73040 0.00000 0.00000 0.00000 0.00000 -0.73040 D7 1.39089 -0.00000 0.00000 0.00000 0.00000 1.39089 D8 3.10532 -0.00000 0.00000 -0.00000 -0.00000 3.10531 D9 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D10 -0.98486 -0.00000 0.00000 -0.00000 -0.00000 -0.98487 D11 1.10143 -0.00000 0.00000 -0.00000 -0.00000 1.10143 D12 -3.12233 -0.00000 0.00000 -0.00000 -0.00000 -3.12233 D13 2.11175 -0.00000 0.00000 -0.00001 -0.00001 2.11174 D14 -2.08514 -0.00000 0.00000 -0.00001 -0.00001 -2.08515 D15 -0.02572 -0.00000 0.00000 -0.00001 -0.00001 -0.02572 D16 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D17 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D18 -3.10565 0.00000 0.00000 0.00000 0.00000 -3.10564 D19 0.04334 0.00000 0.00000 0.00000 0.00000 0.04334 D20 -0.00805 0.00000 0.00000 0.00000 0.00000 -0.00805 D21 -3.12406 0.00000 0.00000 0.00000 0.00000 -3.12406 D22 0.00504 -0.00000 0.00000 -0.00000 -0.00000 0.00504 D23 -3.13749 -0.00000 0.00000 0.00000 0.00000 -3.13749 D24 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D25 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D26 0.00782 -0.00000 0.00000 -0.00000 -0.00000 0.00782 D27 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 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 -0.92382 -0.00000 0.00000 -0.00000 -0.00000 -0.92382 D31 1.24465 -0.00000 0.00000 -0.00000 -0.00000 1.24464 D32 -2.99029 -0.00000 0.00000 -0.00000 -0.00000 -2.99029 D33 -2.99435 -0.00000 0.00000 -0.00000 -0.00000 -2.99435 D34 -0.82589 -0.00000 0.00000 -0.00000 -0.00000 -0.82589 D35 1.22236 -0.00000 0.00000 -0.00000 -0.00000 1.22236 D36 1.17279 0.00000 0.00000 -0.00000 -0.00000 1.17279 D37 -2.94193 0.00000 0.00000 -0.00000 -0.00000 -2.94194 D38 -0.89368 0.00000 0.00000 -0.00000 -0.00000 -0.89369 D39 1.16673 0.00000 0.00000 0.00000 0.00000 1.16673 D40 -0.91777 0.00000 0.00000 0.00000 0.00000 -0.91777 D41 -3.01880 -0.00000 0.00000 0.00000 0.00000 -3.01880 D42 -3.06523 0.00000 0.00000 0.00000 0.00000 -3.06523 D43 1.13345 0.00000 0.00000 0.00000 0.00000 1.13345 D44 -0.96757 0.00000 0.00000 0.00000 0.00000 -0.96757 D45 -0.95882 -0.00000 0.00000 0.00000 0.00000 -0.95882 D46 -3.04332 -0.00000 0.00000 0.00000 0.00000 -3.04332 D47 1.13883 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0.00000 0.00001 0.00001 -2.18489 D66 0.92939 -0.00000 0.00000 0.00001 0.00001 0.92940 D67 -0.11974 -0.00000 0.00000 0.00001 0.00001 -0.11973 D68 2.99455 -0.00000 0.00000 0.00000 0.00000 2.99456 D69 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D70 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 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 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D74 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 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 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 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 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D86 3.13870 -0.00000 0.00000 0.00001 0.00001 3.13871 D87 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D88 -0.00188 0.00000 0.00000 0.00001 0.00001 -0.00187 D89 -3.11785 0.00000 0.00000 0.00009 0.00009 -3.11776 D90 0.02400 0.00000 0.00000 0.00009 0.00009 0.02409 D91 0.02268 0.00000 0.00000 0.00010 0.00010 0.02278 D92 -3.11865 0.00000 0.00000 0.00010 0.00010 -3.11855 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 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 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 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D101 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D102 0.00215 -0.00000 0.00000 0.00001 0.00001 0.00216 D103 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00029 D104 -3.13970 0.00000 0.00000 0.00001 0.00001 -3.13969 D105 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14132 D106 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 D107 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D109 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D111 3.13963 -0.00000 0.00000 -0.00001 -0.00001 3.13962 D112 -0.00113 -0.00000 0.00000 -0.00001 -0.00001 -0.00113 D113 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D114 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D120 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D122 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 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 0.000055 0.000004 NO Predicted change in Energy=-8.088316D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701793 2.561329 2 9 0 -3.564246 -1.135622 1.728440 3 9 0 -6.998804 -1.092803 -1.443540 4 8 0 -0.864744 0.296244 -1.249971 5 7 0 -2.135498 2.031960 0.742202 6 7 0 1.550919 -1.020049 0.227158 7 7 0 -1.833437 2.739967 -0.366299 8 7 0 -3.515220 3.729893 0.758996 9 7 0 8.659161 0.912045 -1.677946 10 6 0 -1.554876 -0.207067 -0.135188 11 6 0 -0.884133 -1.560272 0.255176 12 6 0 -1.433958 0.798786 1.032346 13 6 0 -3.029922 -0.450657 -0.476124 14 6 0 -0.801617 -2.504734 -0.945134 15 6 0 0.479662 -1.381934 0.865336 16 6 0 -3.962318 -0.898743 0.460018 17 6 0 -3.507814 -0.232481 -1.769783 18 6 0 2.650894 -0.965771 1.052956 19 6 0 -5.297009 -1.122062 0.166952 20 6 0 -4.838942 -0.442721 -2.115103 21 6 0 -3.139731 2.632624 1.396844 22 6 0 2.402112 -1.304639 2.359967 23 6 0 -5.712465 -0.884501 -1.134362 24 6 0 3.947689 -0.566704 0.488199 25 6 0 -2.690708 3.745935 -0.313084 26 6 0 5.110940 -0.519301 1.271010 27 6 0 4.033242 -0.222241 -0.868498 28 6 0 6.322958 -0.140047 0.719935 29 6 0 5.240403 0.158538 -1.431383 30 6 0 6.394689 0.201851 -0.638249 31 6 0 7.642995 0.593374 -1.211435 32 1 0 -1.525473 -2.012161 1.018108 33 1 0 -0.376765 1.029777 1.186539 34 1 0 -1.850117 0.392438 1.954127 35 1 0 -0.146603 -2.087179 -1.711221 36 1 0 -1.792591 -2.665262 -1.377381 37 1 0 -0.401467 -3.472680 -0.632626 38 1 0 -1.066336 1.250137 -1.305927 39 1 0 -2.801645 0.104983 -2.520021 40 1 0 -5.984066 -1.468802 0.929558 41 1 0 -5.197501 -0.270236 -3.123568 42 1 0 -3.552442 2.246676 2.318646 43 1 0 3.084735 -1.344381 3.196737 44 1 0 -2.712073 4.513905 -1.074223 45 1 0 5.076475 -0.781820 2.323102 46 1 0 3.134822 -0.257606 -1.474151 47 1 0 7.216302 -0.107273 1.334301 48 1 0 5.295549 0.423225 -2.481992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430790 0.000000 3 F 8.744294 4.675413 0.000000 4 O 4.596455 4.267140 6.292346 0.000000 5 N 5.057621 3.612140 6.180078 2.931941 0.000000 6 N 2.560016 5.332177 8.711734 3.122494 4.813492 7 N 5.914164 4.733267 6.521625 2.773269 1.349552 8 N 7.137829 4.961397 6.343888 4.780263 2.187897 9 N 9.346089 12.853329 15.787534 9.553383 11.119172 10 C 3.849740 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363440 2.390083 3.835002 12 C 3.655523 2.960508 6.377746 2.405311 1.448123 13 C 5.008352 2.369552 4.135248 2.417581 2.906492 14 C 3.917816 4.081003 6.375507 2.818225 5.020750 15 C 1.747025 4.142319 7.832111 3.016328 4.302197 16 C 5.222234 1.350359 3.589072 3.734571 3.464956 17 C 6.249100 3.613366 3.610209 2.745100 3.649796 18 C 2.535378 6.254046 9.968215 4.388150 5.656192 19 C 6.530112 2.332573 2.343213 4.864590 4.502657 20 C 7.395738 4.108258 2.353425 4.133857 4.647240 21 C 5.939499 3.806554 6.069517 4.199984 1.340835 22 C 1.710515 6.002068 10.143410 5.125117 5.860031 23 C 7.489789 3.587972 1.339273 4.990784 4.982160 24 C 3.975909 7.634856 11.128078 5.188971 6.619874 25 C 7.055664 5.362881 6.576550 4.014009 2.087965 26 C 4.698512 8.709072 12.423510 6.536762 7.700612 27 C 4.972797 8.080852 11.081273 4.940103 6.762332 28 C 6.072995 9.988245 13.529882 7.465516 8.732902 29 C 6.289767 9.443579 12.303016 6.109394 7.914424 30 C 6.761451 10.323296 13.479996 7.285773 8.832839 31 C 8.185783 11.714714 14.740399 8.513013 10.074977 32 H 2.767352 2.330126 6.071432 3.302950 4.099166 33 H 3.259204 3.891355 7.434653 2.590902 2.072425 34 H 3.393830 2.307409 6.345003 3.353574 2.058697 35 H 4.382708 4.941357 6.929149 2.531637 5.190597 36 H 4.786375 3.889047 5.438903 3.106068 5.164699 37 H 3.829436 4.586899 7.060188 3.847146 5.932797 38 H 5.193333 4.597693 6.379850 0.976566 2.439096 39 H 6.457770 4.491111 4.495514 2.324047 3.846959 40 H 6.933419 2.569971 2.608191 5.837224 5.205949 41 H 8.351466 5.192148 2.596884 4.754372 5.442440 42 H 5.845103 3.433427 6.097834 4.874723 2.130495 43 H 2.445364 6.812373 11.102848 6.169542 6.683955 44 H 7.990122 6.363825 7.067364 4.607838 3.129200 45 H 4.429056 8.668382 12.652932 7.016207 7.901212 46 H 4.904633 7.476965 10.168032 4.043950 6.158783 47 H 6.771540 10.836653 14.517469 8.493797 9.611611 48 H 7.113902 9.932457 12.430923 6.283566 8.258566 6 7 8 9 10 6 N 0.000000 7 N 5.093504 0.000000 8 N 6.964953 2.252696 0.000000 9 N 7.608515 10.731091 12.731634 0.000000 10 C 3.230820 2.969177 4.488002 10.390335 0.000000 11 C 2.494415 4.447411 5.929781 10.046082 1.559950 12 C 3.586918 2.425691 3.605241 10.451294 1.545799 13 C 4.669360 3.409358 4.386118 11.829454 1.533406 14 C 3.018772 5.376485 7.009870 10.085520 2.550037 15 C 1.298392 4.884405 6.488541 8.867627 2.553567 16 C 5.519486 4.295945 4.659781 12.928711 2.574581 17 C 5.495345 3.689004 4.700551 12.221033 2.546864 18 C 1.376529 5.987988 7.756071 6.861726 4.435743 19 C 6.848953 5.214974 5.202572 14.223780 3.864203 20 C 6.830068 4.713902 5.236734 13.572961 3.841964 21 C 6.059075 2.196953 1.323571 12.313756 3.594820 22 C 2.313956 6.459972 7.932493 7.769755 4.805020 23 C 7.391134 5.364098 5.450258 14.493677 4.329297 24 C 2.453195 6.714585 8.615630 5.392295 5.549429 25 C 6.402958 1.322769 1.352565 11.777661 4.116793 26 C 3.743544 7.843977 9.629561 4.830628 6.819676 27 C 2.828231 6.591267 8.674525 4.831245 5.636048 28 C 4.877457 8.717864 10.572025 3.509213 7.924392 29 C 4.213327 7.605090 9.706353 3.509482 6.927453 30 C 5.069919 8.614989 10.611582 2.590980 7.975956 31 C 6.464215 9.753198 11.756960 1.162659 9.295151 32 H 3.327774 4.959248 6.082550 10.933730 2.142270 33 H 2.972905 2.730924 4.162129 9.479825 2.159789 34 H 4.067505 3.300840 3.916569 11.131346 2.193584 35 H 2.788846 5.287301 7.161556 9.302576 2.828769 36 H 4.057134 5.499132 6.959136 11.051090 2.764467 37 H 3.250606 6.381101 7.969262 10.119954 3.498861 38 H 3.788684 1.921181 4.050942 9.738480 1.932031 39 H 5.268540 3.538232 4.939748 11.520005 2.709103 40 H 7.580946 6.051504 5.757666 15.062921 4.726878 41 H 7.571709 5.289687 5.822835 13.981942 4.712020 42 H 6.410157 3.226026 2.152633 12.918097 4.004051 43 H 3.358003 7.318848 8.674691 7.741331 5.824191 44 H 7.105727 2.102383 2.149514 11.943318 4.950602 45 H 4.108440 8.208699 9.829507 5.631448 7.095657 46 H 2.446328 5.907315 8.069086 5.650481 4.877360 47 H 5.844269 9.638287 11.411415 3.492060 8.893982 48 H 4.841982 7.788830 9.953276 3.492753 7.268636 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066683 0.000000 15 C 1.504672 2.906092 3.870913 2.485992 0.000000 16 C 3.155124 3.098673 1.395172 3.813619 4.486529 17 C 3.570321 3.635426 1.396258 3.628592 4.915797 18 C 3.672370 4.449730 5.905514 4.275582 2.218702 19 C 4.435458 4.400197 2.450309 4.832915 5.824535 20 C 4.744223 4.800176 2.441079 4.681957 6.168686 21 C 4.896071 2.530906 3.609251 6.110981 5.431316 22 C 3.910869 4.571915 6.187058 4.756869 2.436331 23 C 5.069543 5.082686 2.795985 5.174687 6.525999 24 C 4.938419 5.578779 7.044887 5.326003 3.582463 25 C 5.634045 3.474952 4.213435 6.560413 6.142879 26 C 6.168990 6.680568 8.326513 6.619031 4.728365 27 C 5.218577 5.877583 7.077741 5.347104 4.120558 28 C 7.360380 7.819766 9.434161 7.689198 5.975578 29 C 6.580937 7.143317 8.347570 6.620836 5.505691 30 C 7.542184 8.027137 9.448563 7.694583 6.305290 31 C 8.916336 9.352423 10.749039 8.998926 7.715449 32 H 1.094343 2.812472 2.633323 2.149631 2.107390 33 H 2.798788 1.093064 3.463434 4.149373 2.579339 34 H 2.762723 1.089948 2.829994 4.230683 3.124378 35 H 2.165248 4.184882 3.537965 1.091002 2.743761 36 H 2.170609 4.234977 2.692160 1.092994 3.440908 37 H 2.162976 4.699318 4.008228 1.093024 2.718730 38 H 3.220037 2.409644 2.727076 3.781442 3.745970 39 H 3.761867 3.869269 2.130343 3.645683 4.943535 40 H 5.145140 5.084880 3.426299 5.607620 6.464631 41 H 5.628966 5.707775 3.426356 5.390952 7.026907 42 H 5.086318 2.870353 3.919103 6.387111 5.615762 43 H 4.944826 5.449435 7.188719 5.797004 3.496177 44 H 6.481072 4.457951 5.010552 7.275150 6.979253 45 H 6.356977 6.822763 8.582482 6.942749 4.859620 46 H 4.565031 5.317164 6.247991 4.563442 3.713110 47 H 8.300166 8.702822 10.410603 8.673561 6.872191 48 H 7.043778 7.601176 8.608173 6.936160 6.136445 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640079 6.814342 0.000000 19 C 1.384615 2.782718 7.998662 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744977 4.286239 6.826276 4.501572 4.967780 22 C 6.654362 7.289141 1.372954 8.007441 8.555818 23 C 2.367543 2.385241 8.645041 1.386527 1.385664 24 C 7.917023 7.797096 1.469654 9.266934 9.165011 25 C 4.877265 4.314792 7.252513 5.542620 5.040538 26 C 9.117329 9.143938 2.509723 10.483686 10.510555 27 C 8.133363 7.594731 2.481071 9.430558 8.962047 28 C 10.316496 10.141564 3.778462 11.674493 11.520289 29 C 9.454381 8.763488 3.760528 10.734602 10.120385 30 C 10.473066 9.976401 4.270775 11.793935 11.348614 31 C 11.819622 11.195281 5.699077 13.125791 12.557422 32 H 2.736673 3.856070 4.305599 3.967522 4.822782 33 H 4.135603 4.487383 3.628605 5.466148 5.742831 34 H 2.891523 4.123832 4.787060 4.167585 5.117538 35 H 4.548224 3.839410 4.089526 5.566477 4.988527 36 H 3.347289 3.002398 5.342225 4.128847 3.842418 37 H 4.527547 4.630487 4.294494 5.489177 5.574009 38 H 4.015340 2.893809 4.928730 5.069053 4.213441 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650479 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400446 1.084121 42 H 3.676433 4.781575 7.099519 4.361387 5.342851 43 H 7.572925 8.328526 2.219766 8.915305 9.581926 44 H 5.763139 4.862632 7.956957 6.323491 5.493190 45 H 9.229547 9.525938 2.744185 10.600657 10.868677 46 H 7.383865 6.649259 2.668699 8.633440 8.001625 47 H 11.240656 11.165020 4.653937 12.608547 12.543517 48 H 9.803628 8.856432 4.628106 11.027561 10.178034 21 22 23 24 25 21 C 0.000000 22 C 6.865979 0.000000 23 C 5.039457 8.844954 0.000000 24 C 7.828976 2.537099 9.800626 0.000000 25 C 2.089243 7.654431 5.589852 7.956709 0.000000 26 C 8.833122 3.023298 11.093479 1.402923 9.031462 27 C 8.045718 3.775601 9.771800 1.402355 7.827286 28 C 9.883744 4.406701 12.200165 2.424385 9.869861 29 C 9.184042 4.956927 11.006429 2.425259 8.776248 30 C 10.047658 5.215312 12.165914 2.801316 9.757597 31 C 11.279576 6.619987 13.437200 4.229636 10.841175 32 H 4.931866 4.210356 4.841037 5.685565 6.023746 33 H 3.201145 3.814261 6.125417 4.662331 3.870492 34 H 2.644258 4.596328 5.107549 6.056687 4.134341 35 H 6.394953 4.866507 5.723462 4.890043 6.515557 36 H 6.130148 5.780536 4.312259 6.390239 6.560701 37 H 6.992252 4.638541 5.929343 5.349402 7.579653 38 H 3.676304 5.656482 5.115918 5.626744 3.139001 39 H 4.673875 7.271891 3.372240 7.419842 4.259039 40 H 5.013012 8.508877 2.162161 9.982401 6.291569 41 H 5.752838 9.428323 2.144633 9.837035 5.505676 42 H 1.081205 6.933272 5.137434 8.216910 3.149026 43 H 7.602642 1.080620 9.816345 2.947143 8.460845 44 H 3.135009 8.473724 6.176468 8.520926 1.081465 45 H 8.945526 2.725237 11.329864 2.165019 9.369054 46 H 7.481047 4.041485 8.875975 2.146418 7.163324 47 H 10.712533 5.065778 13.185271 3.407462 10.756855 48 H 9.543624 5.899327 11.167032 3.408624 8.917671 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806950 6.136971 8.074131 7.515918 8.388941 33 H 5.702778 5.023832 6.817073 6.258207 7.061721 34 H 7.053668 6.554309 8.282870 7.860781 8.644858 35 H 6.244494 4.653954 7.180325 5.843064 7.012805 36 H 7.699212 6.337796 8.754290 7.578903 8.706217 37 H 6.537041 5.503420 7.625861 6.756808 7.725927 38 H 6.923168 5.325875 7.787066 6.401741 7.563835 39 H 8.796059 7.039197 9.685852 8.115574 9.387386 40 H 11.140794 10.253457 12.380321 11.584946 12.588990 41 H 11.208850 9.502330 12.145388 10.582873 11.865014 42 H 9.154362 8.590462 10.284738 9.784537 10.576859 43 H 2.914565 4.322615 4.251006 5.322140 5.296579 44 H 9.593373 8.244554 10.320371 9.074066 10.085485 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146737 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381961 3.255962 0.000000 34 H 10.009013 2.600697 1.779371 0.000000 35 H 8.253059 3.058782 4.262089 4.741860 0.000000 36 H 9.983814 2.497251 4.715036 4.522365 1.776206 37 H 9.032230 2.474152 4.856139 4.871244 1.774243 38 H 8.734570 4.031691 2.595468 3.460912 3.485376 39 H 10.537619 4.316164 4.524806 4.583234 3.536803 40 H 13.947516 4.492452 6.144164 4.647955 6.436775 41 H 13.010781 5.802722 6.595950 6.117770 5.550458 42 H 11.854648 4.892616 3.584332 2.543419 6.828020 43 H 6.630581 5.142604 4.653978 5.377118 5.922952 44 H 11.073248 6.955243 4.764856 5.186556 7.110676 45 H 4.579426 6.841233 5.857601 7.035105 6.727576 46 H 4.595303 5.568498 4.589974 6.084839 3.764478 47 H 2.674648 8.952497 7.679152 9.101311 8.210213 48 H 2.674653 8.044137 6.782416 8.410746 6.042618 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982826 4.816678 0.000000 39 H 3.161973 4.703487 2.407633 0.000000 40 H 4.931728 6.133625 6.047651 4.950171 0.000000 41 H 4.514281 6.281910 4.762550 2.499037 4.299195 42 H 6.394124 7.165869 4.506810 5.344459 4.652648 43 H 6.815835 5.598864 6.651083 8.332554 9.348729 44 H 7.244156 8.325830 3.662556 4.640792 7.107310 45 H 8.026519 6.781217 7.418412 9.290158 11.169130 46 H 5.485032 4.852855 4.466690 6.038788 9.507835 47 H 9.749702 8.557170 8.798606 10.735926 13.276569 48 H 7.810291 7.145223 6.522307 8.103534 11.935164 41 42 43 44 45 41 H 0.000000 42 H 6.217617 0.000000 43 H 10.473562 7.597293 0.000000 44 H 5.767597 4.166306 9.282435 0.000000 45 H 11.639696 9.144945 2.246495 10.012393 0.000000 46 H 8.494019 8.085557 4.795913 7.557343 4.296970 47 H 13.190969 11.066881 4.697760 11.212890 2.451857 48 H 10.535493 10.230251 6.345084 9.101510 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760231 0.0623328 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4226106459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2714 1894. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000497 -0.000002879 -0.000001948 2 9 0.000000266 -0.000002258 -0.000000652 3 9 -0.000000005 0.000001170 -0.000000141 4 8 -0.000000288 0.000001308 0.000000622 5 7 0.000000107 -0.000001199 0.000002741 6 7 0.000000070 -0.000000144 -0.000001304 7 7 -0.000000238 0.000000255 0.000003516 8 7 -0.000000133 -0.000001055 0.000004907 9 7 -0.000000229 0.000002492 -0.000000092 10 6 0.000000042 0.000000113 0.000000012 11 6 0.000000128 -0.000000456 -0.000001534 12 6 0.000000075 -0.000001217 0.000001316 13 6 -0.000000019 0.000000339 -0.000000031 14 6 0.000000073 0.000000980 -0.000002666 15 6 0.000000135 -0.000001016 -0.000001573 16 6 -0.000000024 -0.000000823 -0.000000431 17 6 -0.000000244 0.000001745 0.000000317 18 6 0.000000140 -0.000001091 -0.000001303 19 6 0.000000274 -0.000000575 -0.000000305 20 6 -0.000000221 0.000002084 0.000000296 21 6 -0.000000057 -0.000001724 0.000003466 22 6 0.000000473 -0.000002558 -0.000001692 23 6 -0.000000292 0.000000893 -0.000000269 24 6 0.000000171 -0.000000295 -0.000001006 25 6 -0.000000396 0.000000178 0.000004749 26 6 0.000000217 -0.000001135 -0.000001140 27 6 -0.000000117 0.000001243 -0.000000795 28 6 0.000000130 -0.000000408 -0.000000829 29 6 -0.000000228 0.000001941 -0.000000482 30 6 -0.000000092 0.000001149 -0.000000604 31 6 -0.000000290 0.000001843 -0.000000155 32 1 0.000000279 -0.000001251 -0.000001999 33 1 0.000000086 -0.000001411 0.000001325 34 1 0.000000268 -0.000002365 0.000000776 35 1 -0.000000088 0.000001932 -0.000002264 36 1 0.000000009 0.000001445 -0.000002676 37 1 0.000000132 0.000000689 -0.000003793 38 1 -0.000000277 0.000001368 0.000001670 39 1 -0.000000330 0.000002677 0.000000618 40 1 0.000000181 -0.000001486 -0.000000778 41 1 -0.000000426 0.000003196 0.000000504 42 1 0.000000182 -0.000002934 0.000003142 43 1 0.000000518 -0.000003461 -0.000001867 44 1 -0.000000437 0.000001033 0.000005617 45 1 0.000000348 -0.000002303 -0.000001504 46 1 -0.000000184 0.000001853 -0.000000605 47 1 0.000000176 -0.000001044 -0.000001017 48 1 -0.000000360 0.000003159 -0.000000136 ------------------------------------------------------------------- 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 0.000000215 RMS 0.000000044 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 29 103 DE= 1.41D-11 DEPred=-8.09D-12 R=-1.74D+00 Trust test=-1.74D+00 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 Eigenvalues --- 0.00040 0.00200 0.00300 0.00371 0.00478 Eigenvalues --- 0.00564 0.00998 0.01249 0.01426 0.01525 Eigenvalues --- 0.01811 0.01928 0.01957 0.02059 0.02074 Eigenvalues --- 0.02137 0.02157 0.02164 0.02172 0.02200 Eigenvalues --- 0.02206 0.02209 0.02220 0.02240 0.02241 Eigenvalues --- 0.02256 0.02270 0.02278 0.02299 0.02489 Eigenvalues --- 0.02524 0.02809 0.02937 0.03922 0.04743 Eigenvalues --- 0.04882 0.04966 0.05522 0.05610 0.05698 Eigenvalues --- 0.05828 0.05931 0.06403 0.06795 0.07319 Eigenvalues --- 0.07558 0.08233 0.08850 0.09321 0.12306 Eigenvalues --- 0.13184 0.14666 0.15258 0.15782 0.15982 Eigenvalues --- 0.15998 0.16004 0.16011 0.16019 0.16031 Eigenvalues --- 0.16040 0.16138 0.16614 0.16860 0.17059 Eigenvalues --- 0.17987 0.18644 0.19651 0.20862 0.21947 Eigenvalues --- 0.22527 0.22802 0.23293 0.23680 0.24106 Eigenvalues --- 0.24412 0.24596 0.24890 0.24995 0.25071 Eigenvalues --- 0.25366 0.25878 0.25894 0.26781 0.27706 Eigenvalues --- 0.28082 0.28434 0.29324 0.30708 0.31918 Eigenvalues --- 0.32267 0.32802 0.34041 0.34454 0.34516 Eigenvalues --- 0.34562 0.34585 0.34809 0.35095 0.35379 Eigenvalues --- 0.35412 0.35458 0.35513 0.35553 0.35606 Eigenvalues --- 0.35689 0.35720 0.35925 0.36115 0.36282 Eigenvalues --- 0.37418 0.41240 0.42102 0.42773 0.42972 Eigenvalues --- 0.43218 0.44400 0.45292 0.46355 0.46411 Eigenvalues --- 0.46714 0.46904 0.47598 0.47722 0.48068 Eigenvalues --- 0.48866 0.49633 0.50568 0.52504 0.53368 Eigenvalues --- 0.53735 0.55274 0.56635 0.57812 0.61529 Eigenvalues --- 0.62533 0.66747 1.26831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.01182954D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20485 0.79515 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 -0.00000 0.00000 0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 0.00000 -0.00000 3.23241 R3 2.55181 0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 -0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 -0.00000 0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 0.00000 -0.00000 2.73656 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 0.00000 -0.00000 0.00000 2.45361 R11 2.60126 0.00000 0.00000 -0.00000 0.00000 2.60126 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50119 0.00000 0.00000 -0.00000 -0.00000 2.50119 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 2.06801 -0.00000 -0.00000 0.00000 -0.00000 2.06801 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 -0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 0.00000 -0.00000 2.61654 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 2.62016 0.00000 0.00000 -0.00000 0.00000 2.62016 R35 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61853 -0.00000 -0.00000 0.00000 -0.00000 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 -0.00000 0.00000 -0.00000 2.04207 R40 2.65114 0.00000 0.00000 -0.00000 0.00000 2.65114 R41 2.65007 0.00000 0.00000 -0.00000 0.00000 2.65007 R42 2.04367 0.00000 0.00000 -0.00000 0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 0.00000 0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69914 -0.00000 -0.00000 0.00000 -0.00000 2.69913 A1 1.56373 0.00000 0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 0.00000 0.00000 -0.00000 0.00000 2.09774 A4 1.91096 -0.00000 -0.00000 0.00000 -0.00000 1.91096 A5 2.27378 0.00000 -0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 -0.00000 -0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 0.00000 0.00000 -0.00000 0.00000 1.79351 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 1.90863 0.00000 0.00000 0.00000 0.00000 1.90864 A14 1.92468 0.00000 0.00000 -0.00000 0.00000 1.92468 A15 1.94170 0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 -0.00000 -0.00000 0.00000 -0.00000 1.92038 A19 1.90047 0.00000 0.00000 -0.00000 0.00000 1.90047 A20 1.87278 0.00000 -0.00000 0.00000 0.00000 1.87278 A21 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89321 -0.00000 0.00000 -0.00000 -0.00000 1.89321 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 -0.00000 -0.00000 0.00000 -0.00000 1.89622 A25 1.94583 -0.00000 -0.00000 0.00000 -0.00000 1.94583 A26 1.90580 0.00000 -0.00000 0.00000 -0.00000 1.90580 A27 2.14683 0.00000 0.00000 -0.00000 0.00000 2.14683 A28 2.10647 -0.00000 -0.00000 0.00000 -0.00000 2.10647 A29 2.02988 -0.00000 -0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A31 1.93063 -0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92005 -0.00000 -0.00000 0.00000 -0.00000 1.92005 A33 1.89954 0.00000 -0.00000 0.00000 0.00000 1.89954 A34 1.89642 0.00000 0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 0.00000 0.00000 -0.00000 0.00000 1.89118 A36 1.98258 -0.00000 -0.00000 0.00000 0.00000 1.98258 A37 2.10891 0.00000 -0.00000 0.00000 0.00000 2.10891 A38 2.19141 -0.00000 0.00000 -0.00000 -0.00000 2.19141 A39 2.08243 0.00000 0.00000 -0.00000 0.00000 2.08243 A40 2.04281 -0.00000 -0.00000 -0.00000 -0.00000 2.04281 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 2.05652 -0.00000 -0.00000 0.00000 -0.00000 2.05652 A44 2.09267 0.00000 0.00000 -0.00000 0.00000 2.09267 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A47 2.20524 -0.00000 -0.00000 -0.00000 -0.00000 2.20524 A48 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 A49 2.11054 0.00000 0.00000 -0.00000 0.00000 2.11054 A50 2.12402 -0.00000 -0.00000 0.00000 -0.00000 2.12402 A51 2.06654 0.00000 -0.00000 0.00000 0.00000 2.06654 A52 2.12154 0.00000 0.00000 -0.00000 0.00000 2.12154 A53 2.09510 -0.00000 -0.00000 -0.00000 -0.00000 2.09510 A54 1.92684 0.00000 0.00000 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A73 2.07364 -0.00000 0.00000 0.00000 0.00000 2.07364 A74 2.09917 0.00000 -0.00000 -0.00000 -0.00000 2.09917 A75 2.09104 -0.00000 -0.00000 -0.00000 -0.00000 2.09104 A76 2.09886 0.00000 0.00000 -0.00000 0.00000 2.09886 A77 2.09329 -0.00000 -0.00000 0.00000 -0.00000 2.09329 A78 2.09019 -0.00000 -0.00000 0.00000 -0.00000 2.09019 A79 2.10002 0.00000 0.00000 -0.00000 0.00000 2.10002 A80 2.09297 0.00000 0.00000 -0.00000 0.00000 2.09297 A81 2.09270 0.00000 0.00000 -0.00000 0.00000 2.09270 A82 2.09460 -0.00000 -0.00000 0.00000 -0.00000 2.09460 A83 2.09588 0.00000 0.00000 0.00000 0.00000 2.09588 A84 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00702 0.00000 0.00000 -0.00000 0.00000 0.00703 D2 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14060 -0.00000 0.00001 0.00000 0.00001 3.14061 D5 -2.81044 0.00000 -0.00000 0.00000 -0.00000 -2.81044 D6 -0.73040 -0.00000 -0.00000 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0.00000 -3.11721 D61 1.06342 -0.00000 0.00000 -0.00000 0.00000 1.06342 D62 -1.02534 -0.00000 0.00000 -0.00000 0.00000 -1.02534 D63 1.91818 -0.00000 -0.00001 -0.00001 -0.00002 1.91816 D64 -1.25072 -0.00000 -0.00000 -0.00001 -0.00001 -1.25073 D65 -2.18489 -0.00000 -0.00001 -0.00001 -0.00002 -2.18491 D66 0.92940 -0.00000 -0.00000 -0.00001 -0.00001 0.92938 D67 -0.11973 -0.00000 -0.00001 -0.00001 -0.00002 -0.11975 D68 2.99456 0.00000 -0.00000 -0.00001 -0.00001 2.99454 D69 -0.00176 -0.00000 -0.00000 0.00000 -0.00000 -0.00176 D70 3.14074 0.00000 -0.00000 0.00000 0.00000 3.14074 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 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D74 0.00842 -0.00000 0.00000 -0.00000 0.00000 0.00842 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 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 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 0.00033 0.00000 -0.00000 0.00000 -0.00000 0.00033 D86 3.13871 0.00000 -0.00001 0.00000 -0.00001 3.13870 D87 -3.14025 0.00000 0.00000 0.00000 0.00001 -3.14025 D88 -0.00187 -0.00000 -0.00000 0.00000 -0.00000 -0.00187 D89 -3.11776 -0.00000 -0.00007 0.00000 -0.00007 -3.11783 D90 0.02409 -0.00000 -0.00007 0.00000 -0.00007 0.02402 D91 0.02278 -0.00000 -0.00008 0.00000 -0.00007 0.02270 D92 -3.11855 -0.00000 -0.00008 0.00000 -0.00007 -3.11863 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 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D96 -3.14006 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 -0.00000 0.00000 0.00000 3.14041 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14096 0.00000 0.00000 -0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 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 0.000337 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.223924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701775 2.561321 2 9 0 -3.564248 -1.135646 1.728429 3 9 0 -6.998801 -1.092807 -1.443557 4 8 0 -0.864748 0.296268 -1.249961 5 7 0 -2.135514 2.031956 0.742228 6 7 0 1.550923 -1.020044 0.227148 7 7 0 -1.833455 2.739977 -0.366266 8 7 0 -3.515241 3.729885 0.759041 9 7 0 8.659184 0.911989 -1.677954 10 6 0 -1.554879 -0.207058 -0.135185 11 6 0 -0.884130 -1.560264 0.255165 12 6 0 -1.433968 0.798783 1.032360 13 6 0 -3.029924 -0.450652 -0.476126 14 6 0 -0.801610 -2.504715 -0.945154 15 6 0 0.479665 -1.381926 0.865326 16 6 0 -3.962320 -0.898754 0.460009 17 6 0 -3.507814 -0.232463 -1.769784 18 6 0 2.650896 -0.965761 1.052948 19 6 0 -5.297009 -1.122076 0.166938 20 6 0 -4.838941 -0.442705 -2.115108 21 6 0 -3.139748 2.632611 1.396877 22 6 0 2.402112 -1.304622 2.359960 23 6 0 -5.712463 -0.884502 -1.134374 24 6 0 3.947694 -0.566702 0.488191 25 6 0 -2.690729 3.745942 -0.313039 26 6 0 5.110926 -0.519218 1.271026 27 6 0 4.033270 -0.222331 -0.868527 28 6 0 6.322949 -0.139978 0.719951 29 6 0 5.240436 0.158433 -1.431413 30 6 0 6.394703 0.201824 -0.638256 31 6 0 7.643014 0.593331 -1.211443 32 1 0 -1.525468 -2.012163 1.018093 33 1 0 -0.376777 1.029778 1.186556 34 1 0 -1.850127 0.392423 1.954136 35 1 0 -0.146597 -2.087149 -1.711237 36 1 0 -1.792583 -2.665242 -1.377403 37 1 0 -0.401456 -3.472662 -0.632655 38 1 0 -1.066346 1.250160 -1.305908 39 1 0 -2.801646 0.105013 -2.520016 40 1 0 -5.984065 -1.468829 0.929538 41 1 0 -5.197500 -0.270210 -3.123572 42 1 0 -3.552458 2.246651 2.318674 43 1 0 3.084735 -1.344365 3.196731 44 1 0 -2.712097 4.513920 -1.074170 45 1 0 5.076442 -0.781657 2.323137 46 1 0 3.134864 -0.257756 -1.474198 47 1 0 7.216278 -0.107141 1.334334 48 1 0 5.295599 0.423047 -2.482039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430787 0.000000 3 F 8.744293 4.675413 0.000000 4 O 4.596445 4.267140 6.292346 0.000000 5 N 5.057602 3.612143 6.180078 2.931941 0.000000 6 N 2.560016 5.332184 8.711735 3.122499 4.813505 7 N 5.914145 4.733270 6.521625 2.773269 1.349552 8 N 7.137808 4.961402 6.343894 4.780265 2.187897 9 N 9.346088 12.853347 15.787547 9.553406 11.119222 10 C 3.849731 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390083 3.835002 12 C 3.655506 2.960510 6.377746 2.405311 1.448123 13 C 5.008347 2.369553 4.135248 2.417581 2.906493 14 C 3.917824 4.081000 6.375505 2.818226 5.020751 15 C 1.747025 4.142322 7.832112 3.016326 4.302197 16 C 5.222231 1.350359 3.589072 3.734571 3.464957 17 C 6.249096 3.613366 3.610208 2.745099 3.649795 18 C 2.535378 6.254051 9.968216 4.388150 5.656198 19 C 6.530111 2.332573 2.343213 4.864590 4.502658 20 C 7.395735 4.108258 2.353425 4.133856 4.647240 21 C 5.939480 3.806559 6.069521 4.199985 1.340835 22 C 1.710515 6.002069 10.143410 5.125110 5.860022 23 C 7.489787 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634865 11.128081 5.188978 6.619892 25 C 7.055644 5.362884 6.576553 4.014010 2.087965 26 C 4.698510 8.709067 12.423504 6.536748 7.700585 27 C 4.972799 8.080879 11.081290 4.940144 6.762414 28 C 6.072993 9.988245 13.529881 7.465511 8.732891 29 C 6.289768 9.443606 12.303035 6.109435 7.914508 30 C 6.761450 10.323310 13.480005 7.285790 8.832878 31 C 8.185782 11.714731 14.740410 8.513034 10.075022 32 H 2.767354 2.330125 6.071435 3.302950 4.099166 33 H 3.259183 3.891357 7.434653 2.590902 2.072425 34 H 3.393814 2.307412 6.345003 3.353573 2.058697 35 H 4.382714 4.941355 6.929146 2.531638 5.190598 36 H 4.786382 3.889042 5.438900 3.106069 5.164698 37 H 3.829450 4.586896 7.060187 3.847147 5.932797 38 H 5.193320 4.597694 6.379849 0.976566 2.439096 39 H 6.457765 4.491111 4.495514 2.324046 3.846957 40 H 6.933420 2.569971 2.608191 5.837224 5.205951 41 H 8.351463 5.192148 2.596884 4.754372 5.442439 42 H 5.845084 3.433433 6.097839 4.874724 2.130494 43 H 2.445364 6.812375 11.102849 6.169535 6.683945 44 H 7.990102 6.363829 7.067366 4.607840 3.129200 45 H 4.429052 8.668362 12.652916 7.016174 7.901139 46 H 4.904636 7.477005 10.168059 4.044023 6.158913 47 H 6.771538 10.836645 14.517462 8.493781 9.611573 48 H 7.113904 9.932495 12.430951 6.283627 8.258688 6 7 8 9 10 6 N 0.000000 7 N 5.093517 0.000000 8 N 6.964967 2.252696 0.000000 9 N 7.608517 10.731148 12.731697 0.000000 10 C 3.230827 2.969177 4.488004 10.390355 0.000000 11 C 2.494415 4.447411 5.929783 10.046085 1.559951 12 C 3.586931 2.425691 3.605241 10.451331 1.545800 13 C 4.669364 3.409358 4.386122 11.829472 1.533406 14 C 3.018766 5.376486 7.009872 10.085508 2.550037 15 C 1.298392 4.884405 6.488542 8.867629 2.553567 16 C 5.519491 4.295946 4.659786 12.928728 2.574581 17 C 5.495348 3.689003 4.700555 12.221049 2.546864 18 C 1.376529 5.987993 7.756076 6.861727 4.435745 19 C 6.848957 5.214975 5.202578 14.223795 3.864204 20 C 6.830069 4.713901 5.236738 13.572976 3.841964 21 C 6.059089 2.196953 1.323571 12.313810 3.594822 22 C 2.313956 6.459962 7.932482 7.769753 4.805016 23 C 7.391136 5.364097 5.450263 14.493691 4.329297 24 C 2.453197 6.714603 8.615650 5.392295 5.549437 25 C 6.402971 1.322769 1.352565 11.777725 4.116794 26 C 3.743545 7.843947 9.629526 4.830628 6.819665 27 C 2.828233 6.591357 8.674619 4.831245 5.636084 28 C 4.877458 8.717851 10.572008 3.509213 7.924389 29 C 4.213329 7.605185 9.706454 3.509482 6.927489 30 C 5.069921 8.615033 10.611628 2.590980 7.975972 31 C 6.464217 9.753249 11.757016 1.162659 9.295171 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972921 2.730924 4.162128 9.479867 2.159789 34 H 4.067517 3.300840 3.916569 11.131381 2.193584 35 H 2.788839 5.287303 7.161559 9.302565 2.828770 36 H 4.057129 5.499132 6.959138 11.051079 2.764467 37 H 3.250596 6.381102 7.969263 10.119931 3.498861 38 H 3.788692 1.921181 4.050943 9.738516 1.932031 39 H 5.268541 3.538229 4.939750 11.520021 2.709102 40 H 7.580950 6.051505 5.757672 15.062936 4.726879 41 H 7.571710 5.289684 5.822838 13.981955 4.712020 42 H 6.410169 3.226026 2.152633 12.918148 4.004052 43 H 3.358003 7.318837 8.674678 7.741328 5.824187 44 H 7.105739 2.102383 2.149514 11.943387 4.950604 45 H 4.108440 8.208621 9.829416 5.631448 7.095628 46 H 2.446330 5.907462 8.069234 5.650480 4.877419 47 H 5.844271 9.638246 11.411365 3.492060 8.893969 48 H 4.841984 7.788971 9.953426 3.492752 7.268687 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066682 0.000000 15 C 1.504671 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813617 4.486531 17 C 3.570322 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449736 5.905516 4.275580 2.218702 19 C 4.435458 4.400198 2.450309 4.832913 5.824536 20 C 4.744224 4.800176 2.441079 4.681956 6.168686 21 C 4.896072 2.530906 3.609254 6.110983 5.431317 22 C 3.910869 4.571908 6.187056 4.756872 2.436331 23 C 5.069544 5.082687 2.795985 5.174686 6.526000 24 C 4.938420 5.578795 7.044893 5.325998 3.582464 25 C 5.634046 3.474952 4.213437 6.560415 6.142879 26 C 6.168991 6.680548 8.326504 6.619043 4.728365 27 C 5.218580 5.877647 7.077769 5.347075 4.120560 28 C 7.360382 7.819759 9.434158 7.689206 5.975578 29 C 6.580940 7.143381 8.347599 6.620810 5.505693 30 C 7.542186 8.027167 9.448577 7.694574 6.305292 31 C 8.916339 9.352457 10.749055 8.998915 7.715451 32 H 1.094343 2.812471 2.633324 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149374 2.579340 34 H 2.762723 1.089948 2.829994 4.230683 3.124380 35 H 2.165248 4.184883 3.537964 1.091002 2.743760 36 H 2.170609 4.234977 2.692159 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718731 38 H 3.220037 2.409644 2.727075 3.781443 3.745968 39 H 3.761868 3.869268 2.130343 3.645684 4.943534 40 H 5.145141 5.084881 3.426299 5.607617 6.464633 41 H 5.628967 5.707774 3.426356 5.390952 7.026906 42 H 5.086319 2.870353 3.919106 6.387113 5.615763 43 H 4.944826 5.449427 7.188717 5.797007 3.496177 44 H 6.481073 4.457951 5.010554 7.275152 6.979253 45 H 6.356977 6.822707 8.582459 6.942777 4.859619 46 H 4.565034 5.317267 6.248037 4.563391 3.713113 47 H 8.300168 8.702795 10.410592 8.673578 6.872191 48 H 7.043782 7.601266 8.608215 6.936120 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640082 6.814342 0.000000 19 C 1.384615 2.782718 7.998665 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744981 4.286241 6.826282 4.501577 4.967783 22 C 6.654362 7.289138 1.372954 8.007442 8.555816 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917030 7.797100 1.469654 9.266940 9.165014 25 C 4.877268 4.314793 7.252518 5.542623 5.040539 26 C 9.117323 9.143929 2.509723 10.483680 10.510547 27 C 8.133389 7.594756 2.481071 9.430580 8.962068 28 C 10.316494 10.141560 3.778462 11.674492 11.520286 29 C 9.454408 8.763514 3.760529 10.734625 10.120407 30 C 10.473079 9.976413 4.270775 11.793947 11.348624 31 C 11.819638 11.195296 5.699077 13.125804 12.557435 32 H 2.736674 3.856072 4.305599 3.967524 4.822785 33 H 4.135604 4.487382 3.628612 5.466149 5.742831 34 H 2.891524 4.123831 4.787067 4.167586 5.117538 35 H 4.548222 3.839410 4.089523 5.566475 4.988526 36 H 3.347285 3.002398 5.342223 4.128843 3.842418 37 H 4.527545 4.630487 4.294492 5.489175 5.574009 38 H 4.015340 2.893807 4.928731 5.069052 4.213439 39 H 3.351904 1.084164 6.606273 3.866821 2.148143 40 H 2.152417 3.866103 8.650483 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400446 1.084121 42 H 3.676438 4.781578 7.099524 4.361393 5.342855 43 H 7.572925 8.328523 2.219766 8.915306 9.581924 44 H 5.763141 4.862633 7.956961 6.323494 5.493192 45 H 9.229527 9.525916 2.744184 10.600639 10.868658 46 H 7.383905 6.649300 2.668700 8.633473 8.001658 47 H 11.240647 11.165009 4.653936 12.608539 12.543507 48 H 9.803666 8.856472 4.628107 11.027594 10.178068 21 22 23 24 25 21 C 0.000000 22 C 6.865970 0.000000 23 C 5.039462 8.844953 0.000000 24 C 7.828994 2.537099 9.800630 0.000000 25 C 2.089243 7.654420 5.589855 7.956728 0.000000 26 C 8.833091 3.023295 11.093473 1.402923 9.031427 27 C 8.045803 3.775601 9.771820 1.402355 7.827383 28 C 9.883730 4.406698 12.200163 2.424385 9.869845 29 C 9.184131 4.956927 11.006450 2.425259 8.776352 30 C 10.047699 5.215311 12.165925 2.801316 9.757644 31 C 11.279626 6.619985 13.437213 4.229636 10.841233 32 H 4.931867 4.210356 4.841040 5.685565 6.023747 33 H 3.201144 3.814252 6.125417 4.662350 3.870492 34 H 2.644258 4.596324 5.107550 6.056702 4.134341 35 H 6.394956 4.866509 5.723460 4.890037 6.515559 36 H 6.130149 5.780539 4.312257 6.390234 6.560702 37 H 6.992253 4.638549 5.929342 5.349393 7.579654 38 H 3.676305 5.656474 5.115917 5.626755 3.139003 39 H 4.673876 7.271887 3.372240 7.419845 4.259039 40 H 5.013018 8.508880 2.162160 9.982407 6.291573 41 H 5.752840 9.428321 2.144633 9.837037 5.505676 42 H 1.081205 6.933263 5.137439 8.216927 3.149026 43 H 7.602632 1.080620 9.816345 2.947142 8.460833 44 H 3.135009 8.473713 6.176470 8.520945 1.081465 45 H 8.945444 2.725232 11.329847 2.165018 9.368966 46 H 7.481180 4.041487 8.876006 2.146418 7.163478 47 H 10.712490 5.065774 13.185263 3.407462 10.756806 48 H 9.543755 5.899327 11.167064 3.408624 8.917827 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136970 8.074132 7.515918 8.388942 33 H 5.702754 5.023908 6.817065 6.258281 7.061755 34 H 7.053651 6.554366 8.282864 7.860838 8.644886 35 H 6.244506 4.653923 7.180333 5.843036 7.012796 36 H 7.699223 6.337771 8.754297 7.578880 8.706209 37 H 6.537062 5.503370 7.625873 6.756760 7.725908 38 H 6.923148 5.325938 7.787058 6.401806 7.563863 39 H 8.796048 7.039222 9.685847 8.115602 9.387398 40 H 11.140790 10.253477 12.380321 11.584968 12.589002 41 H 11.208842 9.502349 12.145384 10.582894 11.865024 42 H 9.154333 8.590541 10.284725 9.784620 10.576898 43 H 2.914560 4.322616 4.251002 5.322139 5.296576 44 H 9.593337 8.244655 10.320353 9.074176 10.085534 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382000 3.255960 0.000000 34 H 10.009045 2.600695 1.779371 0.000000 35 H 8.253049 3.058782 4.262091 4.741861 0.000000 36 H 9.983804 2.497251 4.715036 4.522364 1.776206 37 H 9.032208 2.474152 4.856140 4.871244 1.774243 38 H 8.734603 4.031691 2.595468 3.460912 3.485378 39 H 10.537635 4.316166 4.524805 4.583233 3.536804 40 H 13.947530 4.492454 6.144166 4.647957 6.436772 41 H 13.010793 5.802725 6.595949 6.117769 5.550457 42 H 11.854694 4.892617 3.584330 2.543418 6.828022 43 H 6.630578 5.142604 4.653968 5.377113 5.922954 44 H 11.073309 6.955244 4.764856 5.186555 7.110679 45 H 4.579426 6.841235 5.857534 7.035054 6.727602 46 H 4.595302 5.568496 4.590095 6.084927 3.764420 47 H 2.674648 8.952499 7.679121 9.101287 8.210230 48 H 2.674653 8.044136 6.782519 8.410826 6.042576 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982826 4.816678 0.000000 39 H 3.161975 4.703488 2.407631 0.000000 40 H 4.931724 6.133622 6.047651 4.950171 0.000000 41 H 4.514282 6.281911 4.762548 2.499037 4.299195 42 H 6.394125 7.165870 4.506811 5.344460 4.652655 43 H 6.815838 5.598872 6.651074 8.332549 9.348732 44 H 7.244158 8.325832 3.662558 4.640792 7.107313 45 H 8.026543 6.781267 7.418362 9.290134 11.169115 46 H 5.484988 4.852769 4.466799 6.038832 9.507866 47 H 9.749717 8.557199 8.798580 10.735913 13.276563 48 H 7.810255 7.145152 6.522403 8.103577 11.935195 41 42 43 44 45 41 H 0.000000 42 H 6.217620 0.000000 43 H 10.473559 7.597283 0.000000 44 H 5.767597 4.166306 9.282422 0.000000 45 H 11.639678 9.144866 2.246487 10.012300 0.000000 46 H 8.494050 8.085679 4.795915 7.557504 4.296970 47 H 13.190959 11.066840 4.697754 11.212838 2.451857 48 H 10.535525 10.230371 6.345084 9.101678 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760236 0.0623325 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4217269862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2906 1149. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000473 -0.000002890 -0.000001970 2 9 0.000000296 -0.000002226 -0.000000728 3 9 -0.000000131 0.000001155 -0.000000182 4 8 -0.000000200 0.000001347 0.000000561 5 7 0.000000063 -0.000001082 0.000002706 6 7 0.000000123 -0.000000178 -0.000001238 7 7 -0.000000272 0.000000262 0.000003523 8 7 -0.000000128 -0.000001047 0.000004750 9 7 -0.000000286 0.000002486 -0.000000037 10 6 -0.000000008 -0.000000005 0.000000100 11 6 0.000000098 -0.000000353 -0.000001536 12 6 0.000000063 -0.000001262 0.000001235 13 6 -0.000000043 0.000000328 -0.000000016 14 6 0.000000036 0.000000992 -0.000002631 15 6 0.000000167 -0.000000987 -0.000001543 16 6 0.000000108 -0.000000829 -0.000000332 17 6 -0.000000222 0.000001759 0.000000328 18 6 0.000000191 -0.000001052 -0.000001358 19 6 0.000000121 -0.000000561 -0.000000438 20 6 -0.000000281 0.000002065 0.000000272 21 6 0.000000025 -0.000001832 0.000003518 22 6 0.000000423 -0.000002556 -0.000001705 23 6 -0.000000088 0.000000904 -0.000000148 24 6 0.000000094 -0.000000323 -0.000001058 25 6 -0.000000358 0.000000169 0.000004802 26 6 0.000000229 -0.000001133 -0.000001197 27 6 -0.000000109 0.000001253 -0.000000707 28 6 0.000000107 -0.000000439 -0.000000905 29 6 -0.000000207 0.000001977 -0.000000433 30 6 -0.000000091 0.000001137 -0.000000525 31 6 -0.000000225 0.000001862 -0.000000253 32 1 0.000000276 -0.000001279 -0.000001994 33 1 0.000000079 -0.000001398 0.000001331 34 1 0.000000240 -0.000002378 0.000000815 35 1 -0.000000086 0.000001930 -0.000002272 36 1 -0.000000012 0.000001433 -0.000002690 37 1 0.000000143 0.000000676 -0.000003803 38 1 -0.000000263 0.000001410 0.000001659 39 1 -0.000000353 0.000002663 0.000000608 40 1 0.000000215 -0.000001482 -0.000000753 41 1 -0.000000411 0.000003197 0.000000508 42 1 0.000000152 -0.000002921 0.000003194 43 1 0.000000500 -0.000003466 -0.000001850 44 1 -0.000000448 0.000001014 0.000005634 45 1 0.000000398 -0.000002333 -0.000001483 46 1 -0.000000198 0.000001881 -0.000000613 47 1 0.000000174 -0.000001069 -0.000001008 48 1 -0.000000374 0.000003181 -0.000000140 ------------------------------------------------------------------- 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 0.000000081 RMS 0.000000022 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 30 104 DE= 1.64D-11 DEPred=-3.22D-11 R=-5.08D-01 Trust test=-5.08D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 Eigenvalues --- 0.00040 0.00197 0.00263 0.00388 0.00456 Eigenvalues --- 0.00563 0.00992 0.01252 0.01427 0.01523 Eigenvalues --- 0.01813 0.01933 0.01976 0.02063 0.02074 Eigenvalues --- 0.02137 0.02155 0.02164 0.02175 0.02203 Eigenvalues --- 0.02206 0.02215 0.02223 0.02240 0.02242 Eigenvalues --- 0.02257 0.02270 0.02278 0.02300 0.02488 Eigenvalues --- 0.02524 0.02802 0.02937 0.03926 0.04773 Eigenvalues --- 0.04877 0.04961 0.05537 0.05606 0.05698 Eigenvalues --- 0.05877 0.05930 0.06420 0.06790 0.07279 Eigenvalues --- 0.07545 0.08197 0.08892 0.09334 0.12259 Eigenvalues --- 0.13457 0.14155 0.15302 0.15909 0.15983 Eigenvalues --- 0.15998 0.16004 0.16011 0.16018 0.16032 Eigenvalues --- 0.16044 0.16136 0.16638 0.16872 0.17202 Eigenvalues --- 0.18021 0.18644 0.19672 0.21126 0.21943 Eigenvalues --- 0.22532 0.22776 0.23314 0.23697 0.24220 Eigenvalues --- 0.24406 0.24595 0.24864 0.24993 0.25074 Eigenvalues --- 0.25348 0.25904 0.25952 0.26831 0.27863 Eigenvalues --- 0.28295 0.28732 0.29393 0.30723 0.31939 Eigenvalues --- 0.32370 0.32732 0.33804 0.34454 0.34509 Eigenvalues --- 0.34563 0.34608 0.34794 0.35153 0.35375 Eigenvalues --- 0.35412 0.35462 0.35521 0.35526 0.35602 Eigenvalues --- 0.35693 0.35709 0.36009 0.36112 0.36198 Eigenvalues --- 0.37367 0.41272 0.42120 0.42749 0.43037 Eigenvalues --- 0.43219 0.44293 0.45368 0.46368 0.46456 Eigenvalues --- 0.46910 0.46937 0.47592 0.47729 0.48108 Eigenvalues --- 0.48907 0.49717 0.50777 0.52417 0.53389 Eigenvalues --- 0.53522 0.55377 0.56723 0.57552 0.61414 Eigenvalues --- 0.62651 0.66332 1.26884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.00727696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61558 0.38442 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 0.00000 0.00000 -0.00000 0.00000 2.65394 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 -0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 -0.00000 0.00000 -0.00000 2.60126 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 0.00000 -0.00000 -0.00000 2.61654 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 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.020374D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701794 2.561321 2 9 0 -3.564247 -1.135633 1.728436 3 9 0 -6.998806 -1.092801 -1.443543 4 8 0 -0.864748 0.296253 -1.249969 5 7 0 -2.135501 2.031957 0.742214 6 7 0 1.550920 -1.020048 0.227152 7 7 0 -1.833443 2.739969 -0.366285 8 7 0 -3.515221 3.729893 0.759021 9 7 0 8.659170 0.912026 -1.677945 10 6 0 -1.554878 -0.207064 -0.135188 11 6 0 -0.884133 -1.560271 0.255168 12 6 0 -1.433960 0.798782 1.032351 13 6 0 -3.029924 -0.450655 -0.476124 14 6 0 -0.801615 -2.504726 -0.945147 15 6 0 0.479662 -1.381934 0.865328 16 6 0 -3.962320 -0.898747 0.460015 17 6 0 -3.507816 -0.232473 -1.769783 18 6 0 2.650894 -0.965769 1.052951 19 6 0 -5.297010 -1.122066 0.166948 20 6 0 -4.838944 -0.442712 -2.115103 21 6 0 -3.139731 2.632620 1.396862 22 6 0 2.402111 -1.304638 2.359961 23 6 0 -5.712466 -0.884499 -1.134365 24 6 0 3.947690 -0.566703 0.488195 25 6 0 -2.690713 3.745939 -0.313062 26 6 0 5.110929 -0.519250 1.271021 27 6 0 4.033257 -0.222293 -0.868514 28 6 0 6.322949 -0.140001 0.719948 29 6 0 5.240420 0.158481 -1.431398 30 6 0 6.394694 0.201842 -0.638250 31 6 0 7.643002 0.593360 -1.211435 32 1 0 -1.525472 -2.012165 1.018097 33 1 0 -0.376767 1.029774 1.186544 34 1 0 -1.850119 0.392430 1.954130 35 1 0 -0.146600 -2.087166 -1.711232 36 1 0 -1.792588 -2.665252 -1.377397 37 1 0 -0.401464 -3.472673 -0.632644 38 1 0 -1.066342 1.250145 -1.305921 39 1 0 -2.801648 0.104996 -2.520019 40 1 0 -5.984066 -1.468811 0.929551 41 1 0 -5.197504 -0.270222 -3.123568 42 1 0 -3.552439 2.246668 2.318664 43 1 0 3.084734 -1.344384 3.196731 44 1 0 -2.712079 4.513912 -1.074197 45 1 0 5.076453 -0.781722 2.323125 46 1 0 3.134845 -0.257695 -1.474177 47 1 0 7.216284 -0.107188 1.334324 48 1 0 5.295576 0.423126 -2.482017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430788 0.000000 3 F 8.744292 4.675412 0.000000 4 O 4.596453 4.267140 6.292346 0.000000 5 N 5.057614 3.612142 6.180079 2.931941 0.000000 6 N 2.560016 5.332180 8.711735 3.122497 4.813494 7 N 5.914158 4.733268 6.521625 2.773268 1.349552 8 N 7.137821 4.961402 6.343897 4.780265 2.187897 9 N 9.346089 12.853336 15.787542 9.553394 11.119188 10 C 3.849737 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087693 6.363440 2.390083 3.835002 12 C 3.655517 2.960510 6.377747 2.405311 1.448123 13 C 5.008350 2.369553 4.135248 2.417581 2.906494 14 C 3.917819 4.081004 6.375508 2.818224 5.020751 15 C 1.747024 4.142320 7.832112 3.016328 4.302196 16 C 5.222232 1.350359 3.589072 3.734571 3.464958 17 C 6.249098 3.613366 3.610208 2.745099 3.649797 18 C 2.535378 6.254047 9.968215 4.388152 5.656191 19 C 6.530111 2.332573 2.343213 4.864590 4.502659 20 C 7.395736 4.108258 2.353425 4.133856 4.647242 21 C 5.939491 3.806559 6.069525 4.199986 1.340835 22 C 1.710515 6.002067 10.143410 5.125116 5.860025 23 C 7.489787 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634859 11.128080 5.188975 6.619877 25 C 7.055657 5.362883 6.576554 4.014010 2.087965 26 C 4.698511 8.709066 12.423506 6.536754 7.700587 27 C 4.972798 8.080866 11.081284 4.940126 6.762371 28 C 6.072994 9.988242 13.529881 7.465512 8.732885 29 C 6.289768 9.443592 12.303028 6.109416 7.914462 30 C 6.761451 10.323301 13.480002 7.285782 8.832850 31 C 8.185782 11.714721 14.740405 8.513023 10.074990 32 H 2.767353 2.330127 6.071432 3.302950 4.099167 33 H 3.259197 3.891357 7.434654 2.590902 2.072425 34 H 3.393824 2.307412 6.345004 3.353574 2.058697 35 H 4.382709 4.941359 6.929152 2.531637 5.190597 36 H 4.786378 3.889049 5.438904 3.106065 5.164699 37 H 3.829441 4.586900 7.060188 3.847146 5.932797 38 H 5.193331 4.597693 6.379848 0.976566 2.439096 39 H 6.457768 4.491111 4.495514 2.324046 3.846959 40 H 6.933418 2.569971 2.608191 5.837224 5.205951 41 H 8.351465 5.192148 2.596884 4.754371 5.442441 42 H 5.845094 3.433433 6.097844 4.874725 2.130494 43 H 2.445364 6.812372 11.102848 6.169542 6.683951 44 H 7.990115 6.363827 7.067367 4.607839 3.129200 45 H 4.429054 8.668367 12.652922 7.016188 7.901161 46 H 4.904634 7.476987 10.168049 4.043992 6.158851 47 H 6.771539 10.836645 14.517464 8.493787 9.611578 48 H 7.113903 9.932477 12.430940 6.283600 8.258626 6 7 8 9 10 6 N 0.000000 7 N 5.093507 0.000000 8 N 6.964956 2.252696 0.000000 9 N 7.608516 10.731111 12.731652 0.000000 10 C 3.230822 2.969177 4.488005 10.390343 0.000000 11 C 2.494415 4.447410 5.929783 10.046084 1.559950 12 C 3.586920 2.425691 3.605241 10.451306 1.545800 13 C 4.669362 3.409357 4.386123 11.829463 1.533406 14 C 3.018770 5.376484 7.009873 10.085516 2.550037 15 C 1.298392 4.884405 6.488541 8.867628 2.553567 16 C 5.519488 4.295945 4.659787 12.928719 2.574581 17 C 5.495347 3.689003 4.700558 12.221042 2.546864 18 C 1.376529 5.987988 7.756069 6.861727 4.435744 19 C 6.848955 5.214974 5.202579 14.223787 3.864204 20 C 6.830069 4.713901 5.236742 13.572969 3.841964 21 C 6.059077 2.196953 1.323571 12.313770 3.594822 22 C 2.313956 6.459968 7.932486 7.769754 4.805018 23 C 7.391135 5.364097 5.450266 14.493685 4.329297 24 C 2.453196 6.714589 8.615632 5.392295 5.549432 25 C 6.402961 1.322769 1.352565 11.777682 4.116794 26 C 3.743545 7.843952 9.629529 4.830628 6.819668 27 C 2.828232 6.591312 8.674569 4.831245 5.636067 28 C 4.877458 8.717847 10.572001 3.509213 7.924387 29 C 4.213328 7.605135 9.706398 3.509482 6.927471 30 C 5.069920 8.615004 10.611594 2.590980 7.975962 31 C 6.464216 9.753216 11.756976 1.162659 9.295159 32 H 3.327774 4.959248 6.082553 10.933731 2.142270 33 H 2.972907 2.730925 4.162128 9.479837 2.159789 34 H 4.067506 3.300840 3.916569 11.131356 2.193584 35 H 2.788843 5.287301 7.161559 9.302572 2.828770 36 H 4.057132 5.499130 6.959139 11.051085 2.764466 37 H 3.250604 6.381100 7.969264 10.119947 3.498861 38 H 3.788688 1.921181 4.050943 9.738496 1.932031 39 H 5.268541 3.538230 4.939753 11.520014 2.709102 40 H 7.580948 6.051504 5.757673 15.062928 4.726879 41 H 7.571710 5.289685 5.822842 13.981951 4.712020 42 H 6.410158 3.226026 2.152633 12.918109 4.004053 43 H 3.358003 7.318845 8.674683 7.741330 5.824190 44 H 7.105729 2.102383 2.149514 11.943341 4.950603 45 H 4.108440 8.208648 9.829443 5.631448 7.095638 46 H 2.446329 5.907394 8.069164 5.650480 4.877393 47 H 5.844270 9.638254 11.411370 3.492060 8.893971 48 H 4.841983 7.788902 9.953350 3.492752 7.268663 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066684 0.000000 15 C 1.504672 2.906092 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813621 4.486530 17 C 3.570321 3.635426 1.396258 3.628593 4.915797 18 C 3.672370 4.449729 5.905514 4.275582 2.218702 19 C 4.435459 4.400198 2.450309 4.832917 5.824535 20 C 4.744224 4.800177 2.441080 4.681958 6.168686 21 C 4.896073 2.530906 3.609256 6.110984 5.431315 22 C 3.910870 4.571910 6.187057 4.756870 2.436332 23 C 5.069544 5.082687 2.795985 5.174689 6.526000 24 C 4.938420 5.578782 7.044890 5.326002 3.582464 25 C 5.634046 3.474952 4.213437 6.560414 6.142879 26 C 6.168991 6.680550 8.326507 6.619040 4.728366 27 C 5.218579 5.877613 7.077757 5.347089 4.120559 28 C 7.360382 7.819754 9.434158 7.689206 5.975578 29 C 6.580939 7.143346 8.347586 6.620823 5.505692 30 C 7.542185 8.027146 9.448570 7.694580 6.305291 31 C 8.916338 9.352433 10.749047 8.998922 7.715450 32 H 1.094343 2.812473 2.633323 2.149632 2.107390 33 H 2.798787 1.093064 3.463434 4.149372 2.579338 34 H 2.762723 1.089948 2.829994 4.230683 3.124377 35 H 2.165248 4.184882 3.537967 1.091002 2.743760 36 H 2.170609 4.234977 2.692161 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781441 3.745971 39 H 3.761867 3.869269 2.130343 3.645683 4.943534 40 H 5.145142 5.084881 3.426299 5.607622 6.464632 41 H 5.628966 5.707775 3.426356 5.390952 7.026907 42 H 5.086320 2.870353 3.919109 6.387115 5.615761 43 H 4.944826 5.449431 7.188718 5.797005 3.496177 44 H 6.481072 4.457951 5.010553 7.275150 6.979253 45 H 6.356977 6.822724 8.582467 6.942768 4.859620 46 H 4.565033 5.317218 6.248018 4.563413 3.713111 47 H 8.300168 8.702798 10.410594 8.673574 6.872191 48 H 7.043780 7.601220 8.608196 6.936139 6.136447 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640079 6.814342 0.000000 19 C 1.384615 2.782718 7.998663 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744983 4.286244 6.826274 4.501579 4.967786 22 C 6.654361 7.289140 1.372954 8.007441 8.555817 23 C 2.367544 2.385241 8.645041 1.386527 1.385664 24 C 7.917026 7.797099 1.469654 9.266936 9.165014 25 C 4.877268 4.314794 7.252512 5.542623 5.040541 26 C 9.117324 9.143933 2.509723 10.483681 10.510551 27 C 8.133377 7.594746 2.481071 9.430570 8.962060 28 C 10.316492 10.141561 3.778462 11.674490 11.520287 29 C 9.454395 8.763503 3.760529 10.734614 10.120399 30 C 10.473071 9.976408 4.270775 11.793941 11.348620 31 C 11.819629 11.195289 5.699077 13.125797 12.557430 32 H 2.736673 3.856069 4.305600 3.967522 4.822782 33 H 4.135604 4.487382 3.628604 5.466149 5.742831 34 H 2.891524 4.123832 4.787059 4.167587 5.117538 35 H 4.548227 3.839413 4.089524 5.566480 4.988530 36 H 3.347291 3.002397 5.342224 4.128849 3.842418 37 H 4.527548 4.630487 4.294495 5.489178 5.574009 38 H 4.015340 2.893807 4.928732 5.069052 4.213439 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650480 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676440 4.781582 7.099515 4.361396 5.342860 43 H 7.572924 8.328525 2.219766 8.915304 9.581925 44 H 5.763141 4.862633 7.956956 6.323493 5.493193 45 H 9.229533 9.525925 2.744185 10.600645 10.868666 46 H 7.383888 6.649283 2.668699 8.633459 8.001646 47 H 11.240648 11.165013 4.653937 12.608540 12.543511 48 H 9.803649 8.856455 4.628107 11.027580 10.178055 21 22 23 24 25 21 C 0.000000 22 C 6.865972 0.000000 23 C 5.039465 8.844953 0.000000 24 C 7.828977 2.537099 9.800628 0.000000 25 C 2.089243 7.654425 5.589855 7.956712 0.000000 26 C 8.833092 3.023297 11.093474 1.402923 9.031432 27 C 8.045757 3.775601 9.771812 1.402355 7.827333 28 C 9.883722 4.406699 12.200163 2.424385 9.869839 29 C 9.184081 4.956927 11.006441 2.425259 8.776297 30 C 10.047668 5.215312 12.165920 2.801316 9.757612 31 C 11.279589 6.619986 13.437207 4.229636 10.841194 32 H 4.931869 4.210356 4.841038 5.685566 6.023747 33 H 3.201144 3.814256 6.125418 4.662334 3.870492 34 H 2.644258 4.596324 5.107551 6.056689 4.134341 35 H 6.394956 4.866507 5.723465 4.890040 6.515558 36 H 6.130152 5.780538 4.312260 6.390237 6.560701 37 H 6.992254 4.638545 5.929343 5.349401 7.579654 38 H 3.676305 5.656481 5.115917 5.626749 3.139002 39 H 4.673879 7.271890 3.372240 7.419844 4.259041 40 H 5.013020 8.508877 2.162160 9.982403 6.291572 41 H 5.752844 9.428322 2.144633 9.837038 5.505679 42 H 1.081205 6.933263 5.137444 8.216909 3.149026 43 H 7.602635 1.080620 9.816345 2.947143 8.460840 44 H 3.135009 8.473719 6.176470 8.520930 1.081465 45 H 8.945467 2.725234 11.329853 2.165019 9.368994 46 H 7.481116 4.041486 8.875994 2.146418 7.163407 47 H 10.712493 5.065776 13.185266 3.407462 10.756814 48 H 9.543687 5.899327 11.167052 3.408624 8.917749 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136971 8.074132 7.515918 8.388942 33 H 5.702755 5.023867 6.817058 6.258239 7.061730 34 H 7.053650 6.554335 8.282857 7.860806 8.644865 35 H 6.244502 4.653937 7.180331 5.843049 7.012801 36 H 7.699220 6.337782 8.754296 7.578891 8.706214 37 H 6.537059 5.503395 7.625874 6.756785 7.725922 38 H 6.923155 5.325909 7.787058 6.401775 7.563848 39 H 8.796053 7.039212 9.685850 8.115591 9.387393 40 H 11.140790 10.253468 12.380319 11.584958 12.588995 41 H 11.208846 9.502342 12.145387 10.582887 11.865021 42 H 9.154332 8.590497 10.284715 9.784572 10.576867 43 H 2.914562 4.322616 4.251004 5.322139 5.296577 44 H 9.593343 8.244604 10.320349 9.074118 10.085501 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381972 3.255962 0.000000 34 H 10.009022 2.600698 1.779371 0.000000 35 H 8.253055 3.058782 4.262087 4.741861 0.000000 36 H 9.983810 2.497252 4.715035 4.522366 1.776206 37 H 9.032224 2.474152 4.856139 4.871244 1.774243 38 H 8.734585 4.031691 2.595469 3.460912 3.485376 39 H 10.537628 4.316163 4.524806 4.583234 3.536805 40 H 13.947522 4.492453 6.144166 4.647957 6.436778 41 H 13.010789 5.802722 6.595950 6.117770 5.550460 42 H 11.854658 4.892619 3.584330 2.543419 6.828024 43 H 6.630580 5.142604 4.653974 5.377114 5.922951 44 H 11.073269 6.955244 4.764856 5.186556 7.110677 45 H 4.579426 6.841235 5.857554 7.035068 6.727592 46 H 4.595303 5.568497 4.590036 6.084884 3.764445 47 H 2.674648 8.952499 7.679124 9.101288 8.210225 48 H 2.674653 8.044137 6.782465 8.410784 6.042595 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982823 4.816677 0.000000 39 H 3.161971 4.703486 2.407631 0.000000 40 H 4.931731 6.133626 6.047650 4.950171 0.000000 41 H 4.514281 6.281910 4.762547 2.499037 4.299195 42 H 6.394129 7.165872 4.506811 5.344464 4.652658 43 H 6.815836 5.598867 6.651083 8.332553 9.348729 44 H 7.244156 8.325831 3.662556 4.640794 7.107312 45 H 8.026535 6.781251 7.418382 9.290144 11.169119 46 H 5.485007 4.852809 4.466751 6.038814 9.507853 47 H 9.749713 8.557193 8.798588 10.735919 13.276563 48 H 7.810271 7.145187 6.522359 8.103560 11.935181 41 42 43 44 45 41 H 0.000000 42 H 6.217625 0.000000 43 H 10.473561 7.597284 0.000000 44 H 5.767599 4.166306 9.282431 0.000000 45 H 11.639686 9.144886 2.246491 10.012331 0.000000 46 H 8.494039 8.085619 4.795914 7.557430 4.296970 47 H 13.190964 11.066840 4.697757 11.212847 2.451857 48 H 10.535514 10.230308 6.345084 9.101595 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760232 0.0623326 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4221343788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3539. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3390 1500. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3539. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2805 2540. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000458 -0.000002896 -0.000001887 2 9 0.000000316 -0.000002238 -0.000000695 3 9 -0.000000128 0.000001158 -0.000000187 4 8 -0.000000192 0.000001338 0.000000575 5 7 -0.000000111 -0.000000990 0.000002770 6 7 0.000000105 -0.000000198 -0.000001258 7 7 -0.000000178 0.000000294 0.000003436 8 7 -0.000000132 -0.000001196 0.000004880 9 7 -0.000000354 0.000002446 -0.000000006 10 6 -0.000000013 0.000000043 0.000000052 11 6 0.000000138 -0.000000383 -0.000001555 12 6 0.000000106 -0.000001319 0.000001196 13 6 -0.000000033 0.000000318 0.000000039 14 6 0.000000032 0.000001009 -0.000002637 15 6 0.000000236 -0.000000952 -0.000001570 16 6 0.000000127 -0.000000798 -0.000000409 17 6 -0.000000228 0.000001770 0.000000322 18 6 0.000000209 -0.000001022 -0.000001387 19 6 0.000000085 -0.000000570 -0.000000461 20 6 -0.000000256 0.000002074 0.000000255 21 6 -0.000000024 -0.000001795 0.000003545 22 6 0.000000405 -0.000002551 -0.000001731 23 6 -0.000000106 0.000000878 -0.000000097 24 6 0.000000105 -0.000000310 -0.000001085 25 6 -0.000000316 0.000000178 0.000004754 26 6 0.000000114 -0.000001134 -0.000001195 27 6 -0.000000124 0.000001212 -0.000000626 28 6 0.000000085 -0.000000446 -0.000000760 29 6 -0.000000361 0.000001939 -0.000000515 30 6 -0.000000211 0.000001097 -0.000000493 31 6 0.000000103 0.000001977 -0.000000405 32 1 0.000000271 -0.000001290 -0.000001977 33 1 0.000000097 -0.000001401 0.000001337 34 1 0.000000233 -0.000002372 0.000000805 35 1 -0.000000101 0.000001920 -0.000002252 36 1 -0.000000012 0.000001429 -0.000002691 37 1 0.000000143 0.000000676 -0.000003804 38 1 -0.000000273 0.000001394 0.000001697 39 1 -0.000000358 0.000002676 0.000000611 40 1 0.000000227 -0.000001486 -0.000000753 41 1 -0.000000413 0.000003201 0.000000509 42 1 0.000000176 -0.000002904 0.000003129 43 1 0.000000519 -0.000003464 -0.000001847 44 1 -0.000000445 0.000001024 0.000005627 45 1 0.000000368 -0.000002304 -0.000001482 46 1 -0.000000167 0.000001854 -0.000000623 47 1 0.000000220 -0.000001034 -0.000000996 48 1 -0.000000342 0.000003150 -0.000000157 ------------------------------------------------------------------- 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 0.000000288 RMS 0.000000039 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 30 105 DE= -1.55D-11 DEPred=-9.02D-12 R= 1.71D+00 Trust test= 1.71D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 Eigenvalues --- 0.00024 0.00175 0.00343 0.00375 0.00475 Eigenvalues --- 0.00571 0.01009 0.01252 0.01442 0.01521 Eigenvalues --- 0.01813 0.01931 0.01964 0.02065 0.02074 Eigenvalues --- 0.02137 0.02157 0.02164 0.02173 0.02201 Eigenvalues --- 0.02206 0.02211 0.02220 0.02240 0.02244 Eigenvalues --- 0.02257 0.02270 0.02278 0.02301 0.02486 Eigenvalues --- 0.02522 0.02814 0.02955 0.03923 0.04741 Eigenvalues --- 0.04872 0.04967 0.05515 0.05609 0.05693 Eigenvalues --- 0.05860 0.05921 0.06381 0.06810 0.07311 Eigenvalues --- 0.07546 0.08232 0.08991 0.09354 0.12333 Eigenvalues --- 0.13555 0.14504 0.15187 0.15940 0.15982 Eigenvalues --- 0.16004 0.16010 0.16014 0.16024 0.16033 Eigenvalues --- 0.16051 0.16140 0.16626 0.16886 0.17240 Eigenvalues --- 0.18014 0.18507 0.19987 0.20888 0.22002 Eigenvalues --- 0.22538 0.22778 0.23318 0.23735 0.24142 Eigenvalues --- 0.24421 0.24562 0.24939 0.25005 0.25056 Eigenvalues --- 0.25341 0.25869 0.26085 0.26826 0.27719 Eigenvalues --- 0.28301 0.29028 0.29464 0.30830 0.31957 Eigenvalues --- 0.32689 0.32861 0.33920 0.34458 0.34512 Eigenvalues --- 0.34565 0.34634 0.34790 0.35163 0.35391 Eigenvalues --- 0.35415 0.35454 0.35518 0.35534 0.35601 Eigenvalues --- 0.35696 0.35764 0.36060 0.36188 0.36202 Eigenvalues --- 0.37443 0.41398 0.42042 0.42759 0.42976 Eigenvalues --- 0.43188 0.44526 0.45431 0.46359 0.46469 Eigenvalues --- 0.46899 0.47170 0.47578 0.47737 0.48215 Eigenvalues --- 0.48933 0.49575 0.51193 0.52410 0.53258 Eigenvalues --- 0.53865 0.55388 0.56971 0.57486 0.61541 Eigenvalues --- 0.63005 0.66869 1.27163 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.20510828D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35239 0.64761 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 -0.00000 0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 0.00000 -0.00000 3.23241 R3 2.55181 0.00000 0.00000 -0.00000 0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65394 -0.00000 -0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 -0.00000 0.00000 -0.00000 1.84544 R7 2.55028 0.00000 0.00000 -0.00000 0.00000 2.55028 R8 2.73656 0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 0.00000 -0.00000 0.00000 2.60126 R12 2.49967 0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 -0.00000 0.00000 2.06801 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 0.00000 -0.00000 2.63649 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 2.06552 -0.00000 0.00000 -0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 -0.00000 0.00000 2.61654 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 2.62016 -0.00000 -0.00000 0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 R36 2.61853 0.00000 0.00000 -0.00000 0.00000 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65114 -0.00000 -0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 -0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 0.00000 -0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 0.00000 -0.00000 0.00000 0.00000 2.64785 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69913 0.00000 -0.00000 0.00000 0.00000 2.69914 A1 1.56373 -0.00000 -0.00000 0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 -0.00000 0.00000 0.00000 1.86931 A3 2.09774 0.00000 -0.00000 0.00000 -0.00000 2.09774 A4 1.91096 0.00000 0.00000 -0.00000 0.00000 1.91096 A5 2.27378 -0.00000 -0.00000 0.00000 -0.00000 2.27378 A6 1.95565 -0.00000 -0.00000 0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 -0.00000 0.00000 -0.00000 1.79351 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 1.90863 0.00000 0.00000 0.00000 0.00000 1.90864 A14 1.92468 0.00000 -0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 0.00000 0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 -0.00000 -0.00000 0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 -0.00000 0.00000 0.00000 1.85529 A18 1.92038 0.00000 0.00000 -0.00000 0.00000 1.92038 A19 1.90047 -0.00000 0.00000 0.00000 0.00000 1.90047 A20 1.87278 0.00000 0.00000 0.00000 0.00000 1.87278 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 -0.00000 -0.00000 -0.00000 -0.00000 1.89321 A23 1.87754 -0.00000 -0.00000 0.00000 -0.00000 1.87753 A24 1.89622 -0.00000 0.00000 0.00000 0.00000 1.89622 A25 1.94583 -0.00000 -0.00000 0.00000 -0.00000 1.94583 A26 1.90580 0.00000 -0.00000 0.00000 -0.00000 1.90580 A27 2.14683 0.00000 -0.00000 0.00000 -0.00000 2.14683 A28 2.10647 -0.00000 0.00000 -0.00000 0.00000 2.10647 A29 2.02988 -0.00000 -0.00000 0.00000 0.00000 2.02988 A30 1.92527 -0.00000 0.00000 -0.00000 0.00000 1.92527 A31 1.93063 0.00000 -0.00000 0.00000 0.00000 1.93063 A32 1.92005 0.00000 0.00000 0.00000 0.00000 1.92005 A33 1.89954 -0.00000 0.00000 -0.00000 -0.00000 1.89954 A34 1.89642 -0.00000 -0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 -0.00000 -0.00000 0.00000 -0.00000 1.89118 A36 1.98258 0.00000 0.00000 -0.00000 0.00000 1.98258 A37 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A38 2.19141 -0.00000 -0.00000 0.00000 -0.00000 2.19141 A39 2.08243 -0.00000 -0.00000 0.00000 -0.00000 2.08243 A40 2.04281 0.00000 -0.00000 0.00000 -0.00000 2.04281 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 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 A44 2.09267 -0.00000 -0.00000 -0.00000 -0.00000 2.09267 A45 2.00047 0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07748 0.00000 0.00000 -0.00000 0.00000 2.07748 A47 2.20524 -0.00000 -0.00000 0.00000 -0.00000 2.20524 A48 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 A49 2.11054 -0.00000 -0.00000 0.00000 -0.00000 2.11054 A50 2.12402 0.00000 0.00000 -0.00000 0.00000 2.12402 A51 2.06654 -0.00000 0.00000 -0.00000 0.00000 2.06654 A52 2.12154 -0.00000 -0.00000 -0.00000 -0.00000 2.12154 A53 2.09510 0.00000 -0.00000 0.00000 -0.00000 2.09510 A54 1.92684 0.00000 -0.00000 0.00000 -0.00000 1.92684 A55 2.14389 -0.00000 0.00000 -0.00000 -0.00000 2.14389 A56 2.21243 0.00000 0.00000 0.00000 0.00000 2.21243 A57 1.92232 0.00000 0.00000 -0.00000 0.00000 1.92232 A58 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A59 2.25462 -0.00000 -0.00000 0.00000 0.00000 2.25462 A60 2.06896 0.00000 0.00000 -0.00000 0.00000 2.06896 A61 2.08481 -0.00000 -0.00000 0.00000 -0.00000 2.08481 A62 2.12941 -0.00000 -0.00000 -0.00000 -0.00000 2.12941 A63 2.12514 -0.00000 -0.00000 0.00000 -0.00000 2.12514 A64 2.08552 -0.00000 0.00000 -0.00000 0.00000 2.08552 A65 2.07252 0.00000 -0.00000 -0.00000 -0.00000 2.07252 A66 2.00197 -0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12297 -0.00000 0.00000 -0.00000 0.00000 2.12297 A68 2.15824 0.00000 -0.00000 0.00000 -0.00000 2.15824 A69 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A70 2.10203 -0.00000 -0.00000 0.00000 -0.00000 2.10203 A71 2.07160 -0.00000 0.00000 -0.00000 -0.00000 2.07160 A72 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A73 2.07364 0.00000 0.00000 -0.00000 0.00000 2.07364 A74 2.09917 -0.00000 -0.00000 -0.00000 -0.00000 2.09917 A75 2.09104 -0.00000 -0.00000 0.00000 -0.00000 2.09104 A76 2.09886 0.00000 0.00000 0.00000 0.00000 2.09886 A77 2.09329 -0.00000 0.00000 -0.00000 -0.00000 2.09329 A78 2.09019 -0.00000 0.00000 -0.00000 0.00000 2.09019 A79 2.10002 0.00000 -0.00000 0.00000 0.00000 2.10002 A80 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A81 2.09270 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A82 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A83 2.09588 0.00000 -0.00000 0.00000 0.00000 2.09588 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00702 0.00000 0.00000 0.00000 0.00000 0.00703 D2 3.12438 0.00000 0.00000 -0.00000 0.00000 3.12438 D3 -0.00388 -0.00000 -0.00000 0.00000 -0.00000 -0.00388 D4 3.14061 -0.00000 0.00000 -0.00000 0.00000 3.14061 D5 -2.81044 0.00000 0.00000 0.00000 0.00000 -2.81044 D6 -0.73040 -0.00000 0.00000 0.00000 0.00000 -0.73040 D7 1.39089 -0.00000 0.00000 0.00000 0.00000 1.39089 D8 3.10531 0.00000 0.00000 -0.00000 -0.00000 3.10531 D9 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D10 -0.98487 -0.00000 -0.00000 -0.00000 -0.00000 -0.98487 D11 1.10143 -0.00000 -0.00000 -0.00000 -0.00000 1.10143 D12 -3.12233 -0.00000 -0.00000 -0.00000 -0.00000 -3.12233 D13 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 D14 -2.08515 0.00000 -0.00000 -0.00000 -0.00000 -2.08515 D15 -0.02572 -0.00000 -0.00000 -0.00000 -0.00000 -0.02572 D16 -0.00529 0.00000 0.00000 -0.00000 0.00000 -0.00529 D17 -3.13950 0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D18 -3.10565 -0.00000 -0.00000 0.00000 0.00000 -3.10565 D19 0.04334 -0.00000 -0.00000 0.00000 0.00000 0.04334 D20 -0.00805 -0.00000 -0.00000 -0.00000 -0.00000 -0.00805 D21 -3.12406 -0.00000 -0.00000 0.00000 -0.00000 -3.12406 D22 0.00504 -0.00000 0.00000 0.00000 0.00000 0.00504 D23 -3.13749 -0.00000 -0.00000 0.00000 -0.00000 -3.13749 D24 0.00514 -0.00000 -0.00000 0.00000 -0.00000 0.00514 D25 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D26 0.00782 -0.00000 -0.00000 0.00000 -0.00000 0.00782 D27 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 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 -0.92382 -0.00000 -0.00000 0.00000 -0.00000 -0.92382 D31 1.24464 -0.00000 -0.00000 -0.00000 -0.00000 1.24464 D32 -2.99029 -0.00000 -0.00000 0.00000 -0.00000 -2.99029 D33 -2.99435 -0.00000 -0.00000 0.00000 -0.00000 -2.99435 D34 -0.82589 -0.00000 -0.00000 -0.00000 -0.00000 -0.82589 D35 1.22236 -0.00000 -0.00000 0.00000 -0.00000 1.22236 D36 1.17279 -0.00000 -0.00000 0.00000 -0.00000 1.17279 D37 -2.94194 0.00000 -0.00000 -0.00000 -0.00000 -2.94194 D38 -0.89368 -0.00000 -0.00000 -0.00000 -0.00000 -0.89369 D39 1.16673 0.00000 0.00000 -0.00000 0.00000 1.16673 D40 -0.91777 -0.00000 0.00000 -0.00000 0.00000 -0.91777 D41 -3.01880 0.00000 0.00000 -0.00000 -0.00000 -3.01880 D42 -3.06523 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-3.13861 D78 0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 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 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D86 3.13871 -0.00000 -0.00000 0.00000 -0.00000 3.13870 D87 -3.14025 0.00000 0.00000 -0.00000 0.00000 -3.14025 D88 -0.00187 -0.00000 -0.00000 0.00000 -0.00000 -0.00187 D89 -3.11781 -0.00000 -0.00002 0.00000 -0.00002 -3.11782 D90 0.02404 -0.00000 -0.00002 0.00000 -0.00002 0.02403 D91 0.02273 -0.00000 -0.00002 0.00000 -0.00002 0.02271 D92 -3.11860 -0.00000 -0.00002 0.00000 -0.00002 -3.11862 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 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 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 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D101 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D102 0.00216 -0.00000 -0.00000 -0.00000 -0.00000 0.00215 D103 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 D104 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D105 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D106 0.00074 -0.00000 0.00000 -0.00000 0.00000 0.00074 D107 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D108 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D109 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D111 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D112 -0.00113 0.00000 0.00000 -0.00000 0.00000 -0.00113 D113 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D114 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 -0.00000 0.00000 3.14041 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D122 3.14152 0.00000 -0.00000 0.00000 -0.00000 3.14152 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 0.000015 0.000004 NO Predicted change in Energy=-1.086143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701781 2.561322 2 9 0 -3.564248 -1.135642 1.728431 3 9 0 -6.998803 -1.092805 -1.443552 4 8 0 -0.864748 0.296263 -1.249964 5 7 0 -2.135510 2.031957 0.742223 6 7 0 1.550922 -1.020046 0.227150 7 7 0 -1.833450 2.739974 -0.366272 8 7 0 -3.515234 3.729888 0.759033 9 7 0 8.659179 0.912002 -1.677952 10 6 0 -1.554879 -0.207060 -0.135186 11 6 0 -0.884131 -1.560267 0.255166 12 6 0 -1.433965 0.798783 1.032357 13 6 0 -3.029924 -0.450653 -0.476125 14 6 0 -0.801612 -2.504718 -0.945152 15 6 0 0.479664 -1.381928 0.865327 16 6 0 -3.962320 -0.898752 0.460011 17 6 0 -3.507815 -0.232466 -1.769783 18 6 0 2.650895 -0.965764 1.052949 19 6 0 -5.297009 -1.122073 0.166941 20 6 0 -4.838942 -0.442708 -2.115106 21 6 0 -3.139743 2.632614 1.396871 22 6 0 2.402111 -1.304627 2.359961 23 6 0 -5.712464 -0.884501 -1.134371 24 6 0 3.947692 -0.566702 0.488193 25 6 0 -2.690723 3.745941 -0.313047 26 6 0 5.110927 -0.519229 1.271024 27 6 0 4.033265 -0.222317 -0.868523 28 6 0 6.322949 -0.139986 0.719950 29 6 0 5.240430 0.158449 -1.431408 30 6 0 6.394700 0.201830 -0.638254 31 6 0 7.643010 0.593341 -1.211440 32 1 0 -1.525469 -2.012164 1.018095 33 1 0 -0.376774 1.029776 1.186552 34 1 0 -1.850125 0.392426 1.954134 35 1 0 -0.146598 -2.087154 -1.711235 36 1 0 -1.792585 -2.665245 -1.377401 37 1 0 -0.401458 -3.472665 -0.632651 38 1 0 -1.066345 1.250155 -1.305912 39 1 0 -2.801647 0.105008 -2.520017 40 1 0 -5.984066 -1.468823 0.929542 41 1 0 -5.197501 -0.270214 -3.123571 42 1 0 -3.552452 2.246657 2.318670 43 1 0 3.084734 -1.344372 3.196731 44 1 0 -2.712090 4.513917 -1.074179 45 1 0 5.076446 -0.781680 2.323133 46 1 0 3.134857 -0.257735 -1.474190 47 1 0 7.216281 -0.107158 1.334330 48 1 0 5.295591 0.423074 -2.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430788 0.000000 3 F 8.744293 4.675413 0.000000 4 O 4.596448 4.267140 6.292346 0.000000 5 N 5.057606 3.612144 6.180079 2.931941 0.000000 6 N 2.560016 5.332182 8.711735 3.122498 4.813502 7 N 5.914149 4.733270 6.521625 2.773269 1.349552 8 N 7.137813 4.961403 6.343895 4.780264 2.187897 9 N 9.346089 12.853344 15.787545 9.553402 11.119210 10 C 3.849733 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087692 6.363441 2.390083 3.835002 12 C 3.655510 2.960510 6.377746 2.405311 1.448123 13 C 5.008348 2.369553 4.135248 2.417581 2.906493 14 C 3.917822 4.081001 6.375506 2.818225 5.020751 15 C 1.747025 4.142321 7.832112 3.016326 4.302197 16 C 5.222231 1.350359 3.589072 3.734571 3.464958 17 C 6.249097 3.613366 3.610208 2.745099 3.649796 18 C 2.535378 6.254049 9.968216 4.388151 5.656196 19 C 6.530111 2.332573 2.343213 4.864590 4.502659 20 C 7.395735 4.108258 2.353425 4.133856 4.647240 21 C 5.939484 3.806559 6.069522 4.199985 1.340835 22 C 1.710515 6.002069 10.143410 5.125112 5.860023 23 C 7.489787 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634863 11.128081 5.188977 6.619887 25 C 7.055649 5.362884 6.576553 4.014010 2.087965 26 C 4.698511 8.709067 12.423505 6.536750 7.700586 27 C 4.972799 8.080874 11.081287 4.940137 6.762399 28 C 6.072994 9.988244 13.529881 7.465512 8.732889 29 C 6.289768 9.443601 12.303032 6.109428 7.914492 30 C 6.761451 10.323307 13.480004 7.285787 8.832868 31 C 8.185782 11.714728 14.740408 8.513030 10.075011 32 H 2.767353 2.330126 6.071434 3.302950 4.099167 33 H 3.259188 3.891357 7.434654 2.590902 2.072425 34 H 3.393818 2.307412 6.345003 3.353574 2.058697 35 H 4.382712 4.941357 6.929148 2.531638 5.190597 36 H 4.786380 3.889044 5.438901 3.106067 5.164698 37 H 3.829447 4.586897 7.060187 3.847146 5.932797 38 H 5.193324 4.597694 6.379848 0.976566 2.439096 39 H 6.457766 4.491111 4.495514 2.324046 3.846957 40 H 6.933419 2.569971 2.608191 5.837224 5.205952 41 H 8.351464 5.192148 2.596884 4.754371 5.442439 42 H 5.845088 3.433434 6.097840 4.874724 2.130494 43 H 2.445364 6.812374 11.102848 6.169537 6.683947 44 H 7.990106 6.363829 7.067367 4.607839 3.129200 45 H 4.429053 8.668365 12.652918 7.016179 7.901147 46 H 4.904635 7.476999 10.168055 4.044012 6.158891 47 H 6.771538 10.836646 14.517463 8.493783 9.611575 48 H 7.113903 9.932488 12.430947 6.283617 8.258666 6 7 8 9 10 6 N 0.000000 7 N 5.093513 0.000000 8 N 6.964963 2.252696 0.000000 9 N 7.608517 10.731135 12.731681 0.000000 10 C 3.230825 2.969177 4.488004 10.390351 0.000000 11 C 2.494415 4.447411 5.929783 10.046084 1.559950 12 C 3.586927 2.425691 3.605241 10.451323 1.545800 13 C 4.669363 3.409358 4.386122 11.829469 1.533406 14 C 3.018767 5.376485 7.009872 10.085510 2.550037 15 C 1.298392 4.884405 6.488542 8.867629 2.553567 16 C 5.519490 4.295946 4.659786 12.928725 2.574581 17 C 5.495348 3.689003 4.700555 12.221046 2.546864 18 C 1.376529 5.987991 7.756074 6.861727 4.435745 19 C 6.848956 5.214975 5.202578 14.223792 3.864204 20 C 6.830069 4.713901 5.236739 13.572973 3.841964 21 C 6.059085 2.196953 1.323571 12.313797 3.594822 22 C 2.313956 6.459964 7.932484 7.769754 4.805017 23 C 7.391136 5.364097 5.450264 14.493689 4.329297 24 C 2.453196 6.714598 8.615644 5.392295 5.549436 25 C 6.402968 1.322769 1.352565 11.777710 4.116794 26 C 3.743545 7.843948 9.629528 4.830628 6.819666 27 C 2.828232 6.591341 8.674602 4.831245 5.636078 28 C 4.877458 8.717850 10.572006 3.509213 7.924388 29 C 4.213328 7.605167 9.706434 3.509482 6.927483 30 C 5.069920 8.615022 10.611617 2.590980 7.975969 31 C 6.464216 9.753237 11.757002 1.162659 9.295167 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972917 2.730924 4.162128 9.479857 2.159789 34 H 4.067514 3.300840 3.916569 11.131373 2.193584 35 H 2.788841 5.287302 7.161558 9.302567 2.828770 36 H 4.057130 5.499132 6.959138 11.051081 2.764467 37 H 3.250599 6.381101 7.969264 10.119936 3.498861 38 H 3.788691 1.921181 4.050943 9.738509 1.932031 39 H 5.268541 3.538230 4.939750 11.520019 2.709102 40 H 7.580949 6.051505 5.757673 15.062933 4.726879 41 H 7.571710 5.289685 5.822839 13.981953 4.712020 42 H 6.410166 3.226026 2.152633 12.918135 4.004052 43 H 3.358003 7.318840 8.674680 7.741330 5.824188 44 H 7.105736 2.102383 2.149514 11.943370 4.950603 45 H 4.108440 8.208630 9.829426 5.631448 7.095632 46 H 2.446329 5.907438 8.069209 5.650480 4.877410 47 H 5.844271 9.638249 11.411367 3.492060 8.893970 48 H 4.841983 7.788946 9.953399 3.492752 7.268678 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066683 0.000000 15 C 1.504671 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813618 4.486531 17 C 3.570321 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449734 5.905515 4.275581 2.218702 19 C 4.435459 4.400198 2.450309 4.832914 5.824536 20 C 4.744224 4.800176 2.441079 4.681957 6.168686 21 C 4.896072 2.530906 3.609254 6.110983 5.431316 22 C 3.910869 4.571909 6.187056 4.756872 2.436332 23 C 5.069544 5.082687 2.795985 5.174687 6.526000 24 C 4.938420 5.578790 7.044892 5.325999 3.582464 25 C 5.634046 3.474952 4.213437 6.560414 6.142879 26 C 6.168991 6.680549 8.326505 6.619042 4.728366 27 C 5.218579 5.877635 7.077765 5.347079 4.120560 28 C 7.360382 7.819757 9.434158 7.689206 5.975578 29 C 6.580940 7.143369 8.347594 6.620814 5.505692 30 C 7.542186 8.027160 9.448575 7.694576 6.305292 31 C 8.916338 9.352449 10.749052 8.998917 7.715451 32 H 1.094343 2.812472 2.633324 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149374 2.579339 34 H 2.762723 1.089948 2.829994 4.230683 3.124380 35 H 2.165248 4.184883 3.537965 1.091002 2.743760 36 H 2.170609 4.234977 2.692160 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781442 3.745969 39 H 3.761867 3.869268 2.130343 3.645684 4.943534 40 H 5.145141 5.084881 3.426299 5.607618 6.464632 41 H 5.628967 5.707775 3.426356 5.390952 7.026907 42 H 5.086320 2.870353 3.919107 6.387113 5.615763 43 H 4.944826 5.449429 7.188717 5.797006 3.496177 44 H 6.481073 4.457951 5.010554 7.275151 6.979253 45 H 6.356977 6.822713 8.582462 6.942774 4.859620 46 H 4.565033 5.317250 6.248030 4.563398 3.713112 47 H 8.300168 8.702797 10.410593 8.673576 6.872191 48 H 7.043781 7.601250 8.608208 6.936126 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640081 6.814342 0.000000 19 C 1.384615 2.782718 7.998664 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286241 6.826280 4.501578 4.967783 22 C 6.654362 7.289139 1.372954 8.007442 8.555816 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917029 7.797100 1.469654 9.266938 9.165014 25 C 4.877268 4.314793 7.252516 5.542624 5.040539 26 C 9.117324 9.143930 2.509723 10.483681 10.510549 27 C 8.133384 7.594752 2.481071 9.430576 8.962065 28 C 10.316494 10.141560 3.778462 11.674491 11.520286 29 C 9.454403 8.763510 3.760529 10.734621 10.120404 30 C 10.473076 9.976411 4.270775 11.793945 11.348623 31 C 11.819635 11.195294 5.699077 13.125802 12.557433 32 H 2.736674 3.856071 4.305599 3.967523 4.822784 33 H 4.135605 4.487382 3.628610 5.466149 5.742831 34 H 2.891524 4.123831 4.787065 4.167587 5.117538 35 H 4.548224 3.839411 4.089523 5.566477 4.988528 36 H 3.347287 3.002398 5.342223 4.128845 3.842418 37 H 4.527546 4.630487 4.294493 5.489176 5.574009 38 H 4.015340 2.893807 4.928732 5.069052 4.213439 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650482 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400447 1.084121 42 H 3.676439 4.781578 7.099522 4.361394 5.342856 43 H 7.572925 8.328524 2.219766 8.915306 9.581924 44 H 5.763142 4.862633 7.956959 6.323494 5.493192 45 H 9.229529 9.525919 2.744185 10.600642 10.868661 46 H 7.383898 6.649294 2.668700 8.633468 8.001654 47 H 11.240648 11.165010 4.653936 12.608540 12.543508 48 H 9.803659 8.856465 4.628107 11.027589 10.178063 21 22 23 24 25 21 C 0.000000 22 C 6.865971 0.000000 23 C 5.039463 8.844953 0.000000 24 C 7.828988 2.537099 9.800629 0.000000 25 C 2.089243 7.654422 5.589855 7.956723 0.000000 26 C 8.833092 3.023296 11.093473 1.402923 9.031429 27 C 8.045787 3.775601 9.771817 1.402355 7.827365 28 C 9.883728 4.406699 12.200163 2.424385 9.869843 29 C 9.184114 4.956927 11.006447 2.425259 8.776333 30 C 10.047689 5.215311 12.165923 2.801316 9.757633 31 C 11.279613 6.619986 13.437211 4.229636 10.841219 32 H 4.931868 4.210356 4.841039 5.685565 6.023747 33 H 3.201144 3.814253 6.125417 4.662344 3.870492 34 H 2.644258 4.596324 5.107550 6.056698 4.134341 35 H 6.394956 4.866509 5.723462 4.890038 6.515558 36 H 6.130150 5.780539 4.312258 6.390235 6.560702 37 H 6.992253 4.638547 5.929342 5.349395 7.579654 38 H 3.676305 5.656477 5.115917 5.626753 3.139002 39 H 4.673876 7.271888 3.372240 7.419845 4.259039 40 H 5.013019 8.508879 2.162160 9.982406 6.291573 41 H 5.752841 9.428321 2.144633 9.837037 5.505677 42 H 1.081205 6.933264 5.137440 8.216922 3.149026 43 H 7.602633 1.080619 9.816345 2.947142 8.460835 44 H 3.135009 8.473715 6.176470 8.520939 1.081465 45 H 8.945453 2.725233 11.329849 2.165018 9.368976 46 H 7.481157 4.041487 8.876002 2.146418 7.163453 47 H 10.712492 5.065775 13.185264 3.407462 10.756809 48 H 9.543731 5.899327 11.167059 3.408624 8.917799 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136970 8.074132 7.515918 8.388942 33 H 5.702755 5.023894 6.817063 6.258267 7.061747 34 H 7.053651 6.554355 8.282862 7.860827 8.644879 35 H 6.244504 4.653927 7.180332 5.843040 7.012797 36 H 7.699222 6.337774 8.754296 7.578883 8.706210 37 H 6.537061 5.503378 7.625873 6.756768 7.725912 38 H 6.923150 5.325928 7.787058 6.401795 7.563858 39 H 8.796050 7.039218 9.685848 8.115598 9.387396 40 H 11.140790 10.253474 12.380321 11.584965 12.589000 41 H 11.208843 9.502346 12.145385 10.582891 11.865022 42 H 9.154334 8.590526 10.284723 9.784604 10.576888 43 H 2.914561 4.322616 4.251003 5.322139 5.296577 44 H 9.593339 8.244637 10.320351 9.074155 10.085522 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381991 3.255961 0.000000 34 H 10.009037 2.600696 1.779371 0.000000 35 H 8.253051 3.058782 4.262090 4.741861 0.000000 36 H 9.983806 2.497251 4.715036 4.522365 1.776206 37 H 9.032213 2.474152 4.856140 4.871244 1.774243 38 H 8.734597 4.031691 2.595468 3.460912 3.485377 39 H 10.537632 4.316165 4.524805 4.583233 3.536804 40 H 13.947527 4.492454 6.144166 4.647957 6.436774 41 H 13.010791 5.802724 6.595950 6.117770 5.550458 42 H 11.854682 4.892618 3.584330 2.543418 6.828022 43 H 6.630579 5.142604 4.653970 5.377113 5.922953 44 H 11.073295 6.955244 4.764856 5.186556 7.110678 45 H 4.579426 6.841235 5.857541 7.035060 6.727598 46 H 4.595303 5.568496 4.590075 6.084912 3.764428 47 H 2.674648 8.952499 7.679123 9.101288 8.210228 48 H 2.674653 8.044136 6.782500 8.410811 6.042582 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982825 4.816678 0.000000 39 H 3.161974 4.703488 2.407631 0.000000 40 H 4.931726 6.133623 6.047651 4.950171 0.000000 41 H 4.514282 6.281911 4.762547 2.499037 4.299195 42 H 6.394126 7.165871 4.506811 5.344461 4.652656 43 H 6.815837 5.598870 6.651077 8.332550 9.348731 44 H 7.244157 8.325831 3.662557 4.640792 7.107314 45 H 8.026540 6.781261 7.418369 9.290138 11.169117 46 H 5.484994 4.852782 4.466782 6.038826 9.507861 47 H 9.749716 8.557196 8.798583 10.735915 13.276563 48 H 7.810260 7.145164 6.522387 8.103571 11.935190 41 42 43 44 45 41 H 0.000000 42 H 6.217621 0.000000 43 H 10.473560 7.597284 0.000000 44 H 5.767597 4.166306 9.282425 0.000000 45 H 11.639681 9.144874 2.246489 10.012311 0.000000 46 H 8.494045 8.085658 4.795915 7.557477 4.296970 47 H 13.190961 11.066841 4.697756 11.212841 2.451857 48 H 10.535521 10.230349 6.345084 9.101648 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760234 0.0623325 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4218556124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3397 450. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2608. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3120 643. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000465 -0.000002897 -0.000001929 2 9 0.000000309 -0.000002231 -0.000000703 3 9 -0.000000124 0.000001159 -0.000000181 4 8 -0.000000194 0.000001347 0.000000563 5 7 -0.000000015 -0.000000987 0.000002673 6 7 0.000000096 -0.000000170 -0.000001273 7 7 -0.000000254 0.000000270 0.000003498 8 7 -0.000000168 -0.000001092 0.000004851 9 7 -0.000000286 0.000002476 -0.000000038 10 6 -0.000000001 0.000000041 0.000000081 11 6 0.000000137 -0.000000371 -0.000001562 12 6 0.000000075 -0.000001286 0.000001223 13 6 -0.000000032 0.000000322 0.000000000 14 6 0.000000039 0.000001001 -0.000002650 15 6 0.000000211 -0.000000976 -0.000001536 16 6 0.000000114 -0.000000816 -0.000000359 17 6 -0.000000239 0.000001765 0.000000310 18 6 0.000000196 -0.000001052 -0.000001348 19 6 0.000000089 -0.000000566 -0.000000449 20 6 -0.000000263 0.000002068 0.000000267 21 6 0.000000004 -0.000001854 0.000003565 22 6 0.000000406 -0.000002555 -0.000001717 23 6 -0.000000099 0.000000895 -0.000000136 24 6 0.000000105 -0.000000316 -0.000001059 25 6 -0.000000266 0.000000119 0.000004745 26 6 0.000000207 -0.000001128 -0.000001187 27 6 -0.000000101 0.000001244 -0.000000714 28 6 0.000000102 -0.000000415 -0.000000922 29 6 -0.000000193 0.000001968 -0.000000431 30 6 -0.000000100 0.000001139 -0.000000534 31 6 -0.000000244 0.000001863 -0.000000244 32 1 0.000000268 -0.000001287 -0.000001977 33 1 0.000000086 -0.000001404 0.000001335 34 1 0.000000239 -0.000002377 0.000000808 35 1 -0.000000101 0.000001921 -0.000002251 36 1 -0.000000013 0.000001432 -0.000002688 37 1 0.000000141 0.000000676 -0.000003800 38 1 -0.000000266 0.000001393 0.000001684 39 1 -0.000000355 0.000002665 0.000000611 40 1 0.000000221 -0.000001482 -0.000000750 41 1 -0.000000410 0.000003196 0.000000511 42 1 0.000000159 -0.000002905 0.000003167 43 1 0.000000515 -0.000003466 -0.000001850 44 1 -0.000000454 0.000001031 0.000005624 45 1 0.000000374 -0.000002335 -0.000001483 46 1 -0.000000191 0.000001874 -0.000000616 47 1 0.000000183 -0.000001066 -0.000001003 48 1 -0.000000374 0.000003170 -0.000000130 ------------------------------------------------------------------- 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 0.000000031 RMS 0.000000007 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 29 106 DE= 1.64D-11 DEPred=-1.09D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 3.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00036 0.00204 0.00304 0.00381 0.00436 Eigenvalues --- 0.00549 0.00968 0.01234 0.01433 0.01499 Eigenvalues --- 0.01804 0.01902 0.01934 0.02010 0.02074 Eigenvalues --- 0.02113 0.02137 0.02163 0.02167 0.02193 Eigenvalues --- 0.02205 0.02207 0.02223 0.02239 0.02243 Eigenvalues --- 0.02257 0.02269 0.02278 0.02299 0.02454 Eigenvalues --- 0.02513 0.02810 0.02930 0.03635 0.04539 Eigenvalues --- 0.04845 0.04967 0.05493 0.05591 0.05613 Eigenvalues --- 0.05716 0.05914 0.06382 0.06715 0.07120 Eigenvalues --- 0.07426 0.08006 0.08550 0.09167 0.11495 Eigenvalues --- 0.12757 0.13788 0.14980 0.15745 0.15983 Eigenvalues --- 0.15999 0.16004 0.16010 0.16016 0.16034 Eigenvalues --- 0.16042 0.16129 0.16514 0.16697 0.17104 Eigenvalues --- 0.17904 0.18331 0.19433 0.20896 0.21954 Eigenvalues --- 0.22521 0.22770 0.23156 0.23669 0.24158 Eigenvalues --- 0.24205 0.24528 0.24880 0.24998 0.25032 Eigenvalues --- 0.25207 0.25780 0.25917 0.26933 0.27343 Eigenvalues --- 0.28003 0.28425 0.29224 0.30095 0.31306 Eigenvalues --- 0.31927 0.32899 0.33652 0.34456 0.34492 Eigenvalues --- 0.34563 0.34656 0.34776 0.35135 0.35215 Eigenvalues --- 0.35408 0.35429 0.35461 0.35519 0.35595 Eigenvalues --- 0.35635 0.35710 0.35875 0.36123 0.36230 Eigenvalues --- 0.37360 0.41268 0.42101 0.42758 0.42856 Eigenvalues --- 0.43201 0.44470 0.45324 0.45913 0.46402 Eigenvalues --- 0.46784 0.46899 0.47562 0.47708 0.48041 Eigenvalues --- 0.48915 0.49044 0.50125 0.52345 0.53106 Eigenvalues --- 0.53582 0.55422 0.56692 0.57402 0.61358 Eigenvalues --- 0.62514 0.66373 1.26754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-7.73843729D-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: 0.89042 0.10958 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 -0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 -0.00000 0.00000 -0.00000 0.00000 2.65394 R6 1.84544 -0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55028 -0.00000 -0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 -0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 0.00000 -0.00000 0.00000 0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 0.00000 -0.00000 0.00000 -0.00000 2.61654 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 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61853 -0.00000 -0.00000 -0.00000 -0.00000 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 -0.00000 -0.00000 0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69914 -0.00000 -0.00000 0.00000 -0.00000 2.69914 A1 1.56373 -0.00000 0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 -0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 -0.00000 0.00000 0.00000 0.00000 2.09774 A4 1.91096 0.00000 -0.00000 0.00000 0.00000 1.91096 A5 2.27378 -0.00000 0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90864 -0.00000 -0.00000 -0.00000 -0.00000 1.90864 A14 1.92468 -0.00000 0.00000 0.00000 0.00000 1.92468 A15 1.94170 -0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A17 1.85529 0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 0.00000 -0.00000 0.00000 0.00000 1.92038 A19 1.90047 -0.00000 -0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 -0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89321 0.00000 0.00000 0.00000 0.00000 1.89321 A23 1.87753 0.00000 0.00000 -0.00000 0.00000 1.87753 A24 1.89622 -0.00000 -0.00000 -0.00000 -0.00000 1.89622 A25 1.94583 0.00000 0.00000 -0.00000 -0.00000 1.94583 A26 1.90580 -0.00000 0.00000 -0.00000 -0.00000 1.90580 A27 2.14683 -0.00000 0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 0.00000 -0.00000 0.00000 0.00000 2.10647 A29 2.02988 -0.00000 -0.00000 0.00000 0.00000 2.02988 A30 1.92527 0.00000 -0.00000 -0.00000 -0.00000 1.92527 A31 1.93063 -0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 -0.00000 -0.00000 -0.00000 -0.00000 1.92005 A33 1.89954 0.00000 0.00000 0.00000 0.00000 1.89954 A34 1.89642 0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A36 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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=-2.966669D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701787 2.561321 2 9 0 -3.564247 -1.135639 1.728432 3 9 0 -6.998804 -1.092803 -1.443549 4 8 0 -0.864748 0.296260 -1.249966 5 7 0 -2.135507 2.031957 0.742221 6 7 0 1.550921 -1.020047 0.227150 7 7 0 -1.833448 2.739973 -0.366276 8 7 0 -3.515230 3.729889 0.759031 9 7 0 8.659176 0.912009 -1.677949 10 6 0 -1.554879 -0.207061 -0.135187 11 6 0 -0.884131 -1.560268 0.255166 12 6 0 -1.433963 0.798782 1.032355 13 6 0 -3.029924 -0.450654 -0.476125 14 6 0 -0.801613 -2.504721 -0.945152 15 6 0 0.479663 -1.381931 0.865326 16 6 0 -3.962320 -0.898750 0.460012 17 6 0 -3.507816 -0.232468 -1.769783 18 6 0 2.650894 -0.965766 1.052949 19 6 0 -5.297010 -1.122071 0.166944 20 6 0 -4.838943 -0.442708 -2.115105 21 6 0 -3.139738 2.632616 1.396870 22 6 0 2.402111 -1.304632 2.359961 23 6 0 -5.712465 -0.884499 -1.134369 24 6 0 3.947692 -0.566702 0.488193 25 6 0 -2.690720 3.745940 -0.313050 26 6 0 5.110927 -0.519232 1.271024 27 6 0 4.033264 -0.222314 -0.868521 28 6 0 6.322948 -0.139987 0.719950 29 6 0 5.240428 0.158455 -1.431406 30 6 0 6.394699 0.201834 -0.638252 31 6 0 7.643008 0.593347 -1.211438 32 1 0 -1.525470 -2.012165 1.018095 33 1 0 -0.376771 1.029775 1.186549 34 1 0 -1.850122 0.392426 1.954132 35 1 0 -0.146599 -2.087158 -1.711235 36 1 0 -1.792586 -2.665247 -1.377401 37 1 0 -0.401461 -3.472668 -0.632651 38 1 0 -1.066344 1.250152 -1.305915 39 1 0 -2.801648 0.105004 -2.520018 40 1 0 -5.984066 -1.468819 0.929545 41 1 0 -5.197503 -0.270216 -3.123570 42 1 0 -3.552447 2.246659 2.318669 43 1 0 3.084734 -1.344378 3.196731 44 1 0 -2.712087 4.513916 -1.074184 45 1 0 5.076446 -0.781685 2.323132 46 1 0 3.134855 -0.257729 -1.474188 47 1 0 7.216280 -0.107160 1.334330 48 1 0 5.295588 0.423083 -2.482028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430788 0.000000 3 F 8.744293 4.675413 0.000000 4 O 4.596450 4.267140 6.292346 0.000000 5 N 5.057609 3.612143 6.180079 2.931941 0.000000 6 N 2.560016 5.332181 8.711735 3.122498 4.813499 7 N 5.914152 4.733269 6.521625 2.773268 1.349552 8 N 7.137815 4.961402 6.343895 4.780265 2.187897 9 N 9.346089 12.853341 15.787544 9.553400 11.119203 10 C 3.849734 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087692 6.363441 2.390083 3.835002 12 C 3.655512 2.960510 6.377746 2.405311 1.448123 13 C 5.008348 2.369553 4.135248 2.417581 2.906493 14 C 3.917821 4.081003 6.375507 2.818225 5.020751 15 C 1.747025 4.142321 7.832112 3.016327 4.302197 16 C 5.222231 1.350359 3.589072 3.734571 3.464958 17 C 6.249097 3.613366 3.610208 2.745099 3.649796 18 C 2.535378 6.254048 9.968216 4.388151 5.656194 19 C 6.530110 2.332573 2.343213 4.864590 4.502658 20 C 7.395735 4.108258 2.353425 4.133856 4.647241 21 C 5.939486 3.806559 6.069523 4.199985 1.340835 22 C 1.710515 6.002068 10.143410 5.125114 5.860024 23 C 7.489787 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634861 11.128080 5.188976 6.619884 25 C 7.055651 5.362883 6.576553 4.014010 2.087965 26 C 4.698511 8.709066 12.423505 6.536751 7.700584 27 C 4.972799 8.080872 11.081287 4.940135 6.762392 28 C 6.072994 9.988243 13.529881 7.465511 8.732886 29 C 6.289768 9.443599 12.303032 6.109426 7.914485 30 C 6.761451 10.323305 13.480004 7.285786 8.832862 31 C 8.185782 11.714725 14.740408 8.513028 10.075005 32 H 2.767353 2.330126 6.071433 3.302950 4.099167 33 H 3.259191 3.891357 7.434654 2.590902 2.072425 34 H 3.393819 2.307412 6.345003 3.353574 2.058697 35 H 4.382711 4.941358 6.929149 2.531637 5.190597 36 H 4.786379 3.889046 5.438903 3.106066 5.164699 37 H 3.829445 4.586898 7.060188 3.847146 5.932797 38 H 5.193326 4.597694 6.379848 0.976566 2.439096 39 H 6.457766 4.491111 4.495514 2.324046 3.846958 40 H 6.933419 2.569971 2.608191 5.837224 5.205951 41 H 8.351464 5.192148 2.596884 4.754371 5.442440 42 H 5.845089 3.433433 6.097842 4.874724 2.130494 43 H 2.445364 6.812373 11.102848 6.169539 6.683948 44 H 7.990109 6.363828 7.067366 4.607839 3.129200 45 H 4.429054 8.668364 12.652919 7.016180 7.901147 46 H 4.904635 7.476997 10.168055 4.044009 6.158883 47 H 6.771539 10.836644 14.517463 8.493783 9.611573 48 H 7.113903 9.932486 12.430946 6.283614 8.258658 6 7 8 9 10 6 N 0.000000 7 N 5.093511 0.000000 8 N 6.964961 2.252696 0.000000 9 N 7.608517 10.731128 12.731672 0.000000 10 C 3.230824 2.969177 4.488004 10.390349 0.000000 11 C 2.494415 4.447411 5.929783 10.046084 1.559950 12 C 3.586925 2.425691 3.605241 10.451317 1.545800 13 C 4.669363 3.409357 4.386123 11.829467 1.533406 14 C 3.018769 5.376485 7.009873 10.085512 2.550037 15 C 1.298392 4.884405 6.488542 8.867629 2.553567 16 C 5.519489 4.295946 4.659786 12.928723 2.574581 17 C 5.495347 3.689003 4.700556 12.221045 2.546864 18 C 1.376529 5.987990 7.756072 6.861727 4.435744 19 C 6.848956 5.214974 5.202579 14.223791 3.864204 20 C 6.830069 4.713901 5.236740 13.572973 3.841964 21 C 6.059082 2.196953 1.323571 12.313788 3.594822 22 C 2.313956 6.459965 7.932484 7.769754 4.805017 23 C 7.391136 5.364097 5.450265 14.493688 4.329297 24 C 2.453196 6.714596 8.615640 5.392295 5.549435 25 C 6.402965 1.322769 1.352565 11.777702 4.116794 26 C 3.743545 7.843947 9.629525 4.830628 6.819666 27 C 2.828232 6.591335 8.674594 4.831245 5.636075 28 C 4.877458 8.717847 10.572001 3.509213 7.924387 29 C 4.213328 7.605160 9.706426 3.509482 6.927480 30 C 5.069920 8.615017 10.611609 2.590980 7.975967 31 C 6.464216 9.753231 11.756994 1.162659 9.295165 32 H 3.327773 4.959248 6.082552 10.933731 2.142270 33 H 2.972913 2.730925 4.162128 9.479850 2.159789 34 H 4.067511 3.300840 3.916569 11.131367 2.193584 35 H 2.788841 5.287302 7.161559 9.302569 2.828770 36 H 4.057131 5.499131 6.959139 11.051082 2.764467 37 H 3.250600 6.381101 7.969264 10.119940 3.498861 38 H 3.788690 1.921181 4.050943 9.738506 1.932031 39 H 5.268541 3.538230 4.939752 11.520018 2.709102 40 H 7.580949 6.051504 5.757673 15.062931 4.726879 41 H 7.571710 5.289685 5.822840 13.981953 4.712020 42 H 6.410163 3.226026 2.152633 12.918126 4.004052 43 H 3.358003 7.318842 8.674681 7.741330 5.824188 44 H 7.105734 2.102383 2.149514 11.943362 4.950603 45 H 4.108440 8.208632 9.829426 5.631448 7.095632 46 H 2.446329 5.907430 8.069201 5.650480 4.877407 47 H 5.844271 9.638247 11.411364 3.492060 8.893969 48 H 4.841983 7.788937 9.953389 3.492752 7.268675 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066684 0.000000 15 C 1.504672 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813619 4.486530 17 C 3.570321 3.635426 1.396258 3.628593 4.915797 18 C 3.672370 4.449732 5.905515 4.275581 2.218702 19 C 4.435459 4.400198 2.450309 4.832915 5.824536 20 C 4.744224 4.800176 2.441080 4.681957 6.168686 21 C 4.896073 2.530906 3.609255 6.110984 5.431316 22 C 3.910869 4.571909 6.187056 4.756871 2.436332 23 C 5.069544 5.082687 2.795985 5.174688 6.526000 24 C 4.938420 5.578787 7.044891 5.326001 3.582464 25 C 5.634046 3.474952 4.213437 6.560414 6.142879 26 C 6.168991 6.680547 8.326505 6.619042 4.728366 27 C 5.218579 5.877630 7.077763 5.347082 4.120560 28 C 7.360382 7.819754 9.434158 7.689206 5.975578 29 C 6.580939 7.143363 8.347592 6.620816 5.505692 30 C 7.542186 8.027155 9.448573 7.694577 6.305292 31 C 8.916338 9.352444 10.749051 8.998919 7.715450 32 H 1.094343 2.812472 2.633323 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149373 2.579339 34 H 2.762723 1.089948 2.829994 4.230683 3.124379 35 H 2.165248 4.184883 3.537966 1.091002 2.743760 36 H 2.170609 4.234977 2.692160 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781442 3.745970 39 H 3.761867 3.869269 2.130343 3.645683 4.943534 40 H 5.145141 5.084881 3.426299 5.607620 6.464632 41 H 5.628966 5.707775 3.426356 5.390952 7.026907 42 H 5.086320 2.870353 3.919108 6.387114 5.615762 43 H 4.944826 5.449429 7.188717 5.797006 3.496177 44 H 6.481073 4.457951 5.010553 7.275151 6.979253 45 H 6.356977 6.822713 8.582462 6.942773 4.859620 46 H 4.565033 5.317244 6.248028 4.563401 3.713112 47 H 8.300168 8.702794 10.410592 8.673577 6.872191 48 H 7.043781 7.601243 8.608206 6.936129 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640080 6.814342 0.000000 19 C 1.384615 2.782718 7.998663 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286243 6.826277 4.501579 4.967785 22 C 6.654361 7.289139 1.372954 8.007441 8.555816 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917028 7.797099 1.469654 9.266938 9.165014 25 C 4.877268 4.314794 7.252515 5.542623 5.040540 26 C 9.117323 9.143931 2.509723 10.483680 10.510549 27 C 8.133383 7.594752 2.481071 9.430575 8.962064 28 C 10.316493 10.141560 3.778462 11.674490 11.520286 29 C 9.454402 8.763509 3.760529 10.734620 10.120403 30 C 10.473075 9.976411 4.270775 11.793944 11.348623 31 C 11.819633 11.195293 5.699077 13.125801 12.557433 32 H 2.736674 3.856071 4.305599 3.967523 4.822783 33 H 4.135604 4.487382 3.628607 5.466149 5.742831 34 H 2.891524 4.123832 4.787063 4.167587 5.117538 35 H 4.548225 3.839412 4.089524 5.566478 4.988529 36 H 3.347288 3.002398 5.342224 4.128847 3.842418 37 H 4.527547 4.630487 4.294494 5.489176 5.574009 38 H 4.015340 2.893807 4.928732 5.069052 4.213439 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650481 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676439 4.781580 7.099519 4.361395 5.342858 43 H 7.572924 8.328524 2.219766 8.915305 9.581924 44 H 5.763141 4.862633 7.956958 6.323493 5.493192 45 H 9.229529 9.525920 2.744185 10.600641 10.868661 46 H 7.383897 6.649293 2.668700 8.633467 8.001653 47 H 11.240647 11.165010 4.653937 12.608539 12.543508 48 H 9.803657 8.856464 4.628107 11.027587 10.178062 21 22 23 24 25 21 C 0.000000 22 C 6.865971 0.000000 23 C 5.039463 8.844953 0.000000 24 C 7.828984 2.537099 9.800629 0.000000 25 C 2.089243 7.654423 5.589855 7.956719 0.000000 26 C 8.833089 3.023296 11.093473 1.402923 9.031427 27 C 8.045780 3.775601 9.771816 1.402355 7.827358 28 C 9.883723 4.406699 12.200163 2.424385 9.869839 29 C 9.184106 4.956927 11.006446 2.425259 8.776325 30 C 10.047682 5.215312 12.165922 2.801316 9.757626 31 C 11.279606 6.619986 13.437210 4.229636 10.841212 32 H 4.931868 4.210356 4.841039 5.685565 6.023747 33 H 3.201144 3.814254 6.125417 4.662340 3.870492 34 H 2.644258 4.596324 5.107550 6.056695 4.134341 35 H 6.394956 4.866508 5.723463 4.890039 6.515558 36 H 6.130151 5.780539 4.312259 6.390236 6.560702 37 H 6.992254 4.638547 5.929343 5.349397 7.579654 38 H 3.676305 5.656478 5.115917 5.626752 3.139002 39 H 4.673878 7.271889 3.372240 7.419845 4.259040 40 H 5.013019 8.508878 2.162160 9.982405 6.291573 41 H 5.752843 9.428322 2.144633 9.837038 5.505678 42 H 1.081205 6.933263 5.137442 8.216917 3.149026 43 H 7.602633 1.080619 9.816345 2.947142 8.460837 44 H 3.135009 8.473716 6.176470 8.520936 1.081465 45 H 8.945452 2.725233 11.329850 2.165019 9.368976 46 H 7.481149 4.041487 8.876001 2.146418 7.163444 47 H 10.712488 5.065775 13.185264 3.407462 10.756807 48 H 9.543721 5.899327 11.167058 3.408624 8.917789 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136970 8.074132 7.515918 8.388942 33 H 5.702753 5.023888 6.817059 6.258260 7.061741 34 H 7.053649 6.554350 8.282859 7.860821 8.644874 35 H 6.244505 4.653929 7.180332 5.843042 7.012799 36 H 7.699222 6.337776 8.754297 7.578885 8.706212 37 H 6.537062 5.503382 7.625875 6.756772 7.725916 38 H 6.923151 5.325924 7.787057 6.401791 7.563855 39 H 8.796050 7.039218 9.685848 8.115597 9.387396 40 H 11.140789 10.253473 12.380320 11.584963 12.588998 41 H 11.208844 9.502346 12.145386 10.582891 11.865023 42 H 9.154330 8.590519 10.284717 9.784595 10.576880 43 H 2.914561 4.322616 4.251003 5.322139 5.296577 44 H 9.593337 8.244630 10.320348 9.074147 10.085516 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381985 3.255961 0.000000 34 H 10.009032 2.600697 1.779371 0.000000 35 H 8.253052 3.058782 4.262089 4.741861 0.000000 36 H 9.983807 2.497252 4.715035 4.522365 1.776206 37 H 9.032217 2.474152 4.856139 4.871244 1.774243 38 H 8.734594 4.031691 2.595469 3.460912 3.485377 39 H 10.537632 4.316164 4.524805 4.583234 3.536805 40 H 13.947526 4.492454 6.144166 4.647957 6.436776 41 H 13.010791 5.802723 6.595950 6.117770 5.550459 42 H 11.854674 4.892618 3.584330 2.543418 6.828023 43 H 6.630580 5.142604 4.653971 5.377113 5.922952 44 H 11.073287 6.955244 4.764856 5.186555 7.110678 45 H 4.579426 6.841235 5.857541 7.035059 6.727598 46 H 4.595303 5.568496 4.590067 6.084906 3.764431 47 H 2.674648 8.952499 7.679120 9.101285 8.210228 48 H 2.674653 8.044136 6.782492 8.410805 6.042585 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982824 4.816678 0.000000 39 H 3.161973 4.703487 2.407631 0.000000 40 H 4.931728 6.133624 6.047650 4.950171 0.000000 41 H 4.514282 6.281910 4.762547 2.499037 4.299195 42 H 6.394128 7.165871 4.506811 5.344462 4.652657 43 H 6.815836 5.598869 6.651079 8.332551 9.348730 44 H 7.244156 8.325831 3.662557 4.640793 7.107312 45 H 8.026540 6.781261 7.418371 9.290139 11.169116 46 H 5.484996 4.852787 4.466777 6.038824 9.507860 47 H 9.749716 8.557198 8.798583 10.735916 13.276562 48 H 7.810262 7.145169 6.522382 8.103570 11.935188 41 42 43 44 45 41 H 0.000000 42 H 6.217623 0.000000 43 H 10.473560 7.597283 0.000000 44 H 5.767598 4.166306 9.282427 0.000000 45 H 11.639682 9.144872 2.246489 10.012312 0.000000 46 H 8.494045 8.085650 4.795915 7.557469 4.296970 47 H 13.190961 11.066836 4.697756 11.212839 2.451857 48 H 10.535520 10.230340 6.345084 9.101637 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760234 0.0623326 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4219351358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 3349 2936. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3152. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 811 236. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 2 cycles NFock= 2 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 0.000000470 -0.000002887 -0.000001928 2 9 0.000000308 -0.000002234 -0.000000707 3 9 -0.000000118 0.000001157 -0.000000180 4 8 -0.000000208 0.000001364 0.000000568 5 7 0.000000071 -0.000000978 0.000002539 6 7 0.000000122 -0.000000176 -0.000001280 7 7 -0.000000331 0.000000275 0.000003621 8 7 -0.000000230 -0.000000998 0.000004807 9 7 -0.000000295 0.000002467 -0.000000034 10 6 0.000000008 0.000000059 0.000000084 11 6 0.000000138 -0.000000380 -0.000001563 12 6 0.000000051 -0.000001248 0.000001231 13 6 -0.000000018 0.000000317 -0.000000005 14 6 0.000000034 0.000000999 -0.000002644 15 6 0.000000191 -0.000000982 -0.000001528 16 6 0.000000124 -0.000000824 -0.000000333 17 6 -0.000000262 0.000001769 0.000000288 18 6 0.000000205 -0.000001051 -0.000001328 19 6 0.000000071 -0.000000571 -0.000000465 20 6 -0.000000261 0.000002066 0.000000283 21 6 0.000000041 -0.000001920 0.000003586 22 6 0.000000409 -0.000002544 -0.000001735 23 6 -0.000000091 0.000000900 -0.000000149 24 6 0.000000097 -0.000000321 -0.000001049 25 6 -0.000000187 0.000000057 0.000004712 26 6 0.000000209 -0.000001120 -0.000001193 27 6 -0.000000120 0.000001234 -0.000000693 28 6 0.000000096 -0.000000416 -0.000000921 29 6 -0.000000193 0.000001963 -0.000000443 30 6 -0.000000103 0.000001126 -0.000000509 31 6 -0.000000201 0.000001881 -0.000000266 32 1 0.000000261 -0.000001288 -0.000001975 33 1 0.000000084 -0.000001412 0.000001335 34 1 0.000000235 -0.000002388 0.000000816 35 1 -0.000000095 0.000001927 -0.000002257 36 1 -0.000000019 0.000001431 -0.000002691 37 1 0.000000143 0.000000674 -0.000003799 38 1 -0.000000258 0.000001386 0.000001679 39 1 -0.000000355 0.000002670 0.000000617 40 1 0.000000223 -0.000001486 -0.000000748 41 1 -0.000000408 0.000003197 0.000000518 42 1 0.000000133 -0.000002917 0.000003200 43 1 0.000000516 -0.000003461 -0.000001856 44 1 -0.000000467 0.000001038 0.000005636 45 1 0.000000359 -0.000002327 -0.000001480 46 1 -0.000000192 0.000001869 -0.000000622 47 1 0.000000181 -0.000001057 -0.000001005 48 1 -0.000000371 0.000003161 -0.000000137 ------------------------------------------------------------------- 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 0.000000132 RMS 0.000000018 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 30 107 Trust test= 0.00D+00 RLast= 7.26D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00029 0.00145 0.00302 0.00361 0.00412 Eigenvalues --- 0.00551 0.01007 0.01232 0.01440 0.01525 Eigenvalues --- 0.01814 0.01928 0.01957 0.02063 0.02074 Eigenvalues --- 0.02137 0.02152 0.02164 0.02173 0.02201 Eigenvalues --- 0.02205 0.02212 0.02222 0.02239 0.02244 Eigenvalues --- 0.02257 0.02270 0.02278 0.02301 0.02485 Eigenvalues --- 0.02521 0.02806 0.02952 0.03915 0.04763 Eigenvalues --- 0.04788 0.04971 0.05522 0.05607 0.05680 Eigenvalues --- 0.05794 0.05930 0.06390 0.06808 0.07238 Eigenvalues --- 0.07481 0.08207 0.09297 0.09416 0.12319 Eigenvalues --- 0.13415 0.14518 0.15142 0.15910 0.15982 Eigenvalues --- 0.15995 0.16004 0.16013 0.16015 0.16034 Eigenvalues --- 0.16041 0.16125 0.16604 0.16766 0.17259 Eigenvalues --- 0.17985 0.18564 0.19714 0.20921 0.22012 Eigenvalues --- 0.22519 0.22791 0.23321 0.23441 0.24180 Eigenvalues --- 0.24391 0.24561 0.24888 0.25005 0.25065 Eigenvalues --- 0.25310 0.25879 0.26185 0.26576 0.27325 Eigenvalues --- 0.28205 0.28261 0.29461 0.30938 0.31698 Eigenvalues --- 0.32458 0.32820 0.33408 0.34455 0.34501 Eigenvalues --- 0.34565 0.34668 0.34787 0.35207 0.35383 Eigenvalues --- 0.35415 0.35432 0.35489 0.35534 0.35599 Eigenvalues --- 0.35693 0.35723 0.35955 0.36160 0.36338 Eigenvalues --- 0.37309 0.41326 0.42147 0.42790 0.43020 Eigenvalues --- 0.43184 0.44534 0.45204 0.46325 0.46471 Eigenvalues --- 0.46897 0.47072 0.47558 0.47743 0.48164 Eigenvalues --- 0.49033 0.49165 0.50826 0.52682 0.53301 Eigenvalues --- 0.53816 0.55589 0.56853 0.57359 0.61059 Eigenvalues --- 0.62778 0.64905 1.27081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-4.63045197D-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: 0.31022 0.68978 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 -0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 -0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 -0.00000 0.00000 0.00000 2.45361 R11 2.60126 -0.00000 0.00000 -0.00000 0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 -0.00000 0.00000 0.00000 2.50119 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 2.06801 0.00000 -0.00000 0.00000 0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 -0.00016 D114 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 0.00000 0.00000 -0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 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 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.669235D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701782 2.561322 2 9 0 -3.564248 -1.135642 1.728431 3 9 0 -6.998803 -1.092805 -1.443553 4 8 0 -0.864748 0.296263 -1.249964 5 7 0 -2.135509 2.031957 0.742223 6 7 0 1.550922 -1.020046 0.227150 7 7 0 -1.833450 2.739974 -0.366273 8 7 0 -3.515234 3.729888 0.759033 9 7 0 8.659178 0.912002 -1.677952 10 6 0 -1.554879 -0.207060 -0.135186 11 6 0 -0.884131 -1.560267 0.255167 12 6 0 -1.433965 0.798783 1.032357 13 6 0 -3.029924 -0.450653 -0.476125 14 6 0 -0.801612 -2.504719 -0.945151 15 6 0 0.479664 -1.381929 0.865327 16 6 0 -3.962320 -0.898752 0.460011 17 6 0 -3.507815 -0.232466 -1.769783 18 6 0 2.650895 -0.965764 1.052949 19 6 0 -5.297009 -1.122073 0.166941 20 6 0 -4.838942 -0.442708 -2.115107 21 6 0 -3.139742 2.632615 1.396871 22 6 0 2.402111 -1.304628 2.359961 23 6 0 -5.712464 -0.884501 -1.134371 24 6 0 3.947692 -0.566702 0.488193 25 6 0 -2.690722 3.745941 -0.313047 26 6 0 5.110927 -0.519230 1.271024 27 6 0 4.033265 -0.222316 -0.868522 28 6 0 6.322949 -0.139987 0.719949 29 6 0 5.240430 0.158451 -1.431407 30 6 0 6.394700 0.201831 -0.638254 31 6 0 7.643009 0.593342 -1.211440 32 1 0 -1.525469 -2.012164 1.018095 33 1 0 -0.376774 1.029776 1.186553 34 1 0 -1.850125 0.392426 1.954134 35 1 0 -0.146598 -2.087155 -1.711235 36 1 0 -1.792585 -2.665246 -1.377400 37 1 0 -0.401459 -3.472666 -0.632651 38 1 0 -1.066344 1.250155 -1.305913 39 1 0 -2.801646 0.105007 -2.520017 40 1 0 -5.984066 -1.468823 0.929542 41 1 0 -5.197501 -0.270214 -3.123571 42 1 0 -3.552451 2.246657 2.318670 43 1 0 3.084735 -1.344372 3.196731 44 1 0 -2.712089 4.513917 -1.074180 45 1 0 5.076446 -0.781682 2.323132 46 1 0 3.134857 -0.257733 -1.474190 47 1 0 7.216281 -0.107159 1.334330 48 1 0 5.295590 0.423076 -2.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430788 0.000000 3 F 8.744293 4.675413 0.000000 4 O 4.596448 4.267140 6.292346 0.000000 5 N 5.057607 3.612144 6.180079 2.931941 0.000000 6 N 2.560016 5.332182 8.711735 3.122498 4.813501 7 N 5.914150 4.733270 6.521625 2.773268 1.349552 8 N 7.137813 4.961403 6.343895 4.780264 2.187897 9 N 9.346089 12.853343 15.787544 9.553401 11.119209 10 C 3.849733 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087692 6.363441 2.390083 3.835002 12 C 3.655510 2.960510 6.377746 2.405311 1.448123 13 C 5.008348 2.369553 4.135248 2.417581 2.906493 14 C 3.917822 4.081001 6.375506 2.818225 5.020751 15 C 1.747025 4.142321 7.832112 3.016326 4.302197 16 C 5.222232 1.350359 3.589072 3.734571 3.464958 17 C 6.249097 3.613366 3.610208 2.745099 3.649796 18 C 2.535378 6.254049 9.968216 4.388151 5.656195 19 C 6.530111 2.332573 2.343213 4.864590 4.502659 20 C 7.395736 4.108258 2.353425 4.133856 4.647241 21 C 5.939485 3.806560 6.069523 4.199985 1.340835 22 C 1.710515 6.002069 10.143410 5.125112 5.860023 23 C 7.489788 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634863 11.128080 5.188976 6.619887 25 C 7.055649 5.362885 6.576554 4.014010 2.087965 26 C 4.698511 8.709067 12.423505 6.536750 7.700586 27 C 4.972799 8.080874 11.081287 4.940137 6.762397 28 C 6.072994 9.988244 13.529881 7.465511 8.732889 29 C 6.289768 9.443601 12.303032 6.109428 7.914491 30 C 6.761451 10.323307 13.480004 7.285787 8.832867 31 C 8.185782 11.714728 14.740408 8.513030 10.075011 32 H 2.767353 2.330126 6.071434 3.302950 4.099167 33 H 3.259188 3.891357 7.434654 2.590902 2.072425 34 H 3.393818 2.307412 6.345003 3.353574 2.058697 35 H 4.382712 4.941357 6.929148 2.531638 5.190597 36 H 4.786380 3.889044 5.438901 3.106067 5.164698 37 H 3.829447 4.586897 7.060187 3.847146 5.932797 38 H 5.193324 4.597694 6.379848 0.976566 2.439096 39 H 6.457766 4.491111 4.495514 2.324046 3.846958 40 H 6.933420 2.569971 2.608191 5.837224 5.205952 41 H 8.351464 5.192148 2.596884 4.754372 5.442439 42 H 5.845088 3.433434 6.097841 4.874724 2.130494 43 H 2.445364 6.812374 11.102848 6.169537 6.683948 44 H 7.990107 6.363829 7.067367 4.607839 3.129200 45 H 4.429054 8.668365 12.652919 7.016179 7.901148 46 H 4.904635 7.476998 10.168054 4.044011 6.158889 47 H 6.771539 10.836646 14.517463 8.493783 9.611575 48 H 7.113903 9.932488 12.430946 6.283616 8.258665 6 7 8 9 10 6 N 0.000000 7 N 5.093513 0.000000 8 N 6.964963 2.252696 0.000000 9 N 7.608517 10.731133 12.731680 0.000000 10 C 3.230825 2.969177 4.488004 10.390351 0.000000 11 C 2.494415 4.447411 5.929783 10.046084 1.559951 12 C 3.586927 2.425691 3.605241 10.451322 1.545800 13 C 4.669363 3.409358 4.386123 11.829468 1.533406 14 C 3.018768 5.376485 7.009873 10.085511 2.550037 15 C 1.298392 4.884405 6.488542 8.867629 2.553567 16 C 5.519490 4.295946 4.659787 12.928725 2.574581 17 C 5.495347 3.689003 4.700555 12.221046 2.546864 18 C 1.376529 5.987991 7.756074 6.861727 4.435745 19 C 6.848956 5.214975 5.202579 14.223792 3.864204 20 C 6.830069 4.713901 5.236739 13.572973 3.841964 21 C 6.059085 2.196953 1.323571 12.313796 3.594822 22 C 2.313956 6.459964 7.932484 7.769754 4.805017 23 C 7.391136 5.364098 5.450265 14.493688 4.329297 24 C 2.453196 6.714598 8.615643 5.392295 5.549435 25 C 6.402967 1.322769 1.352565 11.777708 4.116794 26 C 3.743545 7.843949 9.629528 4.830628 6.819666 27 C 2.828232 6.591340 8.674600 4.831245 5.636077 28 C 4.877458 8.717849 10.572006 3.509213 7.924388 29 C 4.213328 7.605166 9.706433 3.509482 6.927482 30 C 5.069920 8.615021 10.611616 2.590980 7.975968 31 C 6.464216 9.753236 11.757001 1.162659 9.295166 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972916 2.730925 4.162128 9.479856 2.159789 34 H 4.067514 3.300840 3.916569 11.131373 2.193584 35 H 2.788841 5.287302 7.161558 9.302567 2.828770 36 H 4.057130 5.499131 6.959138 11.051081 2.764467 37 H 3.250599 6.381101 7.969264 10.119936 3.498861 38 H 3.788690 1.921181 4.050943 9.738508 1.932031 39 H 5.268541 3.538229 4.939751 11.520018 2.709102 40 H 7.580949 6.051505 5.757674 15.062933 4.726879 41 H 7.571710 5.289685 5.822839 13.981953 4.712020 42 H 6.410166 3.226026 2.152633 12.918134 4.004052 43 H 3.358003 7.318840 8.674680 7.741330 5.824188 44 H 7.105735 2.102383 2.149514 11.943369 4.950603 45 H 4.108440 8.208631 9.829427 5.631448 7.095632 46 H 2.446329 5.907436 8.069207 5.650480 4.877409 47 H 5.844271 9.638249 11.411367 3.492060 8.893970 48 H 4.841983 7.788944 9.953397 3.492752 7.268678 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066683 0.000000 15 C 1.504671 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813618 4.486531 17 C 3.570321 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449734 5.905515 4.275581 2.218702 19 C 4.435458 4.400198 2.450309 4.832914 5.824536 20 C 4.744224 4.800176 2.441080 4.681957 6.168686 21 C 4.896073 2.530906 3.609255 6.110983 5.431316 22 C 3.910869 4.571909 6.187056 4.756872 2.436332 23 C 5.069544 5.082687 2.795985 5.174687 6.526000 24 C 4.938420 5.578790 7.044892 5.326000 3.582464 25 C 5.634046 3.474952 4.213437 6.560414 6.142879 26 C 6.168991 6.680549 8.326505 6.619042 4.728366 27 C 5.218579 5.877635 7.077764 5.347080 4.120560 28 C 7.360382 7.819758 9.434158 7.689205 5.975578 29 C 6.580939 7.143368 8.347594 6.620814 5.505692 30 C 7.542186 8.027160 9.448574 7.694576 6.305292 31 C 8.916338 9.352449 10.749052 8.998917 7.715450 32 H 1.094343 2.812472 2.633324 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149374 2.579339 34 H 2.762723 1.089948 2.829994 4.230683 3.124380 35 H 2.165248 4.184883 3.537965 1.091002 2.743760 36 H 2.170609 4.234977 2.692160 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781442 3.745969 39 H 3.761867 3.869268 2.130343 3.645684 4.943534 40 H 5.145141 5.084882 3.426299 5.607618 6.464632 41 H 5.628966 5.707775 3.426356 5.390952 7.026906 42 H 5.086320 2.870353 3.919107 6.387114 5.615763 43 H 4.944826 5.449429 7.188717 5.797006 3.496177 44 H 6.481073 4.457951 5.010554 7.275151 6.979253 45 H 6.356977 6.822714 8.582462 6.942773 4.859620 46 H 4.565033 5.317249 6.248029 4.563399 3.713112 47 H 8.300168 8.702797 10.410593 8.673576 6.872191 48 H 7.043781 7.601249 8.608208 6.936126 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640081 6.814342 0.000000 19 C 1.384615 2.782718 7.998664 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744982 4.286242 6.826280 4.501579 4.967784 22 C 6.654362 7.289139 1.372954 8.007442 8.555816 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917028 7.797099 1.469654 9.266938 9.165014 25 C 4.877269 4.314793 7.252516 5.542624 5.040540 26 C 9.117324 9.143930 2.509723 10.483681 10.510549 27 C 8.133384 7.594752 2.481071 9.430576 8.962064 28 C 10.316494 10.141560 3.778462 11.674491 11.520286 29 C 9.454403 8.763509 3.760529 10.734620 10.120403 30 C 10.473076 9.976411 4.270775 11.793944 11.348622 31 C 11.819634 11.195293 5.699077 13.125802 12.557433 32 H 2.736674 3.856071 4.305599 3.967523 4.822784 33 H 4.135604 4.487382 3.628609 5.466149 5.742831 34 H 2.891524 4.123831 4.787065 4.167586 5.117538 35 H 4.548223 3.839411 4.089523 5.566476 4.988527 36 H 3.347287 3.002398 5.342223 4.128845 3.842418 37 H 4.527546 4.630487 4.294493 5.489175 5.574009 38 H 4.015340 2.893807 4.928731 5.069052 4.213439 39 H 3.351904 1.084164 6.606273 3.866821 2.148143 40 H 2.152417 3.866103 8.650482 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400446 1.084121 42 H 3.676439 4.781579 7.099522 4.361395 5.342857 43 H 7.572925 8.328524 2.219766 8.915306 9.581924 44 H 5.763142 4.862633 7.956958 6.323494 5.493192 45 H 9.229530 9.525919 2.744185 10.600642 10.868661 46 H 7.383898 6.649293 2.668700 8.633467 8.001653 47 H 11.240648 11.165010 4.653937 12.608540 12.543508 48 H 9.803659 8.856465 4.628107 11.027588 10.178062 21 22 23 24 25 21 C 0.000000 22 C 6.865971 0.000000 23 C 5.039463 8.844953 0.000000 24 C 7.828988 2.537099 9.800629 0.000000 25 C 2.089243 7.654422 5.589855 7.956722 0.000000 26 C 8.833092 3.023296 11.093473 1.402923 9.031429 27 C 8.045786 3.775601 9.771816 1.402355 7.827363 28 C 9.883728 4.406699 12.200163 2.424385 9.869842 29 C 9.184113 4.956927 11.006446 2.425259 8.776331 30 C 10.047688 5.215311 12.165922 2.801316 9.757631 31 C 11.279612 6.619986 13.437211 4.229636 10.841218 32 H 4.931868 4.210356 4.841039 5.685565 6.023747 33 H 3.201144 3.814254 6.125417 4.662344 3.870492 34 H 2.644258 4.596325 5.107550 6.056698 4.134341 35 H 6.394956 4.866508 5.723461 4.890038 6.515558 36 H 6.130150 5.780539 4.312258 6.390235 6.560702 37 H 6.992253 4.638547 5.929342 5.349395 7.579654 38 H 3.676304 5.656477 5.115917 5.626753 3.139002 39 H 4.673876 7.271888 3.372240 7.419845 4.259039 40 H 5.013020 8.508879 2.162160 9.982406 6.291574 41 H 5.752841 9.428321 2.144633 9.837037 5.505677 42 H 1.081205 6.933264 5.137441 8.216921 3.149026 43 H 7.602633 1.080619 9.816345 2.947142 8.460835 44 H 3.135009 8.473715 6.176470 8.520938 1.081465 45 H 8.945453 2.725233 11.329850 2.165019 9.368976 46 H 7.481156 4.041487 8.876001 2.146418 7.163450 47 H 10.712492 5.065775 13.185264 3.407462 10.756809 48 H 9.543729 5.899327 11.167058 3.408624 8.917797 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136970 8.074132 7.515918 8.388942 33 H 5.702755 5.023893 6.817063 6.258266 7.061747 34 H 7.053652 6.554355 8.282863 7.860827 8.644879 35 H 6.244504 4.653928 7.180332 5.843040 7.012797 36 H 7.699222 6.337774 8.754296 7.578883 8.706210 37 H 6.537060 5.503379 7.625873 6.756769 7.725913 38 H 6.923150 5.325927 7.787058 6.401794 7.563857 39 H 8.796050 7.039218 9.685848 8.115597 9.387395 40 H 11.140790 10.253474 12.380321 11.584964 12.588999 41 H 11.208843 9.502346 12.145385 10.582890 11.865022 42 H 9.154334 8.590525 10.284722 9.784602 10.576887 43 H 2.914561 4.322616 4.251003 5.322139 5.296577 44 H 9.593339 8.244635 10.320351 9.074153 10.085521 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381990 3.255961 0.000000 34 H 10.009037 2.600696 1.779371 0.000000 35 H 8.253051 3.058782 4.262090 4.741861 0.000000 36 H 9.983806 2.497251 4.715036 4.522365 1.776206 37 H 9.032214 2.474152 4.856140 4.871244 1.774243 38 H 8.734596 4.031691 2.595469 3.460912 3.485377 39 H 10.537631 4.316165 4.524805 4.583233 3.536804 40 H 13.947527 4.492454 6.144166 4.647957 6.436774 41 H 13.010791 5.802724 6.595950 6.117769 5.550458 42 H 11.854682 4.892618 3.584330 2.543418 6.828023 43 H 6.630580 5.142604 4.653970 5.377114 5.922953 44 H 11.073293 6.955244 4.764856 5.186555 7.110677 45 H 4.579426 6.841235 5.857542 7.035061 6.727598 46 H 4.595303 5.568496 4.590073 6.084912 3.764428 47 H 2.674648 8.952499 7.679123 9.101289 8.210227 48 H 2.674653 8.044136 6.782499 8.410811 6.042582 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982825 4.816678 0.000000 39 H 3.161974 4.703488 2.407631 0.000000 40 H 4.931726 6.133623 6.047651 4.950171 0.000000 41 H 4.514282 6.281910 4.762547 2.499037 4.299195 42 H 6.394127 7.165871 4.506811 5.344461 4.652657 43 H 6.815837 5.598870 6.651077 8.332550 9.348731 44 H 7.244157 8.325831 3.662557 4.640792 7.107314 45 H 8.026540 6.781261 7.418369 9.290138 11.169117 46 H 5.484995 4.852783 4.466781 6.038825 9.507860 47 H 9.749715 8.557196 8.798583 10.735915 13.276563 48 H 7.810260 7.145164 6.522386 8.103570 11.935189 41 42 43 44 45 41 H 0.000000 42 H 6.217621 0.000000 43 H 10.473560 7.597284 0.000000 44 H 5.767598 4.166306 9.282425 0.000000 45 H 11.639681 9.144875 2.246489 10.012312 0.000000 46 H 8.494045 8.085657 4.795915 7.557475 4.296970 47 H 13.190960 11.066841 4.697756 11.212841 2.451857 48 H 10.535520 10.230347 6.345084 9.101645 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760234 0.0623325 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4218583182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3427 3132. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2162. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2812 2614. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000490 -0.000002911 -0.000001928 2 9 0.000000317 -0.000002223 -0.000000688 3 9 -0.000000115 0.000001168 -0.000000166 4 8 -0.000000225 0.000001365 0.000000561 5 7 0.000000104 -0.000000868 0.000002402 6 7 0.000000153 -0.000000126 -0.000001292 7 7 -0.000000447 0.000000223 0.000003712 8 7 -0.000000321 -0.000000882 0.000004872 9 7 -0.000000321 0.000002495 -0.000000012 10 6 0.000000017 0.000000073 0.000000108 11 6 0.000000117 -0.000000367 -0.000001586 12 6 0.000000021 -0.000001207 0.000001251 13 6 -0.000000008 0.000000312 -0.000000038 14 6 0.000000037 0.000000990 -0.000002649 15 6 0.000000183 -0.000001000 -0.000001505 16 6 0.000000118 -0.000000826 -0.000000339 17 6 -0.000000263 0.000001752 0.000000287 18 6 0.000000200 -0.000001059 -0.000001298 19 6 0.000000050 -0.000000554 -0.000000466 20 6 -0.000000259 0.000002054 0.000000294 21 6 0.000000126 -0.000002055 0.000003658 22 6 0.000000407 -0.000002560 -0.000001755 23 6 -0.000000087 0.000000905 -0.000000165 24 6 0.000000103 -0.000000331 -0.000001035 25 6 -0.000000031 -0.000000054 0.000004595 26 6 0.000000194 -0.000001144 -0.000001208 27 6 -0.000000136 0.000001236 -0.000000684 28 6 0.000000080 -0.000000443 -0.000000860 29 6 -0.000000244 0.000001984 -0.000000471 30 6 -0.000000127 0.000001125 -0.000000486 31 6 -0.000000096 0.000001893 -0.000000324 32 1 0.000000261 -0.000001291 -0.000001969 33 1 0.000000074 -0.000001423 0.000001331 34 1 0.000000245 -0.000002389 0.000000814 35 1 -0.000000093 0.000001926 -0.000002255 36 1 -0.000000019 0.000001434 -0.000002689 37 1 0.000000142 0.000000672 -0.000003796 38 1 -0.000000250 0.000001377 0.000001674 39 1 -0.000000356 0.000002654 0.000000618 40 1 0.000000223 -0.000001476 -0.000000742 41 1 -0.000000407 0.000003191 0.000000519 42 1 0.000000122 -0.000002897 0.000003217 43 1 0.000000504 -0.000003468 -0.000001868 44 1 -0.000000490 0.000001066 0.000005626 45 1 0.000000372 -0.000002339 -0.000001492 46 1 -0.000000190 0.000001876 -0.000000621 47 1 0.000000193 -0.000001061 -0.000001007 48 1 -0.000000368 0.000003182 -0.000000145 ------------------------------------------------------------------- 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 0.000000246 RMS 0.000000043 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 30 108 Trust test= 0.00D+00 RLast= 6.23D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00040 0.00189 0.00241 0.00392 0.00427 Eigenvalues --- 0.00561 0.01013 0.01235 0.01438 0.01524 Eigenvalues --- 0.01819 0.01928 0.01965 0.02062 0.02074 Eigenvalues --- 0.02137 0.02148 0.02164 0.02172 0.02200 Eigenvalues --- 0.02206 0.02211 0.02223 0.02239 0.02247 Eigenvalues --- 0.02259 0.02270 0.02278 0.02302 0.02488 Eigenvalues --- 0.02522 0.02836 0.02950 0.03900 0.04742 Eigenvalues --- 0.04899 0.04983 0.05519 0.05604 0.05682 Eigenvalues --- 0.05756 0.05924 0.06361 0.06780 0.07116 Eigenvalues --- 0.07447 0.08186 0.09254 0.09275 0.12169 Eigenvalues --- 0.13313 0.14106 0.14758 0.15851 0.15983 Eigenvalues --- 0.16001 0.16003 0.16010 0.16020 0.16035 Eigenvalues --- 0.16038 0.16125 0.16591 0.16819 0.17174 Eigenvalues --- 0.17875 0.18478 0.19737 0.20740 0.21937 Eigenvalues --- 0.22515 0.22588 0.23248 0.23457 0.24117 Eigenvalues --- 0.24450 0.24537 0.24858 0.24994 0.25062 Eigenvalues --- 0.25327 0.25779 0.25956 0.26590 0.27421 Eigenvalues --- 0.28017 0.28274 0.29409 0.30989 0.31619 Eigenvalues --- 0.31784 0.32781 0.33280 0.34454 0.34498 Eigenvalues --- 0.34566 0.34661 0.34783 0.35152 0.35382 Eigenvalues --- 0.35411 0.35421 0.35475 0.35527 0.35599 Eigenvalues --- 0.35642 0.35686 0.35935 0.36143 0.36262 Eigenvalues --- 0.37290 0.41334 0.42106 0.42711 0.43068 Eigenvalues --- 0.43151 0.44267 0.45447 0.46229 0.46441 Eigenvalues --- 0.46819 0.46908 0.47570 0.47719 0.48120 Eigenvalues --- 0.48919 0.49225 0.49945 0.52703 0.53222 Eigenvalues --- 0.53633 0.55495 0.56739 0.57321 0.60946 Eigenvalues --- 0.62564 0.65194 1.27084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.33402785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31419 0.68581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 -0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 0.00000 -0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 -0.00000 0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 -0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 -0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 -0.00000 0.00000 0.00000 2.50119 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 2.06801 0.00000 -0.00000 0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 0.00000 -0.00000 -0.00000 -0.00000 2.61654 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 2.62016 -0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61853 -0.00000 0.00000 -0.00000 -0.00000 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04367 0.00000 -0.00000 0.00000 0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 0.00000 0.00000 0.00000 0.00000 2.64785 R50 2.05005 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1.85529 A18 1.92038 0.00000 0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 -0.00000 -0.00000 0.00000 0.00000 1.90047 A20 1.87278 -0.00000 -0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89321 0.00000 0.00000 0.00000 0.00000 1.89321 A23 1.87754 0.00000 -0.00000 0.00000 0.00000 1.87754 A24 1.89622 -0.00000 -0.00000 -0.00000 -0.00000 1.89622 A25 1.94583 0.00000 0.00000 -0.00000 -0.00000 1.94583 A26 1.90580 -0.00000 0.00000 -0.00000 -0.00000 1.90580 A27 2.14683 -0.00000 0.00000 0.00000 0.00000 2.14683 A28 2.10647 0.00000 -0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 -0.00000 0.00000 0.00000 0.00000 2.02988 A30 1.92527 -0.00000 -0.00000 -0.00000 -0.00000 1.92527 A31 1.93063 -0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 -0.00000 0.00000 -0.00000 -0.00000 1.92005 A33 1.89954 0.00000 -0.00000 0.00000 0.00000 1.89954 A34 1.89642 0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89118 0.00000 -0.00000 0.00000 0.00000 1.89118 A36 1.98258 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2.07364 0.00000 -0.00000 -0.00000 -0.00000 2.07364 A74 2.09917 -0.00000 0.00000 0.00000 0.00000 2.09917 A75 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A76 2.09886 0.00000 -0.00000 0.00000 0.00000 2.09886 A77 2.09329 -0.00000 0.00000 -0.00000 -0.00000 2.09329 A78 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A79 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A80 2.09297 0.00000 -0.00000 -0.00000 -0.00000 2.09297 A81 2.09270 -0.00000 -0.00000 0.00000 0.00000 2.09270 A82 2.09460 0.00000 -0.00000 -0.00000 -0.00000 2.09460 A83 2.09588 0.00000 0.00000 0.00000 0.00000 2.09588 A84 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 A85 3.14162 -0.00000 -0.00000 -0.00000 -0.00000 3.14162 D1 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D2 3.12438 -0.00000 -0.00000 0.00000 0.00000 3.12438 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14061 -0.00000 -0.00000 0.00000 0.00000 3.14061 D5 -2.81044 -0.00000 -0.00000 0.00000 0.00000 -2.81044 D6 -0.73040 0.00000 -0.00000 0.00000 0.00000 -0.73040 D7 1.39089 0.00000 -0.00000 0.00000 0.00000 1.39089 D8 3.10531 -0.00000 0.00000 0.00000 0.00000 3.10532 D9 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D10 -0.98487 0.00000 0.00000 0.00000 0.00000 -0.98487 D11 1.10143 0.00000 0.00000 0.00000 0.00000 1.10143 D12 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12233 D13 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 D14 -2.08515 0.00000 0.00000 0.00000 0.00000 -2.08514 D15 -0.02572 0.00000 0.00000 0.00000 0.00000 -0.02572 D16 -0.00529 -0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D17 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D18 -3.10565 -0.00000 -0.00000 -0.00000 -0.00000 -3.10565 D19 0.04334 0.00000 0.00000 -0.00000 -0.00000 0.04334 D20 -0.00805 -0.00000 -0.00000 -0.00000 -0.00000 -0.00805 D21 -3.12406 -0.00000 -0.00000 -0.00000 -0.00000 -3.12406 D22 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D23 -3.13749 0.00000 0.00000 0.00000 0.00000 -3.13749 D24 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 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0.00000 0.00000 1.06342 D62 -1.02534 0.00000 0.00000 0.00000 0.00000 -1.02534 D63 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 D64 -1.25073 0.00000 0.00000 0.00000 0.00000 -1.25072 D65 -2.18491 0.00000 0.00000 0.00000 0.00000 -2.18490 D66 0.92939 0.00000 0.00000 0.00000 0.00000 0.92939 D67 -0.11975 0.00000 0.00000 0.00000 0.00000 -0.11974 D68 2.99455 0.00000 0.00000 0.00000 0.00000 2.99455 D69 -0.00176 -0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D70 3.14074 -0.00000 -0.00000 -0.00000 -0.00000 3.14074 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 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D74 0.00842 0.00000 -0.00000 0.00000 0.00000 0.00842 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 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 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 0.00033 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D86 3.13870 0.00000 0.00000 -0.00000 -0.00000 3.13870 D87 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D88 -0.00187 -0.00000 -0.00000 -0.00000 -0.00000 -0.00187 D89 -3.11782 0.00000 0.00000 -0.00000 -0.00000 -3.11783 D90 0.02403 0.00000 0.00000 -0.00000 -0.00000 0.02403 D91 0.02271 0.00000 0.00000 -0.00000 -0.00000 0.02271 D92 -3.11862 0.00000 0.00000 -0.00000 -0.00000 -3.11862 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 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 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 3.13805 -0.00000 -0.00000 -0.00000 -0.00000 3.13805 D101 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D102 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D105 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D106 0.00074 -0.00000 -0.00000 -0.00000 -0.00000 0.00074 D107 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D108 -3.14060 0.00000 -0.00000 0.00000 0.00000 -3.14060 D109 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D111 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D112 -0.00113 0.00000 -0.00000 0.00000 0.00000 -0.00113 D113 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D114 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D115 3.14041 -0.00000 -0.00000 -0.00000 -0.00000 3.14041 D116 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14097 0.00000 -0.00000 0.00000 0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 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 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.656292D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701793 2.561319 2 9 0 -3.564246 -1.135639 1.728434 3 9 0 -6.998806 -1.092800 -1.443544 4 8 0 -0.864749 0.296257 -1.249968 5 7 0 -2.135503 2.031956 0.742218 6 7 0 1.550920 -1.020048 0.227150 7 7 0 -1.833444 2.739971 -0.366279 8 7 0 -3.515223 3.729892 0.759029 9 7 0 8.659173 0.912019 -1.677945 10 6 0 -1.554879 -0.207063 -0.135188 11 6 0 -0.884132 -1.560270 0.255165 12 6 0 -1.433961 0.798781 1.032353 13 6 0 -3.029925 -0.450654 -0.476125 14 6 0 -0.801614 -2.504723 -0.945153 15 6 0 0.479663 -1.381934 0.865325 16 6 0 -3.962320 -0.898750 0.460014 17 6 0 -3.507817 -0.232468 -1.769783 18 6 0 2.650894 -0.965768 1.052949 19 6 0 -5.297010 -1.122069 0.166947 20 6 0 -4.838945 -0.442708 -2.115103 21 6 0 -3.139733 2.632618 1.396868 22 6 0 2.402110 -1.304638 2.359959 23 6 0 -5.712467 -0.884498 -1.134365 24 6 0 3.947690 -0.566703 0.488194 25 6 0 -2.690714 3.745940 -0.313053 26 6 0 5.110925 -0.519230 1.271025 27 6 0 4.033262 -0.222313 -0.868520 28 6 0 6.322946 -0.139983 0.719952 29 6 0 5.240427 0.158458 -1.431404 30 6 0 6.394697 0.201839 -0.638250 31 6 0 7.643005 0.593354 -1.211435 32 1 0 -1.525471 -2.012167 1.018093 33 1 0 -0.376769 1.029772 1.186547 34 1 0 -1.850120 0.392426 1.954131 35 1 0 -0.146599 -2.087160 -1.711236 36 1 0 -1.792587 -2.665248 -1.377403 37 1 0 -0.401463 -3.472671 -0.632652 38 1 0 -1.066344 1.250149 -1.305918 39 1 0 -2.801650 0.105003 -2.520018 40 1 0 -5.984066 -1.468816 0.929549 41 1 0 -5.197506 -0.270215 -3.123567 42 1 0 -3.552441 2.246663 2.318669 43 1 0 3.084734 -1.344385 3.196729 44 1 0 -2.712081 4.513915 -1.074187 45 1 0 5.076444 -0.781684 2.323133 46 1 0 3.134855 -0.257730 -1.474188 47 1 0 7.216277 -0.107154 1.334333 48 1 0 5.295587 0.423086 -2.482027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430787 0.000000 3 F 8.744292 4.675412 0.000000 4 O 4.596452 4.267141 6.292345 0.000000 5 N 5.057611 3.612144 6.180079 2.931940 0.000000 6 N 2.560016 5.332180 8.711736 3.122498 4.813496 7 N 5.914155 4.733270 6.521625 2.773268 1.349552 8 N 7.137818 4.961405 6.343898 4.780264 2.187897 9 N 9.346089 12.853338 15.787545 9.553398 11.119194 10 C 3.849736 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087692 6.363441 2.390083 3.835002 12 C 3.655515 2.960510 6.377746 2.405312 1.448123 13 C 5.008348 2.369553 4.135248 2.417581 2.906494 14 C 3.917820 4.081004 6.375509 2.818224 5.020751 15 C 1.747025 4.142320 7.832112 3.016328 4.302196 16 C 5.222231 1.350359 3.589072 3.734572 3.464959 17 C 6.249098 3.613366 3.610208 2.745099 3.649797 18 C 2.535378 6.254046 9.968216 4.388152 5.656191 19 C 6.530109 2.332573 2.343213 4.864590 4.502659 20 C 7.395735 4.108258 2.353425 4.133856 4.647241 21 C 5.939489 3.806561 6.069525 4.199985 1.340835 22 C 1.710515 6.002066 10.143409 5.125116 5.860024 23 C 7.489787 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634859 11.128081 5.188977 6.619879 25 C 7.055654 5.362885 6.576555 4.014009 2.087965 26 C 4.698511 8.709063 12.423504 6.536750 7.700578 27 C 4.972798 8.080871 11.081288 4.940135 6.762387 28 C 6.072994 9.988240 13.529880 7.465511 8.732879 29 C 6.289768 9.443597 12.303033 6.109425 7.914478 30 C 6.761451 10.323303 13.480004 7.285785 8.832855 31 C 8.185782 11.714723 14.740408 8.513027 10.074997 32 H 2.767353 2.330126 6.071432 3.302950 4.099168 33 H 3.259193 3.891357 7.434654 2.590902 2.072425 34 H 3.393822 2.307412 6.345003 3.353574 2.058697 35 H 4.382709 4.941359 6.929152 2.531637 5.190597 36 H 4.786379 3.889049 5.438905 3.106064 5.164698 37 H 3.829443 4.586899 7.060189 3.847145 5.932797 38 H 5.193329 4.597694 6.379848 0.976566 2.439095 39 H 6.457767 4.491111 4.495514 2.324046 3.846958 40 H 6.933417 2.569971 2.608191 5.837224 5.205952 41 H 8.351464 5.192149 2.596884 4.754371 5.442440 42 H 5.845091 3.433436 6.097844 4.874725 2.130495 43 H 2.445364 6.812371 11.102847 6.169541 6.683949 44 H 7.990112 6.363830 7.067368 4.607838 3.129200 45 H 4.429054 8.668361 12.652918 7.016180 7.901142 46 H 4.904635 7.476995 10.168056 4.044008 6.158879 47 H 6.771539 10.836641 14.517462 8.493782 9.611565 48 H 7.113903 9.932484 12.430947 6.283613 8.258651 6 7 8 9 10 6 N 0.000000 7 N 5.093508 0.000000 8 N 6.964957 2.252696 0.000000 9 N 7.608517 10.731118 12.731660 0.000000 10 C 3.230824 2.969177 4.488005 10.390347 0.000000 11 C 2.494415 4.447410 5.929783 10.046084 1.559951 12 C 3.586922 2.425691 3.605241 10.451311 1.545800 13 C 4.669362 3.409358 4.386124 11.829466 1.533406 14 C 3.018770 5.376484 7.009873 10.085515 2.550037 15 C 1.298392 4.884405 6.488541 8.867629 2.553567 16 C 5.519489 4.295947 4.659789 12.928721 2.574581 17 C 5.495348 3.689003 4.700557 12.221045 2.546864 18 C 1.376529 5.987988 7.756069 6.861727 4.435744 19 C 6.848955 5.214975 5.202581 14.223790 3.864204 20 C 6.830070 4.713901 5.236742 13.572973 3.841964 21 C 6.059079 2.196953 1.323571 12.313778 3.594822 22 C 2.313956 6.459966 7.932484 7.769754 4.805018 23 C 7.391136 5.364098 5.450267 14.493688 4.329297 24 C 2.453196 6.714591 8.615634 5.392295 5.549433 25 C 6.402962 1.322769 1.352565 11.777690 4.116794 26 C 3.743545 7.843942 9.629517 4.830628 6.819664 27 C 2.828232 6.591329 8.674587 4.831245 5.636074 28 C 4.877458 8.717840 10.571992 3.509213 7.924386 29 C 4.213328 7.605153 9.706417 3.509482 6.927478 30 C 5.069920 8.615009 10.611600 2.590980 7.975965 31 C 6.464216 9.753222 11.756983 1.162659 9.295162 32 H 3.327773 4.959248 6.082554 10.933731 2.142270 33 H 2.972909 2.730925 4.162128 9.479843 2.159789 34 H 4.067508 3.300840 3.916569 11.131361 2.193584 35 H 2.788842 5.287301 7.161559 9.302570 2.828771 36 H 4.057131 5.499130 6.959140 11.051084 2.764466 37 H 3.250603 6.381100 7.969265 10.119944 3.498861 38 H 3.788689 1.921180 4.050943 9.738502 1.932031 39 H 5.268542 3.538230 4.939752 11.520018 2.709102 40 H 7.580948 6.051506 5.757676 15.062930 4.726879 41 H 7.571711 5.289685 5.822842 13.981955 4.712020 42 H 6.410160 3.226026 2.152633 12.918116 4.004053 43 H 3.358003 7.318843 8.674681 7.741330 5.824189 44 H 7.105730 2.102383 2.149514 11.943349 4.950603 45 H 4.108440 8.208627 9.829419 5.631448 7.095631 46 H 2.446329 5.907425 8.069195 5.650480 4.877405 47 H 5.844271 9.638240 11.411354 3.492060 8.893967 48 H 4.841983 7.788930 9.953379 3.492752 7.268673 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066684 0.000000 15 C 1.504672 2.906092 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813621 4.486530 17 C 3.570321 3.635426 1.396258 3.628594 4.915797 18 C 3.672370 4.449730 5.905515 4.275582 2.218702 19 C 4.435459 4.400198 2.450309 4.832917 5.824535 20 C 4.744224 4.800176 2.441080 4.681958 6.168686 21 C 4.896073 2.530906 3.609256 6.110985 5.431315 22 C 3.910869 4.571909 6.187056 4.756871 2.436331 23 C 5.069544 5.082687 2.795985 5.174689 6.526000 24 C 4.938420 5.578784 7.044891 5.326002 3.582464 25 C 5.634046 3.474952 4.213438 6.560414 6.142878 26 C 6.168991 6.680543 8.326504 6.619044 4.728366 27 C 5.218579 5.877626 7.077763 5.347083 4.120560 28 C 7.360382 7.819749 9.434156 7.689208 5.975578 29 C 6.580939 7.143358 8.347592 6.620818 5.505692 30 C 7.542186 8.027150 9.448572 7.694579 6.305291 31 C 8.916338 9.352438 10.749050 8.998921 7.715450 32 H 1.094343 2.812473 2.633323 2.149632 2.107390 33 H 2.798787 1.093064 3.463434 4.149372 2.579338 34 H 2.762724 1.089948 2.829994 4.230683 3.124378 35 H 2.165248 4.184882 3.537968 1.091002 2.743759 36 H 2.170609 4.234977 2.692161 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781441 3.745970 39 H 3.761867 3.869268 2.130343 3.645684 4.943535 40 H 5.145142 5.084882 3.426299 5.607621 6.464632 41 H 5.628966 5.707775 3.426356 5.390953 7.026907 42 H 5.086321 2.870353 3.919109 6.387116 5.615762 43 H 4.944826 5.449430 7.188717 5.797005 3.496176 44 H 6.481072 4.457951 5.010554 7.275150 6.979253 45 H 6.356977 6.822709 8.582461 6.942775 4.859620 46 H 4.565033 5.317240 6.248028 4.563402 3.713112 47 H 8.300168 8.702789 10.410591 8.673579 6.872191 48 H 7.043781 7.601238 8.608206 6.936130 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640079 6.814342 0.000000 19 C 1.384615 2.782718 7.998663 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744984 4.286244 6.826274 4.501581 4.967786 22 C 6.654360 7.289140 1.372954 8.007440 8.555816 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917026 7.797100 1.469654 9.266937 9.165015 25 C 4.877270 4.314794 7.252512 5.542625 5.040541 26 C 9.117321 9.143931 2.509723 10.483679 10.510549 27 C 8.133382 7.594752 2.481071 9.430575 8.962065 28 C 10.316491 10.141560 3.778462 11.674489 11.520286 29 C 9.454400 8.763509 3.760529 10.734619 10.120404 30 C 10.473073 9.976411 4.270775 11.793943 11.348623 31 C 11.819631 11.195293 5.699077 13.125800 12.557433 32 H 2.736673 3.856070 4.305599 3.967522 4.822782 33 H 4.135604 4.487382 3.628604 5.466149 5.742831 34 H 2.891524 4.123831 4.787060 4.167586 5.117537 35 H 4.548227 3.839414 4.089523 5.566480 4.988531 36 H 3.347290 3.002398 5.342224 4.128849 3.842419 37 H 4.527547 4.630487 4.294495 5.489177 5.574010 38 H 4.015340 2.893807 4.928732 5.069052 4.213439 39 H 3.351904 1.084164 6.606275 3.866821 2.148143 40 H 2.152417 3.866103 8.650480 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676442 4.781581 7.099515 4.361397 5.342859 43 H 7.572923 8.328525 2.219766 8.915304 9.581924 44 H 5.763143 4.862634 7.956955 6.323495 5.493193 45 H 9.229527 9.525920 2.744185 10.600640 10.868661 46 H 7.383896 6.649294 2.668700 8.633467 8.001654 47 H 11.240645 11.165010 4.653937 12.608537 12.543508 48 H 9.803657 8.856465 4.628107 11.027587 10.178063 21 22 23 24 25 21 C 0.000000 22 C 6.865970 0.000000 23 C 5.039465 8.844953 0.000000 24 C 7.828979 2.537099 9.800629 0.000000 25 C 2.089243 7.654423 5.589857 7.956714 0.000000 26 C 8.833082 3.023296 11.093473 1.402923 9.031420 27 C 8.045774 3.775601 9.771817 1.402355 7.827352 28 C 9.883715 4.406699 12.200162 2.424385 9.869831 29 C 9.184098 4.956927 11.006446 2.425259 8.776316 30 C 10.047673 5.215312 12.165922 2.801316 9.757617 31 C 11.279596 6.619986 13.437210 4.229636 10.841201 32 H 4.931869 4.210356 4.841038 5.685566 6.023747 33 H 3.201144 3.814254 6.125417 4.662336 3.870492 34 H 2.644258 4.596323 5.107550 6.056691 4.134341 35 H 6.394956 4.866507 5.723466 4.890040 6.515558 36 H 6.130152 5.780538 4.312261 6.390237 6.560701 37 H 6.992254 4.638547 5.929343 5.349400 7.579654 38 H 3.676304 5.656480 5.115917 5.626751 3.139001 39 H 4.673878 7.271890 3.372240 7.419846 4.259040 40 H 5.013022 8.508877 2.162160 9.982404 6.291575 41 H 5.752843 9.428322 2.144633 9.837039 5.505679 42 H 1.081205 6.933262 5.137443 8.216911 3.149026 43 H 7.602633 1.080619 9.816344 2.947142 8.460838 44 H 3.135009 8.473716 6.176472 8.520931 1.081465 45 H 8.945445 2.725233 11.329849 2.165018 9.368970 46 H 7.481144 4.041487 8.876002 2.146418 7.163439 47 H 10.712479 5.065775 13.185263 3.407462 10.756798 48 H 9.543713 5.899327 11.167059 3.408624 8.917780 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136970 8.074132 7.515918 8.388942 33 H 5.702747 5.023882 6.817053 6.258253 7.061735 34 H 7.053645 6.554346 8.282854 7.860817 8.644869 35 H 6.244505 4.653930 7.180334 5.843043 7.012800 36 H 7.699224 6.337777 8.754298 7.578886 8.706213 37 H 6.537065 5.503385 7.625879 6.756776 7.725920 38 H 6.923149 5.325922 7.787055 6.401788 7.563852 39 H 8.796051 7.039219 9.685849 8.115598 9.387396 40 H 11.140788 10.253472 12.380318 11.584963 12.588997 41 H 11.208845 9.502348 12.145386 10.582892 11.865024 42 H 9.154323 8.590513 10.284709 9.784588 10.576872 43 H 2.914561 4.322616 4.251003 5.322139 5.296577 44 H 9.593331 8.244623 10.320340 9.074138 10.085506 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381978 3.255962 0.000000 34 H 10.009027 2.600698 1.779371 0.000000 35 H 8.253054 3.058782 4.262087 4.741861 0.000000 36 H 9.983809 2.497252 4.715035 4.522366 1.776206 37 H 9.032221 2.474151 4.856139 4.871245 1.774243 38 H 8.734590 4.031691 2.595469 3.460912 3.485376 39 H 10.537632 4.316163 4.524806 4.583233 3.536806 40 H 13.947524 4.492453 6.144166 4.647956 6.436778 41 H 13.010793 5.802722 6.595950 6.117769 5.550462 42 H 11.854665 4.892620 3.584329 2.543419 6.828024 43 H 6.630580 5.142604 4.653972 5.377113 5.922951 44 H 11.073276 6.955244 4.764856 5.186556 7.110677 45 H 4.579426 6.841236 5.857536 7.035055 6.727599 46 H 4.595303 5.568496 4.590062 6.084903 3.764431 47 H 2.674648 8.952500 7.679114 9.101280 8.210229 48 H 2.674653 8.044136 6.782486 8.410800 6.042586 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.982822 4.816677 0.000000 39 H 3.161971 4.703487 2.407631 0.000000 40 H 4.931731 6.133625 6.047651 4.950171 0.000000 41 H 4.514282 6.281911 4.762547 2.499037 4.299194 42 H 6.394130 7.165873 4.506811 5.344463 4.652660 43 H 6.815836 5.598869 6.651081 8.332552 9.348728 44 H 7.244155 8.325831 3.662556 4.640793 7.107315 45 H 8.026542 6.781264 7.418369 9.290139 11.169114 46 H 5.484997 4.852790 4.466775 6.038826 9.507860 47 H 9.749718 8.557202 8.798580 10.735916 13.276560 48 H 7.810263 7.145172 6.522379 8.103570 11.935188 41 42 43 44 45 41 H 0.000000 42 H 6.217624 0.000000 43 H 10.473561 7.597283 0.000000 44 H 5.767599 4.166306 9.282428 0.000000 45 H 11.639682 9.144865 2.246489 10.012306 0.000000 46 H 8.494047 8.085646 4.795915 7.557463 4.296970 47 H 13.190962 11.066827 4.697756 11.212830 2.451857 48 H 10.535522 10.230332 6.345084 9.101628 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760233 0.0623326 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4219863039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2239. 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 3531. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1634 1438. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000462 -0.000002885 -0.000001928 2 9 0.000000314 -0.000002231 -0.000000712 3 9 -0.000000148 0.000001153 -0.000000200 4 8 -0.000000166 0.000001345 0.000000570 5 7 -0.000000107 -0.000001031 0.000002817 6 7 0.000000024 -0.000000202 -0.000001256 7 7 -0.000000139 0.000000311 0.000003377 8 7 -0.000000071 -0.000001267 0.000004850 9 7 -0.000000270 0.000002470 -0.000000039 10 6 -0.000000023 -0.000000003 0.000000061 11 6 0.000000159 -0.000000374 -0.000001545 12 6 0.000000118 -0.000001386 0.000001189 13 6 -0.000000038 0.000000322 0.000000072 14 6 0.000000027 0.000001030 -0.000002626 15 6 0.000000215 -0.000000961 -0.000001574 16 6 0.000000144 -0.000000798 -0.000000399 17 6 -0.000000229 0.000001772 0.000000314 18 6 0.000000250 -0.000001034 -0.000001366 19 6 0.000000063 -0.000000568 -0.000000489 20 6 -0.000000261 0.000002074 0.000000244 21 6 -0.000000079 -0.000001692 0.000003526 22 6 0.000000384 -0.000002556 -0.000001695 23 6 -0.000000081 0.000000879 -0.000000054 24 6 0.000000087 -0.000000309 -0.000001107 25 6 -0.000000396 0.000000229 0.000004810 26 6 0.000000218 -0.000001124 -0.000001177 27 6 -0.000000079 0.000001246 -0.000000698 28 6 0.000000126 -0.000000390 -0.000001019 29 6 -0.000000142 0.000001966 -0.000000387 30 6 -0.000000063 0.000001145 -0.000000544 31 6 -0.000000350 0.000001838 -0.000000211 32 1 0.000000269 -0.000001288 -0.000001983 33 1 0.000000103 -0.000001383 0.000001338 34 1 0.000000224 -0.000002366 0.000000809 35 1 -0.000000105 0.000001914 -0.000002252 36 1 -0.000000017 0.000001425 -0.000002694 37 1 0.000000145 0.000000672 -0.000003805 38 1 -0.000000273 0.000001411 0.000001686 39 1 -0.000000359 0.000002671 0.000000602 40 1 0.000000235 -0.000001482 -0.000000750 41 1 -0.000000410 0.000003199 0.000000505 42 1 0.000000193 -0.000002902 0.000003114 43 1 0.000000535 -0.000003463 -0.000001831 44 1 -0.000000442 0.000000999 0.000005642 45 1 0.000000358 -0.000002337 -0.000001461 46 1 -0.000000192 0.000001871 -0.000000618 47 1 0.000000171 -0.000001068 -0.000000994 48 1 -0.000000383 0.000003156 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 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 0.000000136 RMS 0.000000022 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 30 109 DE= 3.32D-11 DEPred=-3.66D-12 R=-9.08D+00 Trust test=-9.08D+00 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00032 0.00168 0.00316 0.00361 0.00455 Eigenvalues --- 0.00543 0.01009 0.01250 0.01440 0.01522 Eigenvalues --- 0.01815 0.01932 0.01958 0.02069 0.02074 Eigenvalues --- 0.02137 0.02153 0.02164 0.02172 0.02202 Eigenvalues --- 0.02205 0.02215 0.02221 0.02239 0.02247 Eigenvalues --- 0.02258 0.02269 0.02277 0.02302 0.02485 Eigenvalues --- 0.02520 0.02810 0.02945 0.03891 0.04727 Eigenvalues --- 0.04853 0.04949 0.05509 0.05600 0.05688 Eigenvalues --- 0.05744 0.05916 0.06329 0.06820 0.07224 Eigenvalues --- 0.07461 0.08185 0.09278 0.09305 0.12270 Eigenvalues --- 0.13328 0.14047 0.14947 0.15865 0.15985 Eigenvalues --- 0.15999 0.16003 0.16011 0.16017 0.16036 Eigenvalues --- 0.16044 0.16115 0.16611 0.16837 0.17181 Eigenvalues --- 0.18032 0.18530 0.19854 0.20627 0.21914 Eigenvalues --- 0.22470 0.22564 0.23296 0.23545 0.24166 Eigenvalues --- 0.24461 0.24477 0.24910 0.25006 0.25038 Eigenvalues --- 0.25244 0.25880 0.26110 0.26711 0.27495 Eigenvalues --- 0.28213 0.28368 0.29461 0.30866 0.31729 Eigenvalues --- 0.32385 0.32767 0.33210 0.34454 0.34503 Eigenvalues --- 0.34563 0.34617 0.34782 0.35142 0.35389 Eigenvalues --- 0.35415 0.35437 0.35502 0.35549 0.35597 Eigenvalues --- 0.35691 0.35723 0.36001 0.36124 0.36234 Eigenvalues --- 0.37296 0.41315 0.42183 0.42731 0.42933 Eigenvalues --- 0.43246 0.43989 0.45433 0.46261 0.46358 Eigenvalues --- 0.46874 0.47014 0.47574 0.47747 0.48154 Eigenvalues --- 0.48897 0.49220 0.50261 0.52273 0.53209 Eigenvalues --- 0.53820 0.55471 0.56857 0.57392 0.60875 Eigenvalues --- 0.62783 0.65412 1.27158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.37813474D-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: 0.83587 0.16413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 -0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65393 R6 1.84544 0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 -0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 0.00000 0.00000 0.00000 0.00000 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65007 -0.00000 -0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 -0.00000 -0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69914 -0.00000 -0.00000 -0.00000 -0.00000 2.69913 A1 1.56373 0.00000 -0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 -0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 0.00000 -0.00000 0.00000 -0.00000 2.09774 A4 1.91096 -0.00000 0.00000 0.00000 0.00000 1.91096 A5 2.27378 -0.00000 0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A7 1.79351 -0.00000 -0.00000 -0.00000 -0.00000 1.79351 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 1.90863 -0.00000 0.00000 0.00000 0.00000 1.90863 A14 1.92468 -0.00000 -0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 0.00000 -0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92038 -0.00000 0.00000 0.00000 0.00000 1.92038 A19 1.90047 -0.00000 -0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 0.00000 0.00000 0.00000 0.00000 1.87278 A21 1.94431 0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 -0.00000 -0.00000 -0.00000 -0.00000 1.89321 A23 1.87754 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 0.00000 0.00000 0.00000 0.00000 1.89622 A25 1.94583 -0.00000 0.00000 0.00000 0.00000 1.94583 A26 1.90580 0.00000 0.00000 0.00000 0.00000 1.90580 A27 2.14683 -0.00000 -0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 0.00000 0.00000 0.00000 0.00000 2.10647 A29 2.02988 -0.00000 -0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92005 0.00000 0.00000 0.00000 0.00000 1.92005 A33 1.89954 -0.00000 -0.00000 0.00000 -0.00000 1.89954 A34 1.89642 -0.00000 -0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 -0.00000 -0.00000 -0.00000 -0.00000 1.89118 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 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.185265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701781 2.561322 2 9 0 -3.564248 -1.135642 1.728431 3 9 0 -6.998802 -1.092806 -1.443553 4 8 0 -0.864748 0.296263 -1.249963 5 7 0 -2.135510 2.031957 0.742223 6 7 0 1.550922 -1.020046 0.227150 7 7 0 -1.833451 2.739974 -0.366273 8 7 0 -3.515235 3.729888 0.759033 9 7 0 8.659178 0.912002 -1.677952 10 6 0 -1.554879 -0.207060 -0.135186 11 6 0 -0.884131 -1.560266 0.255167 12 6 0 -1.433966 0.798783 1.032357 13 6 0 -3.029924 -0.450653 -0.476125 14 6 0 -0.801612 -2.504719 -0.945151 15 6 0 0.479664 -1.381928 0.865327 16 6 0 -3.962320 -0.898752 0.460011 17 6 0 -3.507815 -0.232466 -1.769784 18 6 0 2.650895 -0.965764 1.052949 19 6 0 -5.297009 -1.122073 0.166941 20 6 0 -4.838941 -0.442708 -2.115107 21 6 0 -3.139743 2.632615 1.396871 22 6 0 2.402112 -1.304627 2.359961 23 6 0 -5.712464 -0.884501 -1.134372 24 6 0 3.947693 -0.566702 0.488193 25 6 0 -2.690723 3.745941 -0.313047 26 6 0 5.110928 -0.519232 1.271023 27 6 0 4.033265 -0.222315 -0.868522 28 6 0 6.322950 -0.139989 0.719949 29 6 0 5.240430 0.158452 -1.431407 30 6 0 6.394700 0.201830 -0.638254 31 6 0 7.643010 0.593341 -1.211441 32 1 0 -1.525469 -2.012164 1.018096 33 1 0 -0.376774 1.029777 1.186553 34 1 0 -1.850126 0.392426 1.954134 35 1 0 -0.146598 -2.087155 -1.711234 36 1 0 -1.792585 -2.665246 -1.377400 37 1 0 -0.401459 -3.472666 -0.632650 38 1 0 -1.066344 1.250155 -1.305912 39 1 0 -2.801646 0.105007 -2.520017 40 1 0 -5.984066 -1.468823 0.929542 41 1 0 -5.197500 -0.270215 -3.123571 42 1 0 -3.552452 2.246657 2.318670 43 1 0 3.084735 -1.344371 3.196731 44 1 0 -2.712091 4.513917 -1.074180 45 1 0 5.076447 -0.781685 2.323132 46 1 0 3.134856 -0.257730 -1.474189 47 1 0 7.216282 -0.107162 1.334329 48 1 0 5.295590 0.423078 -2.482030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430789 0.000000 3 F 8.744294 4.675413 0.000000 4 O 4.596448 4.267140 6.292346 0.000000 5 N 5.057606 3.612143 6.180079 2.931941 0.000000 6 N 2.560016 5.332183 8.711735 3.122498 4.813502 7 N 5.914150 4.733269 6.521625 2.773269 1.349552 8 N 7.137813 4.961403 6.343895 4.780265 2.187897 9 N 9.346088 12.853344 15.787544 9.553401 11.119211 10 C 3.849733 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087692 6.363441 2.390083 3.835002 12 C 3.655510 2.960510 6.377746 2.405311 1.448123 13 C 5.008348 2.369553 4.135248 2.417581 2.906493 14 C 3.917822 4.081001 6.375506 2.818225 5.020751 15 C 1.747025 4.142322 7.832112 3.016326 4.302197 16 C 5.222232 1.350359 3.589072 3.734572 3.464958 17 C 6.249097 3.613366 3.610208 2.745099 3.649796 18 C 2.535378 6.254050 9.968216 4.388150 5.656196 19 C 6.530111 2.332573 2.343213 4.864590 4.502659 20 C 7.395736 4.108258 2.353425 4.133856 4.647240 21 C 5.939485 3.806559 6.069523 4.199985 1.340835 22 C 1.710515 6.002069 10.143410 5.125112 5.860024 23 C 7.489788 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634863 11.128080 5.188976 6.619888 25 C 7.055649 5.362884 6.576553 4.014010 2.087965 26 C 4.698511 8.709068 12.423505 6.536750 7.700588 27 C 4.972799 8.080875 11.081287 4.940136 6.762398 28 C 6.072993 9.988245 13.529881 7.465512 8.732891 29 C 6.289768 9.443601 12.303032 6.109428 7.914491 30 C 6.761451 10.323308 13.480004 7.285787 8.832869 31 C 8.185782 11.714728 14.740408 8.513030 10.075012 32 H 2.767353 2.330126 6.071434 3.302950 4.099166 33 H 3.259187 3.891357 7.434654 2.590902 2.072425 34 H 3.393818 2.307412 6.345003 3.353574 2.058697 35 H 4.382712 4.941356 6.929147 2.531638 5.190598 36 H 4.786380 3.889044 5.438901 3.106068 5.164698 37 H 3.829447 4.586897 7.060187 3.847146 5.932797 38 H 5.193323 4.597694 6.379848 0.976566 2.439096 39 H 6.457766 4.491111 4.495514 2.324046 3.846958 40 H 6.933420 2.569971 2.608191 5.837224 5.205951 41 H 8.351464 5.192148 2.596884 4.754372 5.442439 42 H 5.845088 3.433434 6.097841 4.874724 2.130495 43 H 2.445364 6.812375 11.102849 6.169537 6.683948 44 H 7.990106 6.363829 7.067367 4.607839 3.129200 45 H 4.429053 8.668366 12.652919 7.016179 7.901150 46 H 4.904636 7.476999 10.168054 4.044010 6.158889 47 H 6.771538 10.836646 14.517463 8.493783 9.611578 48 H 7.113904 9.932488 12.430946 6.283616 8.258665 6 7 8 9 10 6 N 0.000000 7 N 5.093513 0.000000 8 N 6.964964 2.252696 0.000000 9 N 7.608517 10.731135 12.731682 0.000000 10 C 3.230825 2.969177 4.488004 10.390351 0.000000 11 C 2.494415 4.447411 5.929783 10.046084 1.559951 12 C 3.586928 2.425691 3.605241 10.451323 1.545800 13 C 4.669363 3.409357 4.386122 11.829469 1.533406 14 C 3.018768 5.376485 7.009873 10.085511 2.550037 15 C 1.298392 4.884405 6.488542 8.867629 2.553567 16 C 5.519490 4.295946 4.659786 12.928725 2.574581 17 C 5.495347 3.689003 4.700556 12.221046 2.546864 18 C 1.376529 5.987992 7.756075 6.861727 4.435745 19 C 6.848956 5.214975 5.202579 14.223792 3.864204 20 C 6.830069 4.713901 5.236739 13.572973 3.841964 21 C 6.059085 2.196953 1.323571 12.313797 3.594822 22 C 2.313956 6.459964 7.932484 7.769753 4.805017 23 C 7.391136 5.364097 5.450265 14.493689 4.329297 24 C 2.453196 6.714599 8.615644 5.392295 5.549436 25 C 6.402968 1.322769 1.352565 11.777710 4.116794 26 C 3.743545 7.843950 9.629530 4.830628 6.819667 27 C 2.828232 6.591340 8.674600 4.831245 5.636077 28 C 4.877458 8.717851 10.572008 3.509213 7.924389 29 C 4.213328 7.605166 9.706433 3.509482 6.927482 30 C 5.069920 8.615023 10.611617 2.590980 7.975969 31 C 6.464216 9.753238 11.757003 1.162659 9.295167 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972917 2.730925 4.162128 9.479857 2.159789 34 H 4.067514 3.300840 3.916569 11.131374 2.193584 35 H 2.788841 5.287302 7.161559 9.302567 2.828770 36 H 4.057130 5.499131 6.959138 11.051081 2.764467 37 H 3.250599 6.381101 7.969264 10.119936 3.498861 38 H 3.788690 1.921181 4.050943 9.738509 1.932031 39 H 5.268541 3.538229 4.939751 11.520018 2.709102 40 H 7.580949 6.051505 5.757673 15.062933 4.726879 41 H 7.571710 5.289685 5.822839 13.981953 4.712020 42 H 6.410166 3.226026 2.152633 12.918135 4.004052 43 H 3.358003 7.318840 8.674681 7.741329 5.824188 44 H 7.105736 2.102383 2.149514 11.943370 4.950603 45 H 4.108440 8.208633 9.829430 5.631448 7.095632 46 H 2.446330 5.907435 8.069207 5.650480 4.877409 47 H 5.844271 9.638251 11.411370 3.492060 8.893970 48 H 4.841983 7.788944 9.953397 3.492752 7.268678 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066683 0.000000 15 C 1.504671 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813618 4.486531 17 C 3.570321 3.635426 1.396258 3.628592 4.915797 18 C 3.672370 4.449735 5.905515 4.275581 2.218702 19 C 4.435459 4.400198 2.450309 4.832914 5.824536 20 C 4.744224 4.800176 2.441080 4.681956 6.168686 21 C 4.896073 2.530906 3.609255 6.110983 5.431317 22 C 3.910869 4.571909 6.187056 4.756872 2.436332 23 C 5.069544 5.082687 2.795985 5.174686 6.526000 24 C 4.938420 5.578791 7.044892 5.326000 3.582464 25 C 5.634046 3.474952 4.213437 6.560414 6.142879 26 C 6.168991 6.680551 8.326506 6.619041 4.728366 27 C 5.218579 5.877635 7.077764 5.347080 4.120560 28 C 7.360382 7.819759 9.434159 7.689205 5.975578 29 C 6.580940 7.143369 8.347594 6.620815 5.505693 30 C 7.542186 8.027161 9.448574 7.694576 6.305292 31 C 8.916338 9.352450 10.749052 8.998917 7.715450 32 H 1.094343 2.812472 2.633324 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149374 2.579339 34 H 2.762723 1.089948 2.829994 4.230683 3.124380 35 H 2.165248 4.184883 3.537965 1.091002 2.743760 36 H 2.170609 4.234977 2.692159 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718731 38 H 3.220037 2.409644 2.727075 3.781442 3.745969 39 H 3.761867 3.869268 2.130343 3.645684 4.943534 40 H 5.145141 5.084881 3.426299 5.607618 6.464633 41 H 5.628966 5.707775 3.426356 5.390952 7.026906 42 H 5.086320 2.870353 3.919107 6.387114 5.615763 43 H 4.944826 5.449429 7.188717 5.797006 3.496177 44 H 6.481073 4.457951 5.010553 7.275151 6.979253 45 H 6.356977 6.822716 8.582463 6.942772 4.859619 46 H 4.565034 5.317249 6.248029 4.563400 3.713113 47 H 8.300168 8.702799 10.410593 8.673576 6.872191 48 H 7.043781 7.601249 8.608208 6.936127 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640081 6.814342 0.000000 19 C 1.384615 2.782718 7.998664 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744982 4.286242 6.826280 4.501578 4.967784 22 C 6.654362 7.289139 1.372954 8.007442 8.555816 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917029 7.797099 1.469654 9.266939 9.165014 25 C 4.877268 4.314793 7.252516 5.542623 5.040539 26 C 9.117324 9.143930 2.509723 10.483681 10.510549 27 C 8.133384 7.594752 2.481071 9.430576 8.962064 28 C 10.316494 10.141560 3.778462 11.674492 11.520286 29 C 9.454403 8.763509 3.760529 10.734621 10.120403 30 C 10.473076 9.976411 4.270775 11.793945 11.348622 31 C 11.819635 11.195293 5.699077 13.125802 12.557433 32 H 2.736674 3.856072 4.305599 3.967523 4.822784 33 H 4.135604 4.487382 3.628610 5.466149 5.742831 34 H 2.891524 4.123831 4.787066 4.167586 5.117538 35 H 4.548223 3.839410 4.089523 5.566476 4.988527 36 H 3.347286 3.002398 5.342223 4.128845 3.842417 37 H 4.527546 4.630487 4.294493 5.489175 5.574009 38 H 4.015340 2.893807 4.928731 5.069052 4.213439 39 H 3.351904 1.084164 6.606273 3.866821 2.148143 40 H 2.152417 3.866103 8.650483 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400446 1.084121 42 H 3.676439 4.781579 7.099522 4.361395 5.342857 43 H 7.572925 8.328524 2.219766 8.915306 9.581924 44 H 5.763141 4.862633 7.956959 6.323494 5.493192 45 H 9.229530 9.525920 2.744185 10.600642 10.868661 46 H 7.383898 6.649293 2.668700 8.633467 8.001653 47 H 11.240648 11.165010 4.653936 12.608540 12.543508 48 H 9.803659 8.856465 4.628107 11.027588 10.178062 21 22 23 24 25 21 C 0.000000 22 C 6.865972 0.000000 23 C 5.039463 8.844954 0.000000 24 C 7.828989 2.537099 9.800629 0.000000 25 C 2.089243 7.654422 5.589855 7.956723 0.000000 26 C 8.833094 3.023296 11.093474 1.402923 9.031431 27 C 8.045786 3.775601 9.771816 1.402355 7.827364 28 C 9.883730 4.406699 12.200163 2.424385 9.869845 29 C 9.184113 4.956927 11.006446 2.425259 8.776332 30 C 10.047689 5.215311 12.165923 2.801316 9.757633 31 C 11.279614 6.619985 13.437211 4.229636 10.841219 32 H 4.931868 4.210356 4.841040 5.685565 6.023747 33 H 3.201144 3.814254 6.125417 4.662345 3.870492 34 H 2.644258 4.596325 5.107550 6.056699 4.134341 35 H 6.394956 4.866509 5.723461 4.890038 6.515558 36 H 6.130150 5.780539 4.312257 6.390235 6.560702 37 H 6.992253 4.638547 5.929342 5.349395 7.579654 38 H 3.676305 5.656476 5.115917 5.626753 3.139002 39 H 4.673877 7.271888 3.372240 7.419844 4.259039 40 H 5.013019 8.508880 2.162160 9.982406 6.291573 41 H 5.752842 9.428321 2.144633 9.837037 5.505677 42 H 1.081205 6.933264 5.137441 8.216922 3.149026 43 H 7.602634 1.080619 9.816346 2.947142 8.460836 44 H 3.135009 8.473715 6.176470 8.520940 1.081465 45 H 8.945456 2.725233 11.329850 2.165018 9.368979 46 H 7.481155 4.041487 8.876001 2.146418 7.163450 47 H 10.712494 5.065775 13.185264 3.407462 10.756812 48 H 9.543729 5.899327 11.167058 3.408624 8.917797 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136970 8.074132 7.515918 8.388942 33 H 5.702757 5.023894 6.817065 6.258267 7.061748 34 H 7.053653 6.554355 8.282864 7.860827 8.644880 35 H 6.244504 4.653928 7.180331 5.843041 7.012797 36 H 7.699221 6.337775 8.754296 7.578884 8.706210 37 H 6.537060 5.503380 7.625872 6.756769 7.725913 38 H 6.923151 5.325926 7.787058 6.401794 7.563857 39 H 8.796050 7.039217 9.685848 8.115597 9.387395 40 H 11.140791 10.253474 12.380321 11.584964 12.589000 41 H 11.208843 9.502345 12.145385 10.582890 11.865022 42 H 9.154336 8.590525 10.284724 9.784603 10.576888 43 H 2.914561 4.322616 4.251003 5.322139 5.296577 44 H 9.593341 8.244635 10.320353 9.074154 10.085523 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381991 3.255960 0.000000 34 H 10.009038 2.600696 1.779371 0.000000 35 H 8.253051 3.058782 4.262090 4.741861 0.000000 36 H 9.983806 2.497251 4.715036 4.522365 1.776206 37 H 9.032214 2.474152 4.856140 4.871244 1.774243 38 H 8.734597 4.031691 2.595469 3.460912 3.485377 39 H 10.537631 4.316165 4.524806 4.583233 3.536804 40 H 13.947527 4.492454 6.144166 4.647956 6.436774 41 H 13.010791 5.802724 6.595950 6.117769 5.550457 42 H 11.854683 4.892618 3.584330 2.543418 6.828023 43 H 6.630579 5.142604 4.653970 5.377114 5.922953 44 H 11.073295 6.955244 4.764856 5.186555 7.110678 45 H 4.579426 6.841235 5.857544 7.035062 6.727597 46 H 4.595303 5.568497 4.590073 6.084912 3.764430 47 H 2.674648 8.952499 7.679125 9.101290 8.210227 48 H 2.674653 8.044136 6.782499 8.410811 6.042583 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982825 4.816678 0.000000 39 H 3.161974 4.703487 2.407631 0.000000 40 H 4.931725 6.133623 6.047651 4.950171 0.000000 41 H 4.514281 6.281910 4.762548 2.499037 4.299195 42 H 6.394126 7.165871 4.506811 5.344461 4.652657 43 H 6.815837 5.598870 6.651077 8.332550 9.348732 44 H 7.244157 8.325831 3.662557 4.640792 7.107313 45 H 8.026539 6.781259 7.418370 9.290138 11.169118 46 H 5.484996 4.852785 4.466780 6.038824 9.507860 47 H 9.749715 8.557195 8.798584 10.735915 13.276564 48 H 7.810261 7.145166 6.522386 8.103570 11.935189 41 42 43 44 45 41 H 0.000000 42 H 6.217622 0.000000 43 H 10.473560 7.597284 0.000000 44 H 5.767598 4.166306 9.282425 0.000000 45 H 11.639681 9.144877 2.246488 10.012315 0.000000 46 H 8.494044 8.085656 4.795915 7.557474 4.296970 47 H 13.190961 11.066843 4.697756 11.212844 2.451857 48 H 10.535519 10.230348 6.345084 9.101645 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760234 0.0623325 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4218399661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 8. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2249 2136. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2617 2169. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000486 -0.000002900 -0.000001981 2 9 0.000000325 -0.000002234 -0.000000666 3 9 -0.000000083 0.000001173 -0.000000163 4 8 -0.000000204 0.000001324 0.000000549 5 7 0.000000031 -0.000001101 0.000002762 6 7 0.000000079 -0.000000148 -0.000001317 7 7 -0.000000241 0.000000332 0.000003370 8 7 -0.000000041 -0.000001166 0.000004815 9 7 -0.000000208 0.000002515 -0.000000070 10 6 0.000000045 0.000000010 0.000000090 11 6 0.000000139 -0.000000351 -0.000001561 12 6 0.000000093 -0.000001359 0.000001227 13 6 0.000000023 0.000000344 0.000000011 14 6 0.000000043 0.000001007 -0.000002635 15 6 0.000000176 -0.000000998 -0.000001495 16 6 0.000000050 -0.000000836 -0.000000338 17 6 -0.000000285 0.000001763 0.000000241 18 6 0.000000198 -0.000001056 -0.000001301 19 6 0.000000067 -0.000000555 -0.000000488 20 6 -0.000000278 0.000002058 0.000000299 21 6 -0.000000123 -0.000001671 0.000003540 22 6 0.000000374 -0.000002582 -0.000001678 23 6 -0.000000107 0.000000894 -0.000000140 24 6 0.000000087 -0.000000321 -0.000001081 25 6 -0.000000370 0.000000160 0.000004818 26 6 0.000000333 -0.000001110 -0.000001156 27 6 -0.000000080 0.000001262 -0.000000791 28 6 0.000000131 -0.000000341 -0.000001184 29 6 0.000000047 0.000001983 -0.000000294 30 6 0.000000056 0.000001187 -0.000000588 31 6 -0.000000678 0.000001719 -0.000000051 32 1 0.000000257 -0.000001284 -0.000001978 33 1 0.000000095 -0.000001396 0.000001326 34 1 0.000000230 -0.000002376 0.000000821 35 1 -0.000000095 0.000001924 -0.000002257 36 1 -0.000000020 0.000001431 -0.000002693 37 1 0.000000142 0.000000674 -0.000003800 38 1 -0.000000274 0.000001418 0.000001682 39 1 -0.000000341 0.000002664 0.000000609 40 1 0.000000228 -0.000001475 -0.000000752 41 1 -0.000000403 0.000003195 0.000000517 42 1 0.000000176 -0.000002925 0.000003179 43 1 0.000000517 -0.000003468 -0.000001851 44 1 -0.000000442 0.000001011 0.000005627 45 1 0.000000359 -0.000002338 -0.000001463 46 1 -0.000000225 0.000001860 -0.000000616 47 1 0.000000123 -0.000001068 -0.000000997 48 1 -0.000000411 0.000003153 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005627 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 0.000000435 RMS 0.000000045 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 110 DE= 5.91D-12 DEPred=-1.19D-12 R=-4.99D+00 Trust test=-4.99D+00 RLast= 1.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00034 0.00209 0.00261 0.00371 0.00446 Eigenvalues --- 0.00556 0.01008 0.01233 0.01438 0.01524 Eigenvalues --- 0.01819 0.01931 0.01963 0.02061 0.02074 Eigenvalues --- 0.02137 0.02145 0.02164 0.02172 0.02200 Eigenvalues --- 0.02205 0.02212 0.02221 0.02239 0.02247 Eigenvalues --- 0.02260 0.02269 0.02278 0.02302 0.02489 Eigenvalues --- 0.02522 0.02842 0.02922 0.03895 0.04742 Eigenvalues --- 0.04885 0.04963 0.05531 0.05590 0.05690 Eigenvalues --- 0.05738 0.05919 0.06311 0.06829 0.07145 Eigenvalues --- 0.07461 0.08218 0.09238 0.09266 0.12180 Eigenvalues --- 0.13278 0.13576 0.14840 0.15799 0.15985 Eigenvalues --- 0.15995 0.16003 0.16010 0.16017 0.16034 Eigenvalues --- 0.16041 0.16125 0.16609 0.16815 0.17246 Eigenvalues --- 0.18007 0.18522 0.19663 0.20503 0.21829 Eigenvalues --- 0.22445 0.22585 0.23305 0.23565 0.24156 Eigenvalues --- 0.24434 0.24506 0.24891 0.24997 0.25054 Eigenvalues --- 0.25248 0.25853 0.26011 0.26764 0.27520 Eigenvalues --- 0.28093 0.28276 0.29449 0.31063 0.31704 Eigenvalues --- 0.32172 0.32571 0.33256 0.34453 0.34503 Eigenvalues --- 0.34565 0.34644 0.34784 0.35127 0.35363 Eigenvalues --- 0.35410 0.35428 0.35500 0.35548 0.35596 Eigenvalues --- 0.35686 0.35701 0.36010 0.36138 0.36184 Eigenvalues --- 0.37316 0.41255 0.42281 0.42720 0.42986 Eigenvalues --- 0.43518 0.43742 0.45312 0.46154 0.46378 Eigenvalues --- 0.46886 0.47060 0.47604 0.47780 0.48143 Eigenvalues --- 0.48909 0.49178 0.49621 0.52363 0.53264 Eigenvalues --- 0.53681 0.56040 0.56674 0.57370 0.60897 Eigenvalues --- 0.62597 0.65492 1.26969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.11077611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.41537149D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 -0.00000 0.00000 0.00000 0.00000 2.65394 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 0.00000 -0.00000 -0.00000 2.50119 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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1.86931 A3 2.09774 -0.00000 0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 -0.00000 0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 0.00000 0.00000 0.00000 0.00000 2.27378 A6 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 0.00000 0.00000 0.00000 1.79351 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 1.90863 0.00000 0.00000 -0.00000 -0.00000 1.90863 A14 1.92468 -0.00000 0.00000 0.00000 0.00000 1.92468 A15 1.94170 -0.00000 0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 -0.00000 0.00000 0.00000 0.00000 1.96967 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A19 1.90047 -0.00000 0.00000 0.00000 0.00000 1.90047 A20 1.87278 -0.00000 0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 -0.00000 0.00000 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0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 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 0.000038 0.000004 NO Predicted change in Energy=-7.262850D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750568 -1.701840 2.561310 2 9 0 -3.564240 -1.135619 1.728445 3 9 0 -6.998820 -1.092778 -1.443511 4 8 0 -0.864750 0.296229 -1.249987 5 7 0 -2.135475 2.031954 0.742196 6 7 0 1.550914 -1.020057 0.227151 7 7 0 -1.833420 2.739957 -0.366311 8 7 0 -3.515176 3.729905 0.759006 9 7 0 8.659149 0.912093 -1.677920 10 6 0 -1.554876 -0.207077 -0.135198 11 6 0 -0.884138 -1.560286 0.255161 12 6 0 -1.433943 0.798775 1.032335 13 6 0 -3.029926 -0.450659 -0.476123 14 6 0 -0.801624 -2.504744 -0.945153 15 6 0 0.479658 -1.381956 0.865322 16 6 0 -3.962319 -0.898738 0.460026 17 6 0 -3.507825 -0.232481 -1.769780 18 6 0 2.650888 -0.965787 1.052950 19 6 0 -5.297014 -1.122048 0.166969 20 6 0 -4.838957 -0.442712 -2.115090 21 6 0 -3.139692 2.632633 1.396851 22 6 0 2.402107 -1.304677 2.359955 23 6 0 -5.712476 -0.884485 -1.134343 24 6 0 3.947682 -0.566705 0.488199 25 6 0 -2.690678 3.745936 -0.313085 26 6 0 5.110920 -0.519250 1.271027 27 6 0 4.033247 -0.222280 -0.868506 28 6 0 6.322937 -0.139984 0.719959 29 6 0 5.240407 0.158511 -1.431385 30 6 0 6.394680 0.201874 -0.638235 31 6 0 7.642984 0.593411 -1.211414 32 1 0 -1.525480 -2.012176 1.018091 33 1 0 -0.376747 1.029758 1.186520 34 1 0 -1.850099 0.392430 1.954118 35 1 0 -0.146604 -2.087190 -1.711235 36 1 0 -1.792598 -2.665261 -1.377405 37 1 0 -0.401483 -3.472694 -0.632647 38 1 0 -1.066338 1.250123 -1.305942 39 1 0 -2.801659 0.104977 -2.520022 40 1 0 -5.984068 -1.468782 0.929579 41 1 0 -5.197523 -0.270226 -3.123554 42 1 0 -3.552395 2.246691 2.318658 43 1 0 3.084731 -1.344434 3.196724 44 1 0 -2.712044 4.513905 -1.074225 45 1 0 5.076445 -0.781734 2.323128 46 1 0 3.134836 -0.257683 -1.474171 47 1 0 7.216271 -0.107169 1.334336 48 1 0 5.295562 0.423168 -2.482001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430783 0.000000 3 F 8.744287 4.675412 0.000000 4 O 4.596468 4.267141 6.292345 0.000000 5 N 5.057632 3.612143 6.180080 2.931941 0.000000 6 N 2.560016 5.332170 8.711736 3.122495 4.813472 7 N 5.914179 4.733268 6.521623 2.773267 1.349552 8 N 7.137838 4.961406 6.343905 4.780266 2.187897 9 N 9.346088 12.853314 15.787541 9.553380 11.119126 10 C 3.849746 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087694 6.363441 2.390083 3.835002 12 C 3.655534 2.960510 6.377746 2.405312 1.448123 13 C 5.008352 2.369553 4.135247 2.417581 2.906495 14 C 3.917810 4.081014 6.375519 2.818219 5.020751 15 C 1.747024 4.142315 7.832111 3.016334 4.302193 16 C 5.222229 1.350359 3.589072 3.734572 3.464959 17 C 6.249102 3.613367 3.610208 2.745099 3.649799 18 C 2.535378 6.254034 9.968214 4.388156 5.656173 19 C 6.530105 2.332573 2.343213 4.864590 4.502659 20 C 7.395736 4.108258 2.353425 4.133856 4.647244 21 C 5.939507 3.806563 6.069532 4.199987 1.340835 22 C 1.710516 6.002056 10.143406 5.125128 5.860026 23 C 7.489784 3.587972 1.339272 4.990783 4.982163 24 C 3.975909 7.634844 11.128079 5.188974 6.619845 25 C 7.055677 5.362885 6.576557 4.014010 2.087965 26 C 4.698512 8.709049 12.423504 6.536754 7.700555 27 C 4.972798 8.080851 11.081286 4.940117 6.762327 28 C 6.072995 9.988223 13.529879 7.465508 8.732843 29 C 6.289767 9.443575 12.303030 6.109404 7.914410 30 C 6.761451 10.323282 13.480001 7.285772 8.832799 31 C 8.185782 11.714700 14.740405 8.513011 10.074933 32 H 2.767350 2.330128 6.071427 3.302949 4.099171 33 H 3.259220 3.891356 7.434653 2.590903 2.072425 34 H 3.393836 2.307410 6.345002 3.353574 2.058697 35 H 4.382699 4.941369 6.929170 2.531634 5.190596 36 H 4.786371 3.889065 5.438917 3.106053 5.164698 37 H 3.829427 4.586906 7.060194 3.847143 5.932797 38 H 5.193349 4.597693 6.379847 0.976566 2.439095 39 H 6.457774 4.491111 4.495515 2.324044 3.846961 40 H 6.933411 2.569971 2.608190 5.837224 5.205952 41 H 8.351466 5.192149 2.596884 4.754371 5.442443 42 H 5.845106 3.433440 6.097854 4.874727 2.130495 43 H 2.445365 6.812361 11.102843 6.169556 6.683956 44 H 7.990136 6.363829 7.067369 4.607838 3.129200 45 H 4.429056 8.668351 12.652918 7.016192 7.901138 46 H 4.904633 7.476974 10.168053 4.043979 6.158807 47 H 6.771540 10.836625 14.517461 8.493783 9.611537 48 H 7.113903 9.932460 12.430944 6.283583 8.258568 6 7 8 9 10 6 N 0.000000 7 N 5.093488 0.000000 8 N 6.964932 2.252696 0.000000 9 N 7.608515 10.731049 12.731570 0.000000 10 C 3.230815 2.969176 4.488007 10.390324 0.000000 11 C 2.494415 4.447409 5.929785 10.046083 1.559950 12 C 3.586898 2.425691 3.605242 10.451259 1.545800 13 C 4.669358 3.409357 4.386130 11.829450 1.533407 14 C 3.018779 5.376481 7.009877 10.085532 2.550037 15 C 1.298392 4.884405 6.488538 8.867627 2.553568 16 C 5.519483 4.295945 4.659793 12.928704 2.574582 17 C 5.495348 3.689003 4.700566 12.221037 2.546864 18 C 1.376529 5.987976 7.756047 6.861726 4.435739 19 C 6.848951 5.214973 5.202586 14.223776 3.864204 20 C 6.830071 4.713901 5.236751 13.572969 3.841964 21 C 6.059053 2.196953 1.323571 12.313696 3.594825 22 C 2.313956 6.459975 7.932484 7.769754 4.805021 23 C 7.391135 5.364096 5.450275 14.493681 4.329297 24 C 2.453196 6.714562 8.615593 5.392294 5.549423 25 C 6.402940 1.322769 1.352565 11.777607 4.116795 26 C 3.743545 7.843925 9.629487 4.830627 6.819659 27 C 2.828231 6.591269 8.674518 4.831244 5.636053 28 C 4.877458 8.717809 10.571946 3.509213 7.924376 29 C 4.213327 7.605083 9.706334 3.509481 6.927455 30 C 5.069919 8.614955 10.611529 2.590979 7.975947 31 C 6.464215 9.753159 11.756900 1.162659 9.295141 32 H 3.327774 4.959249 6.082558 10.933731 2.142270 33 H 2.972879 2.730926 4.162127 9.479782 2.159789 34 H 4.067484 3.300840 3.916569 11.131309 2.193583 35 H 2.788849 5.287298 7.161562 9.302585 2.828772 36 H 4.057138 5.499124 6.959144 11.051099 2.764464 37 H 3.250621 6.381098 7.969267 10.119981 3.498861 38 H 3.788681 1.921179 4.050943 9.738467 1.932030 39 H 5.268543 3.538231 4.939761 11.520012 2.709101 40 H 7.580944 6.051503 5.757680 15.062915 4.726880 41 H 7.571715 5.289685 5.822852 13.981956 4.712020 42 H 6.410133 3.226026 2.152633 12.918034 4.004057 43 H 3.358003 7.318858 8.674686 7.741331 5.824194 44 H 7.105710 2.102383 2.149514 11.943263 4.950604 45 H 4.108441 8.208631 9.829411 5.631447 7.095633 46 H 2.446328 5.907349 8.069114 5.650480 4.877377 47 H 5.844270 9.638217 11.411315 3.492059 8.893960 48 H 4.841982 7.788841 9.953278 3.492751 7.268644 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523976 2.526598 0.000000 14 C 1.529563 3.901733 3.066689 0.000000 15 C 1.504672 2.906088 3.870913 2.485992 0.000000 16 C 3.155126 3.098674 1.395172 3.813630 4.486527 17 C 3.570320 3.635427 1.396258 3.628596 4.915799 18 C 3.672370 4.449712 5.905512 4.275587 2.218702 19 C 4.435460 4.400197 2.450309 4.832928 5.824533 20 C 4.744224 4.800177 2.441080 4.681964 6.168687 21 C 4.896075 2.530907 3.609262 6.110989 5.431311 22 C 3.910869 4.571910 6.187057 4.756868 2.436332 23 C 5.069545 5.082687 2.795985 5.174698 6.525999 24 C 4.938420 5.578754 7.044885 5.326012 3.582464 25 C 5.634047 3.474952 4.213440 6.560414 6.142877 26 C 6.168991 6.680523 8.326501 6.619049 4.728366 27 C 5.218579 5.877577 7.077750 5.347102 4.120559 28 C 7.360382 7.819720 9.434150 7.689217 5.975578 29 C 6.580939 7.143305 8.347577 6.620838 5.505691 30 C 7.542185 8.027106 9.448560 7.694594 6.305291 31 C 8.916337 9.352389 10.749035 8.998937 7.715449 32 H 1.094343 2.812477 2.633319 2.149632 2.107390 33 H 2.798786 1.093064 3.463434 4.149368 2.579333 34 H 2.762723 1.089948 2.829994 4.230684 3.124370 35 H 2.165248 4.184879 3.537978 1.091002 2.743758 36 H 2.170609 4.234977 2.692165 1.092994 3.440907 37 H 2.162976 4.699318 4.008230 1.093023 2.718733 38 H 3.220037 2.409645 2.727075 3.781437 3.745975 39 H 3.761865 3.869269 2.130343 3.645682 4.943537 40 H 5.145143 5.084881 3.426299 5.607634 6.464628 41 H 5.628966 5.707776 3.426356 5.390958 7.026909 42 H 5.086324 2.870354 3.919117 6.387123 5.615756 43 H 4.944826 5.449435 7.188719 5.797001 3.496177 44 H 6.481072 4.457951 5.010556 7.275149 6.979253 45 H 6.356978 6.822705 8.582463 6.942775 4.859621 46 H 4.565032 5.317181 6.248010 4.563427 3.713110 47 H 8.300168 8.702766 10.410586 8.673585 6.872191 48 H 7.043780 7.601175 8.608186 6.936155 6.136446 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640072 6.814344 0.000000 19 C 1.384615 2.782718 7.998657 0.000000 20 C 2.758201 1.391168 8.149102 2.424687 0.000000 21 C 3.744989 4.286251 6.826251 4.501586 4.967794 22 C 6.654355 7.289144 1.372954 8.007434 8.555818 23 C 2.367544 2.385241 8.645040 1.386527 1.385664 24 C 7.917017 7.797100 1.469654 9.266930 9.165016 25 C 4.877270 4.314799 7.252496 5.542626 5.040546 26 C 9.117314 9.143933 2.509723 10.483673 10.510552 27 C 8.133368 7.594746 2.481071 9.430565 8.962063 28 C 10.316481 10.141560 3.778463 11.674481 11.520288 29 C 9.454385 8.763502 3.760529 10.734608 10.120401 30 C 10.473059 9.976406 4.270775 11.793932 11.348621 31 C 11.819615 11.195286 5.699076 13.125787 12.557430 32 H 2.736671 3.856064 4.305600 3.967519 4.822777 33 H 4.135604 4.487383 3.628583 5.466148 5.742832 34 H 2.891523 4.123832 4.787039 4.167585 5.117538 35 H 4.548239 3.839425 4.089526 5.566496 4.988546 36 H 3.347305 3.002396 5.342228 4.128865 3.842423 37 H 4.527553 4.630487 4.294507 5.489184 5.574011 38 H 4.015340 2.893807 4.928732 5.069051 4.213438 39 H 3.351904 1.084164 6.606279 3.866821 2.148143 40 H 2.152417 3.866103 8.650473 1.083440 3.410881 41 H 3.842238 2.165457 8.917653 3.400447 1.084121 42 H 3.676449 4.781591 7.099489 4.361406 5.342870 43 H 7.572918 8.328529 2.219766 8.915297 9.581926 44 H 5.763143 4.862637 7.956942 6.323495 5.493197 45 H 9.229523 9.525926 2.744186 10.600636 10.868667 46 H 7.383880 6.649283 2.668699 8.633456 8.001650 47 H 11.240635 11.165011 4.653937 12.608530 12.543511 48 H 9.803638 8.856453 4.628107 11.027574 10.178057 21 22 23 24 25 21 C 0.000000 22 C 6.865968 0.000000 23 C 5.039472 8.844950 0.000000 24 C 7.828938 2.537099 9.800627 0.000000 25 C 2.089243 7.654430 5.589859 7.956679 0.000000 26 C 8.833051 3.023297 11.093471 1.402923 9.031398 27 C 8.045708 3.775601 9.771812 1.402355 7.827285 28 C 9.883670 4.406700 12.200159 2.424385 9.869793 29 C 9.184022 4.956927 11.006441 2.425259 8.776237 30 C 10.047607 5.215312 12.165917 2.801316 9.757553 31 C 11.279520 6.619986 13.437204 4.229635 10.841125 32 H 4.931875 4.210355 4.841033 5.685566 6.023750 33 H 3.201142 3.814258 6.125417 4.662299 3.870493 34 H 2.644259 4.596318 5.107549 6.056659 4.134341 35 H 6.394959 4.866502 5.723482 4.890047 6.515558 36 H 6.130158 5.780536 4.312272 6.390245 6.560699 37 H 6.992258 4.638543 5.929349 5.349421 7.579654 38 H 3.676305 5.656494 5.115916 5.626740 3.139001 39 H 4.673885 7.271897 3.372240 7.419848 4.259046 40 H 5.013025 8.508868 2.162160 9.982395 6.291574 41 H 5.752852 9.428326 2.144633 9.837043 5.505684 42 H 1.081205 6.933254 5.137454 8.216868 3.149026 43 H 7.602635 1.080619 9.816341 2.947143 8.460850 44 H 3.135009 8.473726 6.176473 8.520898 1.081465 45 H 8.945434 2.725235 11.329849 2.165019 9.368970 46 H 7.481069 4.041486 8.875996 2.146418 7.163358 47 H 10.712441 5.065777 13.185261 3.407462 10.756768 48 H 9.543623 5.899327 11.167052 3.408624 8.917680 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716433 3.716603 2.451651 2.451510 1.428320 32 H 6.806952 6.136972 8.074133 7.515919 8.388943 33 H 5.702723 5.023821 6.817018 6.258188 7.061682 34 H 7.053621 6.554299 8.282822 7.860766 8.644825 35 H 6.244508 4.653948 7.180339 5.843062 7.012813 36 H 7.699228 6.337792 8.754305 7.578903 8.706226 37 H 6.537079 5.503422 7.625899 6.756816 7.725952 38 H 6.923148 5.325889 7.787045 6.401749 7.563826 39 H 8.796057 7.039214 9.685852 8.115592 9.387394 40 H 11.140779 10.253462 12.380308 11.584951 12.588985 41 H 11.208851 9.502349 12.145392 10.582894 11.865027 42 H 9.154288 8.590448 10.284660 9.784513 10.576805 43 H 2.914563 4.322616 4.251005 5.322140 5.296578 44 H 9.593311 8.244556 10.320303 9.074057 10.085441 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146737 3.396552 47 H 2.146234 3.872649 1.084704 3.409374 2.159063 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788795 0.000000 33 H 8.381920 3.255966 0.000000 34 H 10.008977 2.600703 1.779371 0.000000 35 H 8.253067 3.058782 4.262079 4.741859 0.000000 36 H 9.983822 2.497253 4.715031 4.522370 1.776206 37 H 9.032256 2.474150 4.856136 4.871245 1.774243 38 H 8.734558 4.031691 2.595470 3.460912 3.485374 39 H 10.537628 4.316157 4.524806 4.583233 3.536814 40 H 13.947510 4.492452 6.144166 4.647955 6.436794 41 H 13.010794 5.802716 6.595951 6.117770 5.550476 42 H 11.854588 4.892627 3.584328 2.543419 6.828029 43 H 6.630580 5.142603 4.653981 5.377111 5.922945 44 H 11.073198 6.955246 4.764856 5.186556 7.110676 45 H 4.579425 6.841236 5.857532 7.035044 6.727595 46 H 4.595302 5.568497 4.589989 6.084849 3.764458 47 H 2.674648 8.952500 7.679087 9.101253 8.210232 48 H 2.674653 8.044137 6.782410 8.410741 6.042610 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.982812 4.816675 0.000000 39 H 3.161961 4.703483 2.407631 0.000000 40 H 4.931750 6.133634 6.047649 4.950171 0.000000 41 H 4.514282 6.281912 4.762547 2.499038 4.299194 42 H 6.394142 7.165878 4.506812 5.344471 4.652667 43 H 6.815833 5.598863 6.651098 8.332561 9.348718 44 H 7.244151 8.325830 3.662555 4.640798 7.107314 45 H 8.026541 6.781266 7.418381 9.290149 11.169107 46 H 5.485016 4.852836 4.466727 6.038816 9.507849 47 H 9.749723 8.557217 8.798575 10.735921 13.276550 48 H 7.810284 7.145220 6.522327 8.103559 11.935175 41 42 43 44 45 41 H 0.000000 42 H 6.217635 0.000000 43 H 10.473565 7.597277 0.000000 44 H 5.767604 4.166306 9.282443 0.000000 45 H 11.639690 9.144848 2.246492 10.012310 0.000000 46 H 8.494046 8.085574 4.795914 7.557381 4.296970 47 H 13.190968 11.066784 4.697758 11.212802 2.451857 48 H 10.535521 10.230245 6.345085 9.101523 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760227 0.0623329 0.0596375 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4227576769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2287 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 102. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3361 2800. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000531 -0.000002874 -0.000001784 2 9 0.000000311 -0.000002222 -0.000000732 3 9 -0.000000278 0.000001137 -0.000000263 4 8 -0.000000180 0.000001444 0.000000623 5 7 -0.000000364 -0.000000803 0.000002869 6 7 -0.000000010 -0.000000228 -0.000001229 7 7 -0.000000161 0.000000238 0.000003580 8 7 -0.000000287 -0.000001244 0.000005046 9 7 -0.000000326 0.000002425 0.000000007 10 6 -0.000000237 0.000000022 0.000000046 11 6 0.000000158 -0.000000399 -0.000001573 12 6 0.000000113 -0.000001398 0.000001200 13 6 -0.000000098 0.000000231 0.000000251 14 6 -0.000000006 0.000001104 -0.000002562 15 6 0.000000231 -0.000000934 -0.000001720 16 6 0.000000385 -0.000000682 -0.000000697 17 6 -0.000000097 0.000001769 0.000000496 18 6 0.000000422 -0.000000992 -0.000001385 19 6 0.000000000 -0.000000591 -0.000000503 20 6 -0.000000156 0.000002131 0.000000112 21 6 0.000000201 -0.000001982 0.000003494 22 6 0.000000340 -0.000002546 -0.000001785 23 6 -0.000000067 0.000000816 0.000000182 24 6 0.000000017 -0.000000302 -0.000001190 25 6 -0.000000172 0.000000231 0.000004498 26 6 -0.000000000 -0.000001176 -0.000001162 27 6 -0.000000134 0.000001175 -0.000000422 28 6 0.000000151 -0.000000453 -0.000000736 29 6 -0.000000486 0.000001952 -0.000000626 30 6 -0.000000241 0.000001074 -0.000000428 31 6 0.000000226 0.000002044 -0.000000522 32 1 0.000000275 -0.000001293 -0.000001997 33 1 0.000000083 -0.000001391 0.000001338 34 1 0.000000257 -0.000002328 0.000000775 35 1 -0.000000112 0.000001886 -0.000002262 36 1 -0.000000005 0.000001404 -0.000002705 37 1 0.000000167 0.000000647 -0.000003818 38 1 -0.000000229 0.000001352 0.000001652 39 1 -0.000000431 0.000002673 0.000000571 40 1 0.000000242 -0.000001484 -0.000000746 41 1 -0.000000422 0.000003204 0.000000482 42 1 0.000000218 -0.000002886 0.000003051 43 1 0.000000528 -0.000003466 -0.000001822 44 1 -0.000000468 0.000001054 0.000005624 45 1 0.000000346 -0.000002322 -0.000001480 46 1 -0.000000137 0.000001882 -0.000000638 47 1 0.000000235 -0.000001057 -0.000000978 48 1 -0.000000335 0.000003158 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005624 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 0.000000474 RMS 0.000000071 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 30 111 DE= -2.36D-11 DEPred=-7.26D-12 R= 3.26D+00 Trust test= 3.26D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00032 0.00185 0.00332 0.00355 0.00456 Eigenvalues --- 0.00550 0.01009 0.01215 0.01435 0.01524 Eigenvalues --- 0.01816 0.01935 0.01957 0.02067 0.02074 Eigenvalues --- 0.02137 0.02149 0.02164 0.02172 0.02202 Eigenvalues --- 0.02205 0.02214 0.02221 0.02239 0.02249 Eigenvalues --- 0.02260 0.02269 0.02277 0.02303 0.02487 Eigenvalues --- 0.02521 0.02824 0.02917 0.03899 0.04730 Eigenvalues --- 0.04861 0.04957 0.05511 0.05591 0.05689 Eigenvalues --- 0.05735 0.05901 0.06323 0.06832 0.07207 Eigenvalues --- 0.07466 0.08207 0.09233 0.09281 0.12218 Eigenvalues --- 0.13208 0.13651 0.14866 0.15812 0.15985 Eigenvalues --- 0.16001 0.16004 0.16012 0.16017 0.16036 Eigenvalues --- 0.16043 0.16117 0.16612 0.16844 0.17216 Eigenvalues --- 0.18001 0.18515 0.19662 0.20535 0.21822 Eigenvalues --- 0.22445 0.22585 0.23293 0.23558 0.24142 Eigenvalues --- 0.24392 0.24478 0.24917 0.24992 0.25042 Eigenvalues --- 0.25231 0.25891 0.26040 0.26726 0.27596 Eigenvalues --- 0.28118 0.28357 0.29432 0.30931 0.31713 Eigenvalues --- 0.32036 0.32543 0.33257 0.34454 0.34502 Eigenvalues --- 0.34562 0.34601 0.34780 0.35111 0.35376 Eigenvalues --- 0.35412 0.35438 0.35505 0.35535 0.35597 Eigenvalues --- 0.35651 0.35697 0.35953 0.36104 0.36161 Eigenvalues --- 0.37396 0.41314 0.42183 0.42701 0.42905 Eigenvalues --- 0.43235 0.43821 0.45336 0.46223 0.46437 Eigenvalues --- 0.46880 0.47025 0.47590 0.47724 0.48164 Eigenvalues --- 0.48878 0.49190 0.50147 0.52210 0.53150 Eigenvalues --- 0.53893 0.55719 0.57111 0.57430 0.60889 Eigenvalues --- 0.62934 0.65471 1.27061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-5.30552472D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08966 0.91034 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 -0.00000 0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 0.00000 -0.00000 0.00000 2.55181 R4 2.53086 0.00000 0.00000 -0.00000 0.00000 2.53086 R5 2.65394 0.00000 -0.00000 0.00000 -0.00000 2.65394 R6 1.84544 -0.00000 -0.00000 0.00000 -0.00000 1.84544 R7 2.55028 0.00000 -0.00000 0.00000 -0.00000 2.55028 R8 2.73656 0.00000 -0.00000 0.00000 0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 0.00000 -0.00000 2.45361 R11 2.60126 0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50119 -0.00000 0.00000 -0.00000 0.00000 2.50119 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 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 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 0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 -0.00000 0.00000 2.61654 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 2.62016 -0.00000 -0.00000 0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61852 0.00000 0.00000 -0.00000 0.00000 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 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65114 -0.00000 -0.00000 0.00000 0.00000 2.65114 R41 2.65007 -0.00000 -0.00000 0.00000 -0.00000 2.65007 R42 2.04367 0.00000 0.00000 -0.00000 0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 0.00000 0.00000 -0.00000 0.00000 2.64785 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69913 0.00000 0.00000 -0.00000 0.00000 2.69913 A1 1.56373 -0.00000 -0.00000 0.00000 -0.00000 1.56373 A2 1.86931 0.00000 0.00000 -0.00000 0.00000 1.86931 A3 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A4 1.91096 0.00000 0.00000 -0.00000 0.00000 1.91096 A5 2.27378 -0.00000 -0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 0.00000 0.00000 -0.00000 0.00000 1.95565 A7 1.79351 -0.00000 -0.00000 0.00000 -0.00000 1.79351 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 1.90863 -0.00000 0.00000 -0.00000 0.00000 1.90863 A14 1.92468 0.00000 -0.00000 0.00000 0.00000 1.92468 A15 1.94170 0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 0.00000 -0.00000 0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 -0.00000 -0.00000 0.00000 0.00000 1.92038 A19 1.90047 -0.00000 -0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 0.00000 0.00000 -0.00000 0.00000 1.87278 A21 1.94431 0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89321 0.00000 -0.00000 0.00000 -0.00000 1.89321 A23 1.87754 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 0.00000 0.00000 -0.00000 0.00000 1.89622 A25 1.94583 -0.00000 0.00000 0.00000 0.00000 1.94583 A26 1.90580 -0.00000 -0.00000 0.00000 0.00000 1.90580 A27 2.14683 -0.00000 -0.00000 0.00000 -0.00000 2.14683 A28 2.10647 0.00000 0.00000 -0.00000 0.00000 2.10647 A29 2.02988 -0.00000 -0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 0.00000 0.00000 -0.00000 0.00000 1.92527 A31 1.93063 0.00000 0.00000 -0.00000 0.00000 1.93063 A32 1.92005 0.00000 0.00000 0.00000 0.00000 1.92005 A33 1.89954 -0.00000 -0.00000 -0.00000 -0.00000 1.89954 A34 1.89642 -0.00000 -0.00000 0.00000 -0.00000 1.89642 A35 1.89118 -0.00000 -0.00000 0.00000 -0.00000 1.89118 A36 1.98258 -0.00000 -0.00000 0.00000 -0.00000 1.98258 A37 2.10891 0.00000 0.00000 -0.00000 -0.00000 2.10891 A38 2.19141 -0.00000 -0.00000 0.00000 0.00000 2.19141 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04281 -0.00000 -0.00000 0.00000 -0.00000 2.04281 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 2.05652 0.00000 0.00000 -0.00000 0.00000 2.05652 A44 2.09267 -0.00000 -0.00000 0.00000 -0.00000 2.09267 A45 2.00047 -0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07748 0.00000 0.00000 -0.00000 0.00000 2.07748 A47 2.20524 -0.00000 -0.00000 0.00000 0.00000 2.20524 A48 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 A49 2.11054 -0.00000 -0.00000 0.00000 -0.00000 2.11054 A50 2.12402 0.00000 0.00000 -0.00000 0.00000 2.12402 A51 2.06654 -0.00000 0.00000 -0.00000 0.00000 2.06654 A52 2.12154 0.00000 -0.00000 -0.00000 -0.00000 2.12154 A53 2.09510 0.00000 -0.00000 0.00000 0.00000 2.09510 A54 1.92684 0.00000 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2.11038 A73 2.07364 0.00000 0.00000 -0.00000 0.00000 2.07364 A74 2.09917 -0.00000 -0.00000 0.00000 -0.00000 2.09917 A75 2.09104 -0.00000 -0.00000 0.00000 0.00000 2.09104 A76 2.09886 0.00000 0.00000 -0.00000 -0.00000 2.09886 A77 2.09329 0.00000 0.00000 0.00000 0.00000 2.09329 A78 2.09019 -0.00000 -0.00000 0.00000 -0.00000 2.09019 A79 2.10002 0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09297 -0.00000 -0.00000 0.00000 0.00000 2.09297 A81 2.09270 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A82 2.09460 0.00000 0.00000 -0.00000 0.00000 2.09460 A83 2.09588 0.00000 -0.00000 0.00000 0.00000 2.09588 A84 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 A85 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00702 -0.00000 0.00000 -0.00000 0.00000 0.00703 D2 3.12438 -0.00000 -0.00000 0.00000 0.00000 3.12438 D3 -0.00388 -0.00000 -0.00000 0.00000 0.00000 -0.00388 D4 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D5 -2.81044 -0.00000 0.00000 -0.00000 -0.00000 -2.81044 D6 -0.73040 -0.00000 0.00000 -0.00000 -0.00000 -0.73040 D7 1.39089 0.00000 0.00000 -0.00000 -0.00000 1.39089 D8 3.10532 -0.00000 -0.00000 0.00000 -0.00000 3.10532 D9 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D10 -0.98486 -0.00000 -0.00000 0.00000 -0.00000 -0.98486 D11 1.10143 -0.00000 -0.00000 0.00000 -0.00000 1.10143 D12 -3.12233 -0.00000 -0.00000 0.00000 -0.00000 -3.12233 D13 2.11175 -0.00000 -0.00001 0.00000 -0.00000 2.11175 D14 -2.08514 -0.00000 -0.00001 0.00000 -0.00000 -2.08514 D15 -0.02571 -0.00000 -0.00001 0.00000 -0.00000 -0.02572 D16 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D17 -3.13950 -0.00000 -0.00000 0.00000 0.00000 -3.13949 D18 -3.10565 0.00000 0.00000 -0.00000 0.00000 -3.10565 D19 0.04333 -0.00000 0.00000 0.00000 0.00000 0.04334 D20 -0.00805 0.00000 0.00000 -0.00000 -0.00000 -0.00805 D21 -3.12406 0.00000 0.00000 -0.00000 -0.00000 -3.12406 D22 0.00504 -0.00000 -0.00000 0.00000 0.00000 0.00504 D23 -3.13749 -0.00000 -0.00000 0.00000 -0.00000 -3.13749 D24 0.00514 0.00000 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0.00000 -0.00000 -3.11720 D61 1.06342 -0.00000 -0.00000 0.00000 -0.00000 1.06342 D62 -1.02533 -0.00000 -0.00000 0.00000 -0.00000 -1.02534 D63 1.91819 -0.00000 -0.00002 0.00002 -0.00001 1.91818 D64 -1.25070 -0.00000 -0.00002 0.00002 -0.00001 -1.25071 D65 -2.18488 -0.00000 -0.00002 0.00002 -0.00001 -2.18489 D66 0.92941 -0.00000 -0.00002 0.00002 -0.00001 0.92941 D67 -0.11972 -0.00000 -0.00002 0.00002 -0.00001 -0.11973 D68 2.99457 -0.00000 -0.00002 0.00002 -0.00001 2.99456 D69 -0.00176 0.00000 0.00000 -0.00000 0.00000 -0.00176 D70 3.14074 0.00000 0.00000 -0.00000 0.00000 3.14074 D71 3.13600 -0.00000 0.00000 -0.00000 0.00000 3.13600 D72 -0.00469 0.00000 0.00000 -0.00000 0.00000 -0.00468 D73 -3.14149 -0.00000 -0.00000 0.00000 -0.00000 -3.14149 D74 0.00842 -0.00000 -0.00000 0.00000 -0.00000 0.00842 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 0.00300 0.00000 -0.00000 0.00000 -0.00000 0.00300 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 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 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D86 3.13871 -0.00000 -0.00000 -0.00000 -0.00000 3.13870 D87 -3.14025 0.00000 0.00000 -0.00000 0.00000 -3.14025 D88 -0.00188 0.00000 0.00000 -0.00000 -0.00000 -0.00188 D89 -3.11782 0.00000 -0.00000 -0.00002 -0.00003 -3.11784 D90 0.02404 -0.00000 -0.00001 -0.00002 -0.00003 0.02401 D91 0.02272 -0.00000 -0.00001 -0.00002 -0.00003 0.02270 D92 -3.11861 -0.00000 -0.00001 -0.00002 -0.00003 -3.11864 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 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 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 3.13805 0.00000 0.00000 -0.00000 0.00000 3.13805 D101 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D102 0.00216 -0.00000 -0.00000 -0.00000 -0.00000 0.00215 D103 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D104 -3.13970 0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D105 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D106 0.00074 0.00000 0.00000 -0.00000 0.00000 0.00074 D107 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D108 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D109 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D111 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D112 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D113 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D114 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 -0.00000 0.00000 3.14041 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D118 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D119 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 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 0.000021 0.000004 NO Predicted change in Energy=-8.562063D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750569 -1.701829 2.561308 2 9 0 -3.564241 -1.135627 1.728440 3 9 0 -6.998816 -1.092781 -1.443521 4 8 0 -0.864750 0.296242 -1.249981 5 7 0 -2.135484 2.031954 0.742208 6 7 0 1.550916 -1.020054 0.227147 7 7 0 -1.833430 2.739963 -0.366294 8 7 0 -3.515194 3.729897 0.759023 9 7 0 8.659160 0.912063 -1.677926 10 6 0 -1.554877 -0.207071 -0.135196 11 6 0 -0.884136 -1.560281 0.255158 12 6 0 -1.433948 0.798775 1.032342 13 6 0 -3.029926 -0.450656 -0.476124 14 6 0 -0.801621 -2.504734 -0.945159 15 6 0 0.479659 -1.381950 0.865319 16 6 0 -3.962319 -0.898741 0.460021 17 6 0 -3.507824 -0.232473 -1.769781 18 6 0 2.650890 -0.965782 1.052947 19 6 0 -5.297012 -1.122053 0.166961 20 6 0 -4.838954 -0.442706 -2.115094 21 6 0 -3.139706 2.632624 1.396863 22 6 0 2.402108 -1.304668 2.359953 23 6 0 -5.712474 -0.884486 -1.134350 24 6 0 3.947685 -0.566704 0.488196 25 6 0 -2.690694 3.745937 -0.313065 26 6 0 5.110916 -0.519219 1.271032 27 6 0 4.033259 -0.222316 -0.868518 28 6 0 6.322935 -0.139960 0.719963 29 6 0 5.240421 0.158467 -1.431398 30 6 0 6.394688 0.201860 -0.638239 31 6 0 7.642994 0.593388 -1.211420 32 1 0 -1.525477 -2.012174 1.018086 33 1 0 -0.376753 1.029761 1.186529 34 1 0 -1.850104 0.392425 1.954123 35 1 0 -0.146603 -2.087175 -1.711242 36 1 0 -1.792595 -2.665254 -1.377410 37 1 0 -0.401475 -3.472684 -0.632657 38 1 0 -1.066342 1.250135 -1.305933 39 1 0 -2.801657 0.104991 -2.520021 40 1 0 -5.984067 -1.468793 0.929569 41 1 0 -5.197519 -0.270216 -3.123557 42 1 0 -3.552409 2.246675 2.318668 43 1 0 3.084731 -1.344425 3.196723 44 1 0 -2.712062 4.513910 -1.074202 45 1 0 5.076434 -0.781670 2.323141 46 1 0 3.134853 -0.257743 -1.474189 47 1 0 7.216264 -0.107121 1.334347 48 1 0 5.295582 0.423094 -2.482020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430783 0.000000 3 F 8.744288 4.675412 0.000000 4 O 4.596463 4.267141 6.292345 0.000000 5 N 5.057624 3.612141 6.180079 2.931941 0.000000 6 N 2.560016 5.332173 8.711736 3.122497 4.813480 7 N 5.914171 4.733266 6.521622 2.773268 1.349552 8 N 7.137830 4.961401 6.343899 4.780265 2.187897 9 N 9.346088 12.853323 15.787545 9.553389 11.119153 10 C 3.849742 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087694 6.363441 2.390083 3.835002 12 C 3.655526 2.960509 6.377746 2.405312 1.448123 13 C 5.008350 2.369553 4.135248 2.417581 2.906494 14 C 3.917814 4.081011 6.375516 2.818221 5.020751 15 C 1.747024 4.142316 7.832111 3.016332 4.302194 16 C 5.222229 1.350359 3.589072 3.734572 3.464957 17 C 6.249100 3.613367 3.610208 2.745099 3.649799 18 C 2.535378 6.254037 9.968215 4.388155 5.656178 19 C 6.530105 2.332573 2.343213 4.864590 4.502658 20 C 7.395735 4.108258 2.353425 4.133856 4.647243 21 C 5.939499 3.806558 6.069527 4.199986 1.340835 22 C 1.710515 6.002058 10.143406 5.125124 5.860024 23 C 7.489784 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634848 11.128080 5.188976 6.619856 25 C 7.055669 5.362881 6.576553 4.014010 2.087965 26 C 4.698512 8.709049 12.423502 6.536748 7.700549 27 C 4.972798 8.080862 11.081291 4.940132 6.762364 28 C 6.072994 9.988225 13.529878 7.465506 8.732844 29 C 6.289768 9.443586 12.303036 6.109420 7.914449 30 C 6.761451 10.323289 13.480004 7.285779 8.832820 31 C 8.185782 11.714708 14.740408 8.513019 10.074958 32 H 2.767351 2.330128 6.071428 3.302949 4.099169 33 H 3.259211 3.891356 7.434654 2.590902 2.072425 34 H 3.393829 2.307410 6.345003 3.353574 2.058697 35 H 4.382704 4.941366 6.929164 2.531635 5.190596 36 H 4.786373 3.889061 5.438914 3.106058 5.164699 37 H 3.829432 4.586905 7.060194 3.847144 5.932797 38 H 5.193343 4.597693 6.379847 0.976566 2.439096 39 H 6.457772 4.491112 4.495514 2.324046 3.846961 40 H 6.933411 2.569971 2.608191 5.837224 5.205950 41 H 8.351464 5.192149 2.596884 4.754371 5.442442 42 H 5.845098 3.433435 6.097849 4.874726 2.130495 43 H 2.445364 6.812362 11.102843 6.169552 6.683953 44 H 7.990129 6.363825 7.067364 4.607839 3.129200 45 H 4.429055 8.668346 12.652913 7.016179 7.901114 46 H 4.904634 7.476990 10.168062 4.044008 6.158863 47 H 6.771539 10.836624 14.517458 8.493777 9.611528 48 H 7.113903 9.932475 12.430953 6.283606 8.258622 6 7 8 9 10 6 N 0.000000 7 N 5.093496 0.000000 8 N 6.964941 2.252696 0.000000 9 N 7.608516 10.731079 12.731607 0.000000 10 C 3.230818 2.969176 4.488006 10.390334 0.000000 11 C 2.494415 4.447410 5.929783 10.046084 1.559950 12 C 3.586906 2.425691 3.605242 10.451278 1.545800 13 C 4.669360 3.409356 4.386125 11.829458 1.533406 14 C 3.018776 5.376482 7.009875 10.085526 2.550037 15 C 1.298392 4.884406 6.488539 8.867628 2.553568 16 C 5.519485 4.295943 4.659787 12.928711 2.574581 17 C 5.495349 3.689003 4.700562 12.221043 2.546864 18 C 1.376529 5.987981 7.756055 6.861726 4.435741 19 C 6.848953 5.214972 5.202580 14.223783 3.864204 20 C 6.830071 4.713900 5.236746 13.572974 3.841964 21 C 6.059061 2.196953 1.323571 12.313728 3.594824 22 C 2.313956 6.459972 7.932483 7.769754 4.805020 23 C 7.391136 5.364095 5.450269 14.493686 4.329297 24 C 2.453196 6.714573 8.615608 5.392295 5.549427 25 C 6.402949 1.322769 1.352565 11.777643 4.116794 26 C 3.743545 7.843918 9.629482 4.830627 6.819656 27 C 2.828231 6.591310 8.674562 4.831245 5.636067 28 C 4.877458 8.717810 10.571950 3.509213 7.924375 29 C 4.213328 7.605126 9.706383 3.509482 6.927469 30 C 5.069920 8.614978 10.611557 2.590979 7.975955 31 C 6.464215 9.753186 11.756934 1.162659 9.295150 32 H 3.327774 4.959249 6.082555 10.933731 2.142270 33 H 2.972888 2.730926 4.162128 9.479804 2.159789 34 H 4.067491 3.300840 3.916569 11.131327 2.193584 35 H 2.788848 5.287299 7.161560 9.302581 2.828771 36 H 4.057136 5.499127 6.959142 11.051095 2.764466 37 H 3.250614 6.381099 7.969266 10.119966 3.498861 38 H 3.788685 1.921180 4.050943 9.738483 1.932030 39 H 5.268544 3.538231 4.939758 11.520019 2.709102 40 H 7.580945 6.051501 5.757673 15.062921 4.726879 41 H 7.571714 5.289685 5.822847 13.981959 4.712020 42 H 6.410141 3.226026 2.152633 12.918064 4.004055 43 H 3.358003 7.318854 8.674684 7.741331 5.824193 44 H 7.105719 2.102383 2.149514 11.943303 4.950603 45 H 4.108442 8.208604 9.829384 5.631447 7.095623 46 H 2.446328 5.907412 8.069179 5.650480 4.877401 47 H 5.844271 9.638207 11.411306 3.492059 8.893956 48 H 4.841982 7.788902 9.953346 3.492752 7.268664 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901733 3.066688 0.000000 15 C 1.504672 2.906089 3.870913 2.485992 0.000000 16 C 3.155125 3.098673 1.395172 3.813628 4.486528 17 C 3.570320 3.635427 1.396258 3.628595 4.915798 18 C 3.672370 4.449717 5.905513 4.275586 2.218702 19 C 4.435460 4.400197 2.450309 4.832925 5.824533 20 C 4.744224 4.800177 2.441080 4.681962 6.168687 21 C 4.896073 2.530906 3.609258 6.110987 5.431311 22 C 3.910869 4.571908 6.187056 4.756869 2.436331 23 C 5.069544 5.082687 2.795985 5.174696 6.525999 24 C 4.938420 5.578763 7.044887 5.326009 3.582464 25 C 5.634046 3.474952 4.213438 6.560414 6.142878 26 C 6.168992 6.680518 8.326498 6.619054 4.728366 27 C 5.218579 5.877605 7.077760 5.347090 4.120559 28 C 7.360382 7.819721 9.434149 7.689219 5.975579 29 C 6.580939 7.143333 8.347588 6.620826 5.505692 30 C 7.542186 8.027122 9.448566 7.694590 6.305291 31 C 8.916338 9.352407 10.749042 8.998932 7.715450 32 H 1.094343 2.812475 2.633320 2.149632 2.107390 33 H 2.798787 1.093064 3.463434 4.149369 2.579335 34 H 2.762723 1.089948 2.829994 4.230684 3.124372 35 H 2.165248 4.184880 3.537974 1.091002 2.743759 36 H 2.170609 4.234978 2.692165 1.092994 3.440907 37 H 2.162976 4.699318 4.008230 1.093024 2.718732 38 H 3.220037 2.409645 2.727074 3.781439 3.745974 39 H 3.761866 3.869270 2.130343 3.645682 4.943537 40 H 5.145143 5.084881 3.426299 5.607631 6.464629 41 H 5.628966 5.707776 3.426356 5.390956 7.026908 42 H 5.086321 2.870353 3.919113 6.387119 5.615756 43 H 4.944826 5.449432 7.188718 5.797002 3.496176 44 H 6.481072 4.457951 5.010553 7.275149 6.979254 45 H 6.356979 6.822686 8.582455 6.942786 4.859621 46 H 4.565032 5.317224 6.248028 4.563406 3.713111 47 H 8.300169 8.702759 10.410582 8.673591 6.872191 48 H 7.043780 7.601214 8.608202 6.936138 6.136447 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640074 6.814344 0.000000 19 C 1.384615 2.782718 7.998659 0.000000 20 C 2.758201 1.391168 8.149102 2.424687 0.000000 21 C 3.744984 4.286248 6.826258 4.501581 4.967790 22 C 6.654356 7.289142 1.372954 8.007435 8.555817 23 C 2.367544 2.385241 8.645041 1.386527 1.385664 24 C 7.917020 7.797101 1.469654 9.266932 9.165016 25 C 4.877267 4.314796 7.252503 5.542621 5.040542 26 C 9.117312 9.143929 2.509723 10.483671 10.510549 27 C 8.133378 7.594755 2.481071 9.430573 8.962070 28 C 10.316481 10.141558 3.778463 11.674481 11.520286 29 C 9.454395 8.763511 3.760529 10.734617 10.120408 30 C 10.473065 9.976410 4.270775 11.793937 11.348624 31 C 11.819621 11.195291 5.699077 13.125793 12.557434 32 H 2.736671 3.856065 4.305600 3.967519 4.822778 33 H 4.135604 4.487383 3.628589 5.466148 5.742832 34 H 2.891523 4.123833 4.787044 4.167586 5.117539 35 H 4.548235 3.839420 4.089527 5.566491 4.988540 36 H 3.347301 3.002398 5.342228 4.128861 3.842422 37 H 4.527553 4.630488 4.294503 5.489183 5.574011 38 H 4.015339 2.893807 4.928733 5.069050 4.213438 39 H 3.351904 1.084164 6.606279 3.866821 2.148143 40 H 2.152417 3.866103 8.650475 1.083440 3.410881 41 H 3.842238 2.165457 8.917652 3.400446 1.084121 42 H 3.676444 4.781587 7.099496 4.361400 5.342866 43 H 7.572918 8.328528 2.219766 8.915298 9.581925 44 H 5.763139 4.862634 7.956948 6.323491 5.493193 45 H 9.229517 9.525918 2.744186 10.600631 10.868660 46 H 7.383895 6.649299 2.668699 8.633468 8.001661 47 H 11.240633 11.165007 4.653937 12.608527 12.543506 48 H 9.803652 8.856467 4.628107 11.027586 10.178069 21 22 23 24 25 21 C 0.000000 22 C 6.865967 0.000000 23 C 5.039468 8.844950 0.000000 24 C 7.828952 2.537099 9.800628 0.000000 25 C 2.089243 7.654428 5.589855 7.956693 0.000000 26 C 8.833047 3.023297 11.093469 1.402923 9.031392 27 C 8.045748 3.775602 9.771819 1.402355 7.827330 28 C 9.883673 4.406700 12.200159 2.424385 9.869795 29 C 9.184065 4.956927 11.006448 2.425259 8.776286 30 C 10.047632 5.215312 12.165921 2.801316 9.757580 31 C 11.279549 6.619986 13.437208 4.229636 10.841158 32 H 4.931871 4.210355 4.841034 5.685566 6.023748 33 H 3.201143 3.814256 6.125417 4.662310 3.870493 34 H 2.644258 4.596317 5.107550 6.056668 4.134341 35 H 6.394958 4.866506 5.723476 4.890047 6.515558 36 H 6.130156 5.780537 4.312270 6.390243 6.560700 37 H 6.992256 4.638544 5.929348 5.349414 7.579653 38 H 3.676305 5.656490 5.115916 5.626746 3.139002 39 H 4.673884 7.271895 3.372240 7.419849 4.259044 40 H 5.013020 8.508869 2.162160 9.982398 6.291570 41 H 5.752849 9.428324 2.144633 9.837043 5.505680 42 H 1.081205 6.933254 5.137449 8.216881 3.149026 43 H 7.602633 1.080619 9.816341 2.947143 8.460847 44 H 3.135009 8.473724 6.176468 8.520913 1.081465 45 H 8.945410 2.725235 11.329844 2.165019 9.368943 46 H 7.481127 4.041487 8.876007 2.146418 7.163425 47 H 10.712433 5.065776 13.185258 3.407462 10.756758 48 H 9.543681 5.899328 11.167062 3.408624 8.917750 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787951 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451651 2.451510 1.428320 32 H 6.806953 6.136971 8.074134 7.515918 8.388943 33 H 5.702718 5.023855 6.817020 6.258222 7.061700 34 H 7.053617 6.554324 8.282823 7.860791 8.644839 35 H 6.244514 4.653937 7.180344 5.843052 7.012810 36 H 7.699232 6.337783 8.754308 7.578894 8.706222 37 H 6.537083 5.503398 7.625899 6.756792 7.725939 38 H 6.923141 5.325915 7.787042 6.401776 7.563838 39 H 8.796053 7.039224 9.685850 8.115602 9.387398 40 H 11.140778 10.253469 12.380308 11.584959 12.588990 41 H 11.208847 9.502355 12.145389 10.582900 11.865029 42 H 9.154284 8.590485 10.284664 9.784553 10.576829 43 H 2.914563 4.322617 4.251005 5.322140 5.296578 44 H 9.593305 8.244604 10.320306 9.074109 10.085471 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146737 3.396552 47 H 2.146234 3.872648 1.084704 3.409374 2.159063 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788795 0.000000 33 H 8.381940 3.255965 0.000000 34 H 10.008994 2.600701 1.779371 0.000000 35 H 8.253064 3.058782 4.262081 4.741860 0.000000 36 H 9.983819 2.497252 4.715033 4.522370 1.776206 37 H 9.032242 2.474151 4.856137 4.871245 1.774243 38 H 8.734573 4.031691 2.595470 3.460912 3.485375 39 H 10.537633 4.316159 4.524807 4.583235 3.536810 40 H 13.947516 4.492452 6.144165 4.647956 6.436789 41 H 13.010797 5.802717 6.595951 6.117771 5.550470 42 H 11.854616 4.892623 3.584328 2.543418 6.828026 43 H 6.630580 5.142603 4.653978 5.377109 5.922948 44 H 11.073233 6.955244 4.764857 5.186556 7.110676 45 H 4.579425 6.841238 5.857510 7.035027 6.727608 46 H 4.595302 5.568496 4.590040 6.084886 3.764436 47 H 2.674648 8.952501 7.679079 9.101247 8.210240 48 H 2.674653 8.044136 6.782454 8.410775 6.042594 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.982817 4.816676 0.000000 39 H 3.161965 4.703485 2.407631 0.000000 40 H 4.931745 6.133633 6.047649 4.950171 0.000000 41 H 4.514283 6.281912 4.762547 2.499037 4.299195 42 H 6.394137 7.165875 4.506812 5.344469 4.652661 43 H 6.815834 5.598864 6.651094 8.332559 9.348719 44 H 7.244153 8.325830 3.662556 4.640796 7.107309 45 H 8.026551 6.781283 7.418362 9.290141 11.169103 46 H 5.485000 4.852797 4.466771 6.038833 9.507860 47 H 9.749729 8.557223 8.798567 10.735916 13.276548 48 H 7.810270 7.145187 6.522366 8.103575 11.935186 41 42 43 44 45 41 H 0.000000 42 H 6.217631 0.000000 43 H 10.473563 7.597277 0.000000 44 H 5.767600 4.166306 9.282440 0.000000 45 H 11.639683 9.144825 2.246490 10.012281 0.000000 46 H 8.494056 8.085626 4.795915 7.557452 4.296970 47 H 13.190963 11.066777 4.697757 11.212791 2.451856 48 H 10.535531 10.230299 6.345085 9.101598 4.958735 46 47 48 46 H 0.000000 47 H 4.956659 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760231 0.0623328 0.0596375 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4225025896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2309 1804. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3184 2883. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000447 -0.000002892 -0.000001896 2 9 0.000000319 -0.000002239 -0.000000684 3 9 -0.000000120 0.000001158 -0.000000190 4 8 -0.000000201 0.000001346 0.000000574 5 7 -0.000000118 -0.000001001 0.000002730 6 7 0.000000103 -0.000000189 -0.000001262 7 7 -0.000000218 0.000000302 0.000003444 8 7 -0.000000174 -0.000001181 0.000004889 9 7 -0.000000402 0.000002431 0.000000012 10 6 -0.000000006 0.000000070 0.000000067 11 6 0.000000184 -0.000000422 -0.000001561 12 6 0.000000107 -0.000001313 0.000001193 13 6 -0.000000011 0.000000304 0.000000048 14 6 0.000000022 0.000001032 -0.000002637 15 6 0.000000217 -0.000000953 -0.000001555 16 6 0.000000130 -0.000000800 -0.000000413 17 6 -0.000000254 0.000001771 0.000000291 18 6 0.000000223 -0.000001031 -0.000001394 19 6 0.000000058 -0.000000566 -0.000000486 20 6 -0.000000243 0.000002072 0.000000264 21 6 0.000000006 -0.000001760 0.000003540 22 6 0.000000438 -0.000002534 -0.000001729 23 6 -0.000000107 0.000000882 -0.000000082 24 6 0.000000110 -0.000000306 -0.000001094 25 6 -0.000000246 0.000000129 0.000004754 26 6 0.000000096 -0.000001169 -0.000001177 27 6 -0.000000181 0.000001207 -0.000000560 28 6 0.000000071 -0.000000500 -0.000000663 29 6 -0.000000481 0.000001964 -0.000000576 30 6 -0.000000269 0.000001079 -0.000000452 31 6 0.000000352 0.000002055 -0.000000514 32 1 0.000000265 -0.000001290 -0.000001974 33 1 0.000000093 -0.000001396 0.000001339 34 1 0.000000224 -0.000002374 0.000000808 35 1 -0.000000105 0.000001918 -0.000002248 36 1 -0.000000024 0.000001430 -0.000002696 37 1 0.000000143 0.000000667 -0.000003801 38 1 -0.000000262 0.000001399 0.000001689 39 1 -0.000000352 0.000002668 0.000000614 40 1 0.000000229 -0.000001481 -0.000000748 41 1 -0.000000409 0.000003194 0.000000511 42 1 0.000000169 -0.000002914 0.000003144 43 1 0.000000550 -0.000003456 -0.000001859 44 1 -0.000000456 0.000001026 0.000005630 45 1 0.000000321 -0.000002365 -0.000001503 46 1 -0.000000152 0.000001901 -0.000000621 47 1 0.000000255 -0.000001072 -0.000001001 48 1 -0.000000340 0.000003198 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 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 0.000000518 RMS 0.000000053 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 30 112 DE= -5.00D-12 DEPred=-8.56D-12 R= 5.84D-01 Trust test= 5.84D-01 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00044 0.00192 0.00264 0.00357 0.00447 Eigenvalues --- 0.00553 0.01004 0.01221 0.01440 0.01522 Eigenvalues --- 0.01816 0.01934 0.01956 0.02054 0.02074 Eigenvalues --- 0.02134 0.02138 0.02164 0.02171 0.02199 Eigenvalues --- 0.02205 0.02211 0.02225 0.02239 0.02247 Eigenvalues --- 0.02260 0.02269 0.02277 0.02302 0.02486 Eigenvalues --- 0.02520 0.02820 0.02900 0.03888 0.04764 Eigenvalues --- 0.04892 0.04962 0.05527 0.05576 0.05680 Eigenvalues --- 0.05747 0.05905 0.06315 0.06787 0.07127 Eigenvalues --- 0.07463 0.08189 0.09122 0.09253 0.11956 Eigenvalues --- 0.12899 0.13299 0.14521 0.15797 0.15986 Eigenvalues --- 0.15998 0.16004 0.16011 0.16017 0.16034 Eigenvalues --- 0.16039 0.16119 0.16649 0.16788 0.17189 Eigenvalues --- 0.17907 0.18472 0.19450 0.20465 0.21820 Eigenvalues --- 0.22448 0.22587 0.23257 0.23542 0.24133 Eigenvalues --- 0.24399 0.24461 0.24890 0.24992 0.25055 Eigenvalues --- 0.25238 0.25874 0.25936 0.26708 0.27529 Eigenvalues --- 0.28018 0.28218 0.29435 0.30875 0.31598 Eigenvalues --- 0.31814 0.32429 0.33234 0.34452 0.34501 Eigenvalues --- 0.34565 0.34637 0.34780 0.35109 0.35364 Eigenvalues --- 0.35411 0.35439 0.35496 0.35532 0.35598 Eigenvalues --- 0.35646 0.35707 0.35932 0.36149 0.36170 Eigenvalues --- 0.37413 0.41361 0.42177 0.42464 0.42958 Eigenvalues --- 0.43186 0.43715 0.45245 0.46253 0.46403 Eigenvalues --- 0.46884 0.46914 0.47597 0.47723 0.48138 Eigenvalues --- 0.48833 0.49040 0.49513 0.52327 0.53172 Eigenvalues --- 0.53858 0.55950 0.56771 0.57495 0.60784 Eigenvalues --- 0.62706 0.65402 1.27018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.19209066D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40800 0.59200 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 -0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 0.00000 -0.00000 0.00000 0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 0.00000 0.00000 2.53086 R5 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 0.00000 -0.00000 0.00000 0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 -0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 -0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 0.00000 -0.00000 0.00000 0.00000 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65114 -0.00000 -0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 0.00000 -0.00000 0.00000 0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 0.00000 -0.00000 0.00000 0.00000 2.64785 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69913 0.00000 -0.00000 0.00000 0.00000 2.69914 A1 1.56373 -0.00000 0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 -0.00000 0.00000 0.00000 1.86931 A3 2.09774 -0.00000 -0.00000 0.00000 0.00000 2.09774 A4 1.91096 0.00000 -0.00000 0.00000 0.00000 1.91096 A5 2.27378 0.00000 0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 -0.00000 -0.00000 0.00000 0.00000 1.95565 A7 1.79351 -0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90863 -0.00000 -0.00000 -0.00000 -0.00000 1.90863 A14 1.92468 -0.00000 -0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 -0.00000 -0.00000 0.00000 0.00000 1.94170 A16 1.96967 0.00000 0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 -0.00000 -0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 0.00000 0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 -0.00000 0.00000 0.00000 1.87278 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 0.00000 0.00000 -0.00000 -0.00000 1.89321 A23 1.87753 0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 0.00000 -0.00000 0.00000 0.00000 1.89622 A25 1.94583 0.00000 -0.00000 0.00000 0.00000 1.94583 A26 1.90580 -0.00000 -0.00000 -0.00000 -0.00000 1.90580 A27 2.14683 -0.00000 0.00000 0.00000 0.00000 2.14683 A28 2.10647 0.00000 -0.00000 0.00000 0.00000 2.10647 A29 2.02988 -0.00000 0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 0.00000 -0.00000 0.00000 0.00000 1.92527 A31 1.93063 0.00000 -0.00000 0.00000 0.00000 1.93063 A32 1.92005 -0.00000 -0.00000 0.00000 0.00000 1.92005 A33 1.89954 -0.00000 0.00000 -0.00000 -0.00000 1.89954 A34 1.89642 -0.00000 0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 -0.00000 0.00000 0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 0.00000 0.00000 0.00020 D118 -3.14126 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 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 0.000142 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.732336D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701769 2.561326 2 9 0 -3.564250 -1.135639 1.728430 3 9 0 -6.998799 -1.092812 -1.443560 4 8 0 -0.864747 0.296267 -1.249960 5 7 0 -2.135515 2.031958 0.742225 6 7 0 1.550923 -1.020044 0.227151 7 7 0 -1.833457 2.739977 -0.366270 8 7 0 -3.515247 3.729884 0.759032 9 7 0 8.659183 0.911988 -1.677957 10 6 0 -1.554879 -0.207057 -0.135184 11 6 0 -0.884130 -1.560263 0.255170 12 6 0 -1.433968 0.798786 1.032360 13 6 0 -3.029923 -0.450652 -0.476125 14 6 0 -0.801610 -2.504716 -0.945147 15 6 0 0.479665 -1.381923 0.865330 16 6 0 -3.962319 -0.898752 0.460009 17 6 0 -3.507812 -0.232467 -1.769785 18 6 0 2.650897 -0.965760 1.052950 19 6 0 -5.297008 -1.122075 0.166937 20 6 0 -4.838938 -0.442711 -2.115110 21 6 0 -3.139752 2.632612 1.396871 22 6 0 2.402113 -1.304618 2.359963 23 6 0 -5.712461 -0.884505 -1.134376 24 6 0 3.947694 -0.566702 0.488192 25 6 0 -2.690733 3.745940 -0.313046 26 6 0 5.110932 -0.519243 1.271020 27 6 0 4.033264 -0.222307 -0.868521 28 6 0 6.322955 -0.140003 0.719944 29 6 0 5.240430 0.158457 -1.431407 30 6 0 6.394703 0.201824 -0.638257 31 6 0 7.643013 0.593331 -1.211445 32 1 0 -1.525468 -2.012160 1.018099 33 1 0 -0.376777 1.029782 1.186555 34 1 0 -1.850127 0.392428 1.954136 35 1 0 -0.146599 -2.087152 -1.711232 36 1 0 -1.792583 -2.665247 -1.377394 37 1 0 -0.401453 -3.472661 -0.632646 38 1 0 -1.066345 1.250159 -1.305910 39 1 0 -2.801643 0.105007 -2.520018 40 1 0 -5.984065 -1.468826 0.929538 41 1 0 -5.197495 -0.270219 -3.123575 42 1 0 -3.552462 2.246651 2.318669 43 1 0 3.084736 -1.344358 3.196734 44 1 0 -2.712102 4.513917 -1.074179 45 1 0 5.076453 -0.781704 2.323126 46 1 0 3.134854 -0.257713 -1.474186 47 1 0 7.216289 -0.107186 1.334322 48 1 0 5.295588 0.423090 -2.482029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430791 0.000000 3 F 8.744295 4.675413 0.000000 4 O 4.596445 4.267140 6.292346 0.000000 5 N 5.057603 3.612140 6.180078 2.931941 0.000000 6 N 2.560016 5.332185 8.711734 3.122498 4.813507 7 N 5.914146 4.733267 6.521624 2.773270 1.349552 8 N 7.137810 4.961396 6.343890 4.780264 2.187897 9 N 9.346088 12.853348 15.787544 9.553404 11.119223 10 C 3.849732 2.893595 5.668569 1.404402 2.473898 11 C 2.830306 3.087692 6.363440 2.390083 3.835002 12 C 3.655507 2.960509 6.377747 2.405311 1.448123 13 C 5.008348 2.369552 4.135248 2.417581 2.906492 14 C 3.917824 4.081000 6.375503 2.818227 5.020751 15 C 1.747025 4.142324 7.832112 3.016325 4.302198 16 C 5.222233 1.350359 3.589072 3.734571 3.464956 17 C 6.249096 3.613366 3.610208 2.745099 3.649796 18 C 2.535378 6.254053 9.968216 4.388150 5.656200 19 C 6.530113 2.332573 2.343213 4.864590 4.502657 20 C 7.395735 4.108258 2.353425 4.133856 4.647241 21 C 5.939481 3.806553 6.069519 4.199985 1.340835 22 C 1.710515 6.002072 10.143411 5.125110 5.860024 23 C 7.489789 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634866 11.128080 5.188977 6.619895 25 C 7.055646 5.362879 6.576550 4.014010 2.087965 26 C 4.698510 8.709073 12.423506 6.536753 7.700601 27 C 4.972799 8.080876 11.081284 4.940135 6.762400 28 C 6.072993 9.988250 13.529882 7.465514 8.732905 29 C 6.289768 9.443603 12.303030 6.109427 7.914496 30 C 6.761450 10.323311 13.480003 7.285788 8.832879 31 C 8.185782 11.714732 14.740407 8.513032 10.075023 32 H 2.767354 2.330127 6.071435 3.302950 4.099165 33 H 3.259184 3.891357 7.434654 2.590901 2.072425 34 H 3.393815 2.307412 6.345005 3.353573 2.058697 35 H 4.382715 4.941355 6.929141 2.531638 5.190598 36 H 4.786381 3.889042 5.438898 3.106072 5.164700 37 H 3.829449 4.586898 7.060187 3.847147 5.932797 38 H 5.193321 4.597693 6.379848 0.976566 2.439096 39 H 6.457765 4.491112 4.495514 2.324047 3.846959 40 H 6.933422 2.569971 2.608191 5.837224 5.205949 41 H 8.351464 5.192148 2.596884 4.754371 5.442440 42 H 5.845084 3.433426 6.097837 4.874723 2.130494 43 H 2.445364 6.812377 11.102850 6.169534 6.683947 44 H 7.990104 6.363824 7.067363 4.607840 3.129200 45 H 4.429052 8.668372 12.652921 7.016183 7.901166 46 H 4.904636 7.476998 10.168050 4.044005 6.158885 47 H 6.771538 10.836653 14.517465 8.493787 9.611595 48 H 7.113903 9.932489 12.430942 6.283614 8.258666 6 7 8 9 10 6 N 0.000000 7 N 5.093518 0.000000 8 N 6.964969 2.252696 0.000000 9 N 7.608517 10.731148 12.731700 0.000000 10 C 3.230827 2.969178 4.488003 10.390355 0.000000 11 C 2.494415 4.447411 5.929781 10.046085 1.559951 12 C 3.586932 2.425691 3.605241 10.451331 1.545800 13 C 4.669363 3.409357 4.386119 11.829471 1.533406 14 C 3.018766 5.376487 7.009871 10.085508 2.550037 15 C 1.298392 4.884406 6.488543 8.867629 2.553567 16 C 5.519491 4.295944 4.659780 12.928728 2.574581 17 C 5.495346 3.689003 4.700553 12.221046 2.546863 18 C 1.376529 5.987996 7.756081 6.861727 4.435746 19 C 6.848956 5.214974 5.202572 14.223794 3.864203 20 C 6.830068 4.713901 5.236736 13.572972 3.841963 21 C 6.059090 2.196953 1.323571 12.313813 3.594820 22 C 2.313956 6.459964 7.932486 7.769753 4.805016 23 C 7.391135 5.364097 5.450260 14.493689 4.329297 24 C 2.453196 6.714606 8.615654 5.392295 5.549437 25 C 6.402973 1.322769 1.352565 11.777727 4.116793 26 C 3.743545 7.843964 9.629547 4.830628 6.819671 27 C 2.828233 6.591343 8.674605 4.831245 5.636077 28 C 4.877458 8.717866 10.572028 3.509213 7.924393 29 C 4.213329 7.605171 9.706441 3.509483 6.927483 30 C 5.069921 8.615034 10.611632 2.590980 7.975971 31 C 6.464217 9.753250 11.757020 1.162659 9.295170 32 H 3.327773 4.959248 6.082549 10.933730 2.142270 33 H 2.972923 2.730924 4.162129 9.479867 2.159789 34 H 4.067517 3.300840 3.916568 11.131381 2.193584 35 H 2.788841 5.287304 7.161557 9.302566 2.828769 36 H 4.057129 5.499135 6.959137 11.051080 2.764469 37 H 3.250593 6.381102 7.969262 10.119928 3.498861 38 H 3.788692 1.921182 4.050943 9.738515 1.932031 39 H 5.268539 3.538231 4.939750 11.520018 2.709103 40 H 7.580950 6.051503 5.757666 15.062935 4.726879 41 H 7.571707 5.289685 5.822836 13.981951 4.712019 42 H 6.410170 3.226026 2.152633 12.918150 4.004050 43 H 3.358003 7.318839 8.674681 7.741329 5.824187 44 H 7.105741 2.102383 2.149514 11.943390 4.950603 45 H 4.108440 8.208650 9.829452 5.631448 7.095637 46 H 2.446330 5.907431 8.069203 5.650481 4.877406 47 H 5.844271 9.638269 11.411394 3.492060 8.893975 48 H 4.841984 7.788946 9.953400 3.492753 7.268677 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066682 0.000000 15 C 1.504671 2.906094 3.870913 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813616 4.486531 17 C 3.570321 3.635426 1.396259 3.628591 4.915796 18 C 3.672370 4.449738 5.905516 4.275579 2.218702 19 C 4.435458 4.400198 2.450309 4.832912 5.824537 20 C 4.744223 4.800177 2.441080 4.681954 6.168685 21 C 4.896071 2.530906 3.609251 6.110981 5.431317 22 C 3.910869 4.571909 6.187056 4.756872 2.436332 23 C 5.069543 5.082687 2.795986 5.174684 6.526000 24 C 4.938419 5.578796 7.044893 5.325997 3.582464 25 C 5.634046 3.474952 4.213435 6.560414 6.142880 26 C 6.168990 6.680560 8.326508 6.619037 4.728365 27 C 5.218580 5.877636 7.077763 5.347081 4.120560 28 C 7.360382 7.819769 9.434161 7.689201 5.975578 29 C 6.580940 7.143372 8.347593 6.620814 5.505693 30 C 7.542186 8.027168 9.448576 7.694573 6.305292 31 C 8.916339 9.352458 10.749054 8.998915 7.715451 32 H 1.094343 2.812470 2.633324 2.149631 2.107390 33 H 2.798788 1.093064 3.463434 4.149375 2.579341 34 H 2.762723 1.089948 2.829995 4.230682 3.124380 35 H 2.165248 4.184883 3.537962 1.091002 2.743761 36 H 2.170609 4.234978 2.692160 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093024 2.718729 38 H 3.220037 2.409645 2.727075 3.781444 3.745968 39 H 3.761867 3.869269 2.130344 3.645683 4.943533 40 H 5.145141 5.084881 3.426299 5.607616 6.464633 41 H 5.628965 5.707775 3.426356 5.390949 7.026905 42 H 5.086317 2.870352 3.919103 6.387110 5.615763 43 H 4.944826 5.449428 7.188717 5.797007 3.496177 44 H 6.481073 4.457951 5.010551 7.275152 6.979254 45 H 6.356976 6.822727 8.582466 6.942766 4.859619 46 H 4.565034 5.317245 6.248026 4.563404 3.713113 47 H 8.300167 8.702810 10.410597 8.673570 6.872191 48 H 7.043782 7.601250 8.608206 6.936128 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640083 6.814341 0.000000 19 C 1.384615 2.782718 7.998666 0.000000 20 C 2.758201 1.391168 8.149098 2.424686 0.000000 21 C 3.744977 4.286240 6.826286 4.501574 4.967782 22 C 6.654363 7.289138 1.372954 8.007444 8.555815 23 C 2.367543 2.385242 8.645042 1.386527 1.385664 24 C 7.917030 7.797098 1.469654 9.266940 9.165013 25 C 4.877264 4.314792 7.252522 5.542619 5.040537 26 C 9.117328 9.143931 2.509722 10.483684 10.510549 27 C 8.133384 7.594749 2.481071 9.430575 8.962061 28 C 10.316498 10.141561 3.778462 11.674494 11.520286 29 C 9.454403 8.763507 3.760529 10.734620 10.120400 30 C 10.473078 9.976410 4.270775 11.793946 11.348621 31 C 11.819637 11.195293 5.699077 13.125803 12.557432 32 H 2.736675 3.856072 4.305599 3.967524 4.822784 33 H 4.135605 4.487382 3.628615 5.466149 5.742831 34 H 2.891525 4.123833 4.787069 4.167588 5.117539 35 H 4.548220 3.839405 4.089524 5.566472 4.988521 36 H 3.347284 3.002399 5.342223 4.128842 3.842416 37 H 4.527546 4.630487 4.294488 5.489176 5.574008 38 H 4.015339 2.893807 4.928732 5.069052 4.213439 39 H 3.351904 1.084164 6.606272 3.866821 2.148142 40 H 2.152417 3.866103 8.650484 1.083440 3.410881 41 H 3.842237 2.165457 8.917645 3.400446 1.084121 42 H 3.676433 4.781576 7.099527 4.361389 5.342854 43 H 7.572927 8.328523 2.219766 8.915308 9.581923 44 H 5.763137 4.862631 7.956965 6.323489 5.493189 45 H 9.229535 9.525921 2.744184 10.600646 10.868662 46 H 7.383896 6.649288 2.668700 8.633465 8.001648 47 H 11.240653 11.165012 4.653936 12.608544 12.543510 48 H 9.803658 8.856461 4.628107 11.027586 10.178057 21 22 23 24 25 21 C 0.000000 22 C 6.865973 0.000000 23 C 5.039459 8.844954 0.000000 24 C 7.828998 2.537099 9.800629 0.000000 25 C 2.089243 7.654423 5.589852 7.956732 0.000000 26 C 8.833110 3.023295 11.093475 1.402923 9.031447 27 C 8.045790 3.775601 9.771814 1.402355 7.827368 28 C 9.883747 4.406698 12.200165 2.424385 9.869863 29 C 9.184119 4.956926 11.006444 2.425259 8.776338 30 C 10.047702 5.215311 12.165923 2.801316 9.757647 31 C 11.279628 6.619985 13.437211 4.229636 10.841235 32 H 4.931864 4.210357 4.841040 5.685565 6.023745 33 H 3.201145 3.814254 6.125418 4.662352 3.870493 34 H 2.644258 4.596325 5.107552 6.056704 4.134341 35 H 6.394954 4.866510 5.723455 4.890038 6.515558 36 H 6.130148 5.780539 4.312255 6.390234 6.560703 37 H 6.992251 4.638546 5.929342 5.349389 7.579654 38 H 3.676305 5.656475 5.115917 5.626755 3.139003 39 H 4.673876 7.271886 3.372240 7.419843 4.259039 40 H 5.013013 8.508881 2.162160 9.982408 6.291568 41 H 5.752840 9.428320 2.144633 9.837035 5.505675 42 H 1.081205 6.933266 5.137437 8.216930 3.149026 43 H 7.602634 1.080620 9.816346 2.947142 8.460836 44 H 3.135009 8.473716 6.176466 8.520949 1.081465 45 H 8.945475 2.725232 11.329852 2.165018 9.368999 46 H 7.481152 4.041487 8.875997 2.146418 7.163446 47 H 10.712515 5.065775 13.185267 3.407462 10.756834 48 H 9.543732 5.899327 11.167055 3.408624 8.917800 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806950 6.136971 8.074131 7.515918 8.388942 33 H 5.702769 5.023896 6.817076 6.258270 7.061756 34 H 7.053662 6.554357 8.282873 7.860830 8.644886 35 H 6.244501 4.653930 7.180329 5.843042 7.012797 36 H 7.699218 6.337776 8.754292 7.578885 8.706209 37 H 6.537049 5.503377 7.625862 6.756766 7.725905 38 H 6.923157 5.325925 7.787065 6.401794 7.563862 39 H 8.796050 7.039214 9.685848 8.115594 9.387395 40 H 11.140794 10.253473 12.380324 11.584964 12.589001 41 H 11.208842 9.502341 12.145384 10.582886 11.865019 42 H 9.154351 8.590528 10.284741 9.784609 10.576900 43 H 2.914561 4.322615 4.251002 5.322139 5.296576 44 H 9.593358 8.244639 10.320373 9.074161 10.085538 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084840 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382000 3.255960 0.000000 34 H 10.009045 2.600695 1.779371 0.000000 35 H 8.253050 3.058782 4.262092 4.741861 0.000000 36 H 9.983804 2.497250 4.715038 4.522365 1.776205 37 H 9.032206 2.474153 4.856140 4.871244 1.774242 38 H 8.734602 4.031691 2.595468 3.460912 3.485378 39 H 10.537631 4.316166 4.524806 4.583235 3.536800 40 H 13.947529 4.492454 6.144166 4.647958 6.436769 41 H 13.010788 5.802724 6.595950 6.117771 5.550451 42 H 11.854696 4.892613 3.584330 2.543417 6.828019 43 H 6.630579 5.142605 4.653969 5.377114 5.922955 44 H 11.073312 6.955243 4.764856 5.186555 7.110678 45 H 4.579426 6.841233 5.857559 7.035073 6.727593 46 H 4.595303 5.568498 4.590070 6.084909 3.764435 47 H 2.674649 8.952498 7.679139 9.101301 8.210224 48 H 2.674653 8.044137 6.782500 8.410811 6.042586 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982830 4.816679 0.000000 39 H 3.161977 4.703487 2.407631 0.000000 40 H 4.931722 6.133623 6.047650 4.950171 0.000000 41 H 4.514281 6.281909 4.762547 2.499036 4.299195 42 H 6.394122 7.165867 4.506810 5.344460 4.652650 43 H 6.815837 5.598869 6.651074 8.332548 9.348734 44 H 7.244159 8.325832 3.662558 4.640792 7.107308 45 H 8.026534 6.781246 7.418378 9.290139 11.169122 46 H 5.485000 4.852788 4.466774 6.038819 9.507858 47 H 9.749710 8.557182 8.798592 10.735917 13.276568 48 H 7.810264 7.145164 6.522384 8.103565 11.935188 41 42 43 44 45 41 H 0.000000 42 H 6.217620 0.000000 43 H 10.473559 7.597285 0.000000 44 H 5.767596 4.166306 9.282425 0.000000 45 H 11.639681 9.144896 2.246488 10.012336 0.000000 46 H 8.494038 8.085653 4.795915 7.557470 4.296969 47 H 13.190961 11.066864 4.697755 11.212868 2.451857 48 H 10.535514 10.230350 6.345084 9.101649 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760236 0.0623325 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4218296707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 972. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1464 415. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2714 1894. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000311 -0.000002933 -0.000002098 2 9 0.000000272 -0.000002231 -0.000000775 3 9 -0.000000140 0.000001150 -0.000000162 4 8 -0.000000145 0.000001291 0.000000500 5 7 -0.000000021 -0.000001115 0.000002842 6 7 0.000000211 -0.000000151 -0.000001180 7 7 -0.000000193 0.000000168 0.000003393 8 7 -0.000000078 -0.000001104 0.000004730 9 7 -0.000000371 0.000002478 -0.000000021 10 6 0.000000055 -0.000000025 0.000000168 11 6 0.000000090 -0.000000309 -0.000001515 12 6 0.000000073 -0.000001159 0.000001160 13 6 -0.000000169 0.000000359 -0.000000272 14 6 0.000000056 0.000000911 -0.000002724 15 6 0.000000271 -0.000001001 -0.000001387 16 6 0.000000037 -0.000000882 -0.000000151 17 6 -0.000000174 0.000001750 0.000000396 18 6 -0.000000012 -0.000001077 -0.000001484 19 6 0.000000258 -0.000000556 -0.000000305 20 6 -0.000000365 0.000002037 0.000000302 21 6 0.000000093 -0.000001822 0.000003446 22 6 0.000000508 -0.000002537 -0.000001628 23 6 -0.000000067 0.000000965 -0.000000343 24 6 0.000000190 -0.000000312 -0.000001026 25 6 -0.000000464 0.000000266 0.000004954 26 6 0.000000269 -0.000001091 -0.000001228 27 6 -0.000000095 0.000001269 -0.000000859 28 6 -0.000000004 -0.000000471 -0.000000800 29 6 -0.000000214 0.000001922 -0.000000321 30 6 -0.000000130 0.000001162 -0.000000646 31 6 -0.000000131 0.000001868 -0.000000239 32 1 0.000000297 -0.000001281 -0.000001976 33 1 0.000000085 -0.000001398 0.000001342 34 1 0.000000234 -0.000002406 0.000000819 35 1 -0.000000091 0.000001950 -0.000002244 36 1 -0.000000007 0.000001461 -0.000002669 37 1 0.000000119 0.000000695 -0.000003794 38 1 -0.000000283 0.000001445 0.000001681 39 1 -0.000000316 0.000002661 0.000000640 40 1 0.000000187 -0.000001491 -0.000000756 41 1 -0.000000428 0.000003194 0.000000509 42 1 0.000000117 -0.000002867 0.000003189 43 1 0.000000521 -0.000003464 -0.000001857 44 1 -0.000000437 0.000000999 0.000005631 45 1 0.000000421 -0.000002313 -0.000001482 46 1 -0.000000189 0.000001859 -0.000000585 47 1 0.000000212 -0.000001043 -0.000001006 48 1 -0.000000365 0.000003179 -0.000000167 ------------------------------------------------------------------- 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 0.000000178 RMS 0.000000041 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 29 113 DE= 4.32D-11 DEPred=-6.73D-12 R=-6.42D+00 Trust test=-6.42D+00 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00039 0.00201 0.00289 0.00358 0.00453 Eigenvalues --- 0.00558 0.01004 0.01211 0.01438 0.01520 Eigenvalues --- 0.01816 0.01929 0.01956 0.02063 0.02074 Eigenvalues --- 0.02137 0.02150 0.02164 0.02171 0.02200 Eigenvalues --- 0.02205 0.02211 0.02222 0.02240 0.02247 Eigenvalues --- 0.02260 0.02269 0.02278 0.02303 0.02490 Eigenvalues --- 0.02521 0.02820 0.02911 0.03854 0.04721 Eigenvalues --- 0.04843 0.04950 0.05499 0.05594 0.05689 Eigenvalues --- 0.05753 0.05885 0.06300 0.06856 0.07258 Eigenvalues --- 0.07474 0.08195 0.09170 0.09222 0.12195 Eigenvalues --- 0.13233 0.13465 0.14959 0.15839 0.15988 Eigenvalues --- 0.16001 0.16003 0.16010 0.16017 0.16037 Eigenvalues --- 0.16046 0.16109 0.16639 0.16872 0.17151 Eigenvalues --- 0.17935 0.18469 0.19928 0.20588 0.21825 Eigenvalues --- 0.22447 0.22604 0.23233 0.23585 0.24152 Eigenvalues --- 0.24355 0.24468 0.24905 0.24995 0.25032 Eigenvalues --- 0.25235 0.25914 0.26020 0.26757 0.27714 Eigenvalues --- 0.28052 0.28546 0.29411 0.30817 0.31481 Eigenvalues --- 0.31905 0.32581 0.33311 0.34453 0.34505 Eigenvalues --- 0.34558 0.34588 0.34780 0.35114 0.35390 Eigenvalues --- 0.35414 0.35438 0.35498 0.35539 0.35596 Eigenvalues --- 0.35629 0.35685 0.35965 0.36102 0.36170 Eigenvalues --- 0.37432 0.41370 0.42218 0.42657 0.42918 Eigenvalues --- 0.43203 0.43783 0.45296 0.46147 0.46189 Eigenvalues --- 0.46825 0.46905 0.47597 0.47723 0.48153 Eigenvalues --- 0.48821 0.48924 0.49474 0.52218 0.52987 Eigenvalues --- 0.53859 0.55626 0.56927 0.57511 0.60810 Eigenvalues --- 0.62608 0.65628 1.27103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.08788468D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77723 0.22277 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 -0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65394 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.880227D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750569 -1.701813 2.561315 2 9 0 -3.564244 -1.135629 1.728438 3 9 0 -6.998811 -1.092792 -1.443532 4 8 0 -0.864749 0.296246 -1.249976 5 7 0 -2.135492 2.031956 0.742209 6 7 0 1.550918 -1.020051 0.227151 7 7 0 -1.833436 2.739965 -0.366292 8 7 0 -3.515204 3.729897 0.759020 9 7 0 8.659163 0.912049 -1.677935 10 6 0 -1.554877 -0.207069 -0.135192 11 6 0 -0.884135 -1.560276 0.255164 12 6 0 -1.433953 0.798779 1.032345 13 6 0 -3.029925 -0.450656 -0.476124 14 6 0 -0.801618 -2.504732 -0.945152 15 6 0 0.479661 -1.381943 0.865324 16 6 0 -3.962320 -0.898744 0.460018 17 6 0 -3.507820 -0.232475 -1.769782 18 6 0 2.650891 -0.965776 1.052950 19 6 0 -5.297012 -1.122060 0.166955 20 6 0 -4.838950 -0.442711 -2.115098 21 6 0 -3.139716 2.632625 1.396861 22 6 0 2.402109 -1.304654 2.359958 23 6 0 -5.712470 -0.884493 -1.134357 24 6 0 3.947687 -0.566704 0.488196 25 6 0 -2.690701 3.745938 -0.313066 26 6 0 5.110923 -0.519241 1.271026 27 6 0 4.033255 -0.222297 -0.868514 28 6 0 6.322943 -0.139986 0.719954 29 6 0 5.240418 0.158482 -1.431396 30 6 0 6.394690 0.201853 -0.638244 31 6 0 7.642997 0.593378 -1.211427 32 1 0 -1.525475 -2.012170 1.018093 33 1 0 -0.376759 1.029767 1.186535 34 1 0 -1.850111 0.392428 1.954126 35 1 0 -0.146602 -2.087173 -1.711235 36 1 0 -1.792592 -2.665254 -1.377402 37 1 0 -0.401471 -3.472680 -0.632649 38 1 0 -1.066342 1.250138 -1.305929 39 1 0 -2.801653 0.104990 -2.520020 40 1 0 -5.984067 -1.468801 0.929561 41 1 0 -5.197512 -0.270222 -3.123563 42 1 0 -3.552421 2.246675 2.318665 43 1 0 3.084733 -1.344405 3.196727 44 1 0 -2.712068 4.513910 -1.074203 45 1 0 5.076446 -0.781708 2.323130 46 1 0 3.134846 -0.257707 -1.474180 47 1 0 7.216276 -0.107164 1.334333 48 1 0 5.295575 0.423124 -2.482015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430786 0.000000 3 F 8.744290 4.675412 0.000000 4 O 4.596459 4.267141 6.292345 0.000000 5 N 5.057620 3.612142 6.180080 2.931941 0.000000 6 N 2.560016 5.332176 8.711735 3.122497 4.813486 7 N 5.914166 4.733268 6.521624 2.773268 1.349552 8 N 7.137826 4.961403 6.343901 4.780266 2.187897 9 N 9.346089 12.853328 15.787543 9.553391 11.119167 10 C 3.849740 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087693 6.363441 2.390083 3.835002 12 C 3.655523 2.960510 6.377747 2.405311 1.448123 13 C 5.008350 2.369553 4.135248 2.417581 2.906494 14 C 3.917816 4.081008 6.375512 2.818222 5.020751 15 C 1.747024 4.142318 7.832111 3.016330 4.302195 16 C 5.222230 1.350359 3.589072 3.734571 3.464958 17 C 6.249099 3.613366 3.610208 2.745099 3.649798 18 C 2.535378 6.254042 9.968215 4.388153 5.656184 19 C 6.530108 2.332573 2.343213 4.864590 4.502659 20 C 7.395736 4.108258 2.353425 4.133856 4.647243 21 C 5.939496 3.806560 6.069529 4.199986 1.340835 22 C 1.710515 6.002062 10.143408 5.125121 5.860025 23 C 7.489786 3.587972 1.339272 4.990783 4.982163 24 C 3.975909 7.634853 11.128080 5.188975 6.619865 25 C 7.055664 5.362883 6.576555 4.014010 2.087965 26 C 4.698512 8.709058 12.423504 6.536752 7.700570 27 C 4.972798 8.080862 11.081286 4.940126 6.762361 28 C 6.072994 9.988233 13.529880 7.465510 8.732865 29 C 6.289768 9.443587 12.303031 6.109415 7.914449 30 C 6.761451 10.323294 13.480002 7.285779 8.832832 31 C 8.185783 11.714714 14.740406 8.513020 10.074971 32 H 2.767351 2.330127 6.071430 3.302950 4.099169 33 H 3.259205 3.891357 7.434654 2.590902 2.072425 34 H 3.393827 2.307411 6.345004 3.353574 2.058697 35 H 4.382705 4.941363 6.929158 2.531636 5.190597 36 H 4.786375 3.889055 5.438909 3.106060 5.164699 37 H 3.829436 4.586902 7.060191 3.847145 5.932797 38 H 5.193338 4.597693 6.379847 0.976566 2.439096 39 H 6.457770 4.491111 4.495515 2.324045 3.846960 40 H 6.933415 2.569971 2.608191 5.837224 5.205951 41 H 8.351464 5.192149 2.596884 4.754371 5.442442 42 H 5.845097 3.433437 6.097850 4.874726 2.130494 43 H 2.445364 6.812367 11.102845 6.169547 6.683952 44 H 7.990123 6.363827 7.067368 4.607839 3.129200 45 H 4.429055 8.668358 12.652918 7.016186 7.901143 46 H 4.904634 7.476985 10.168054 4.043994 6.158847 47 H 6.771540 10.836635 14.517462 8.493783 9.611556 48 H 7.113903 9.932473 12.430945 6.283599 8.258615 6 7 8 9 10 6 N 0.000000 7 N 5.093500 0.000000 8 N 6.964947 2.252696 0.000000 9 N 7.608516 10.731091 12.731624 0.000000 10 C 3.230820 2.969176 4.488006 10.390337 0.000000 11 C 2.494415 4.447410 5.929784 10.046084 1.559950 12 C 3.586912 2.425691 3.605242 10.451290 1.545800 13 C 4.669360 3.409357 4.386126 11.829459 1.533406 14 C 3.018774 5.376483 7.009875 10.085522 2.550037 15 C 1.298392 4.884405 6.488540 8.867628 2.553568 16 C 5.519486 4.295945 4.659789 12.928714 2.574581 17 C 5.495347 3.689003 4.700562 12.221042 2.546863 18 C 1.376529 5.987984 7.756060 6.861727 4.435742 19 C 6.848953 5.214973 5.202582 14.223784 3.864204 20 C 6.830070 4.713901 5.236747 13.572971 3.841964 21 C 6.059068 2.196953 1.323571 12.313744 3.594824 22 C 2.313956 6.459971 7.932484 7.769754 4.805019 23 C 7.391135 5.364096 5.450271 14.493685 4.329297 24 C 2.453196 6.714580 8.615617 5.392295 5.549429 25 C 6.402954 1.322769 1.352565 11.777657 4.116794 26 C 3.743545 7.843937 9.629507 4.830628 6.819663 27 C 2.828231 6.591304 8.674558 4.831245 5.636064 28 C 4.877458 8.717830 10.571975 3.509213 7.924382 29 C 4.213327 7.605124 9.706382 3.509482 6.927468 30 C 5.069920 8.614988 10.611571 2.590980 7.975957 31 C 6.464216 9.753197 11.756949 1.162659 9.295154 32 H 3.327774 4.959249 6.082555 10.933731 2.142270 33 H 2.972896 2.730926 4.162128 9.479818 2.159789 34 H 4.067498 3.300840 3.916569 11.131339 2.193584 35 H 2.788845 5.287300 7.161560 9.302577 2.828771 36 H 4.057134 5.499128 6.959142 11.051091 2.764466 37 H 3.250610 6.381099 7.969266 10.119959 3.498861 38 H 3.788686 1.921180 4.050944 9.738488 1.932031 39 H 5.268542 3.538231 4.939758 11.520015 2.709102 40 H 7.580946 6.051503 5.757676 15.062924 4.726879 41 H 7.571712 5.289685 5.822848 13.981954 4.712020 42 H 6.410148 3.226026 2.152633 12.918081 4.004055 43 H 3.358003 7.318850 8.674683 7.741331 5.824191 44 H 7.105723 2.102383 2.149514 11.943316 4.950603 45 H 4.108441 8.208632 9.829419 5.631448 7.095633 46 H 2.446328 5.907391 8.069159 5.650481 4.877392 47 H 5.844271 9.638234 11.411340 3.492060 8.893965 48 H 4.841982 7.788892 9.953336 3.492752 7.268660 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523976 2.526598 0.000000 14 C 1.529563 3.901734 3.066686 0.000000 15 C 1.504672 2.906090 3.870913 2.485992 0.000000 16 C 3.155125 3.098674 1.395172 3.813624 4.486529 17 C 3.570320 3.635426 1.396258 3.628594 4.915797 18 C 3.672370 4.449723 5.905513 4.275584 2.218702 19 C 4.435459 4.400198 2.450309 4.832921 5.824534 20 C 4.744223 4.800177 2.441080 4.681960 6.168686 21 C 4.896074 2.530906 3.609259 6.110986 5.431313 22 C 3.910869 4.571910 6.187057 4.756870 2.436331 23 C 5.069544 5.082687 2.795985 5.174692 6.525999 24 C 4.938420 5.578771 7.044888 5.326006 3.582464 25 C 5.634046 3.474952 4.213439 6.560414 6.142878 26 C 6.168991 6.680535 8.326503 6.619046 4.728366 27 C 5.218579 5.877604 7.077756 5.347091 4.120559 28 C 7.360382 7.819738 9.434154 7.689212 5.975578 29 C 6.580939 7.143335 8.347584 6.620826 5.505692 30 C 7.542186 8.027132 9.448567 7.694585 6.305291 31 C 8.916338 9.352418 10.749044 8.998928 7.715450 32 H 1.094343 2.812474 2.633321 2.149632 2.107390 33 H 2.798787 1.093064 3.463434 4.149371 2.579336 34 H 2.762723 1.089948 2.829994 4.230684 3.124374 35 H 2.165248 4.184881 3.537971 1.091002 2.743759 36 H 2.170609 4.234977 2.692163 1.092994 3.440907 37 H 2.162976 4.699318 4.008229 1.093024 2.718732 38 H 3.220037 2.409645 2.727075 3.781440 3.745973 39 H 3.761866 3.869269 2.130343 3.645682 4.943536 40 H 5.145142 5.084881 3.426299 5.607626 6.464630 41 H 5.628966 5.707776 3.426356 5.390954 7.026907 42 H 5.086322 2.870353 3.919113 6.387118 5.615759 43 H 4.944826 5.449432 7.188718 5.797003 3.496176 44 H 6.481073 4.457951 5.010554 7.275150 6.979254 45 H 6.356978 6.822709 8.582463 6.942774 4.859620 46 H 4.565032 5.317213 6.248019 4.563413 3.713111 47 H 8.300168 8.702781 10.410589 8.673581 6.872191 48 H 7.043780 7.601210 8.608196 6.936141 6.136447 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640076 6.814343 0.000000 19 C 1.384615 2.782718 7.998660 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744986 4.286248 6.826265 4.501583 4.967791 22 C 6.654358 7.289141 1.372954 8.007438 8.555817 23 C 2.367544 2.385241 8.645041 1.386527 1.385664 24 C 7.917022 7.797099 1.469654 9.266934 9.165015 25 C 4.877268 4.314797 7.252507 5.542624 5.040543 26 C 9.117318 9.143931 2.509723 10.483676 10.510550 27 C 8.133375 7.594749 2.481071 9.430570 8.962063 28 C 10.316487 10.141560 3.778462 11.674486 11.520287 29 C 9.454393 8.763505 3.760529 10.734614 10.120402 30 C 10.473067 9.976408 4.270775 11.793938 11.348622 31 C 11.819624 11.195290 5.699077 13.125794 12.557431 32 H 2.736672 3.856067 4.305599 3.967521 4.822780 33 H 4.135604 4.487383 3.628596 5.466149 5.742832 34 H 2.891524 4.123832 4.787051 4.167586 5.117538 35 H 4.548231 3.839417 4.089525 5.566486 4.988536 36 H 3.347296 3.002397 5.342226 4.128855 3.842420 37 H 4.527550 4.630487 4.294500 5.489180 5.574010 38 H 4.015339 2.893807 4.928732 5.069051 4.213438 39 H 3.351904 1.084164 6.606276 3.866821 2.148143 40 H 2.152417 3.866103 8.650477 1.083440 3.410881 41 H 3.842238 2.165457 8.917650 3.400447 1.084121 42 H 3.676445 4.781587 7.099504 4.361402 5.342866 43 H 7.572921 8.328527 2.219766 8.915301 9.581925 44 H 5.763141 4.862635 7.956951 6.323493 5.493194 45 H 9.229526 9.525923 2.744186 10.600639 10.868664 46 H 7.383888 6.649288 2.668699 8.633461 8.001651 47 H 11.240641 11.165011 4.653937 12.608534 12.543509 48 H 9.803648 8.856458 4.628107 11.027580 10.178059 21 22 23 24 25 21 C 0.000000 22 C 6.865970 0.000000 23 C 5.039469 8.844952 0.000000 24 C 7.828962 2.537099 9.800628 0.000000 25 C 2.089243 7.654427 5.589857 7.956701 0.000000 26 C 8.833070 3.023297 11.093472 1.402923 9.031414 27 C 8.045745 3.775601 9.771814 1.402355 7.827324 28 C 9.883697 4.406700 12.200161 2.424385 9.869818 29 C 9.184065 4.956927 11.006443 2.425259 8.776283 30 C 10.047646 5.215312 12.165920 2.801316 9.757592 31 C 11.279565 6.619986 13.437207 4.229636 10.841171 32 H 4.931871 4.210356 4.841036 5.685566 6.023748 33 H 3.201143 3.814257 6.125418 4.662320 3.870493 34 H 2.644258 4.596320 5.107551 6.056677 4.134341 35 H 6.394958 4.866505 5.723471 4.890043 6.515558 36 H 6.130155 5.780537 4.312265 6.390240 6.560701 37 H 6.992256 4.638545 5.929345 5.349408 7.579654 38 H 3.676305 5.656486 5.115916 5.626747 3.139002 39 H 4.673883 7.271892 3.372240 7.419846 4.259044 40 H 5.013023 8.508873 2.162160 9.982400 6.291573 41 H 5.752849 9.428323 2.144633 9.837040 5.505681 42 H 1.081205 6.933258 5.137449 8.216893 3.149026 43 H 7.602634 1.080619 9.816343 2.947143 8.460844 44 H 3.135009 8.473722 6.176471 8.520919 1.081465 45 H 8.945443 2.725235 11.329849 2.165019 9.368974 46 H 7.481111 4.041486 8.875998 2.146418 7.163404 47 H 10.712465 5.065776 13.185262 3.407462 10.756789 48 H 9.543674 5.899327 11.167055 3.408624 8.917737 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136971 8.074133 7.515918 8.388942 33 H 5.702738 5.023855 6.817039 6.258225 7.061712 34 H 7.053635 6.554325 8.282841 7.860794 8.644850 35 H 6.244506 4.653939 7.180336 5.843052 7.012806 36 H 7.699225 6.337784 8.754301 7.578893 8.706219 37 H 6.537069 5.503401 7.625886 6.756793 7.725932 38 H 6.923149 5.325907 7.787051 6.401771 7.563841 39 H 8.796053 7.039216 9.685850 8.115594 9.387395 40 H 11.140784 10.253467 12.380314 11.584957 12.588992 41 H 11.208847 9.502347 12.145388 10.582891 11.865024 42 H 9.154309 8.590484 10.284689 9.784555 10.576843 43 H 2.914562 4.322616 4.251004 5.322140 5.296578 44 H 9.593326 8.244596 10.320328 9.074105 10.085481 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788795 0.000000 33 H 8.381954 3.255964 0.000000 34 H 10.009006 2.600700 1.779371 0.000000 35 H 8.253060 3.058782 4.262084 4.741860 0.000000 36 H 9.983815 2.497252 4.715033 4.522368 1.776206 37 H 9.032235 2.474151 4.856138 4.871245 1.774243 38 H 8.734577 4.031691 2.595469 3.460912 3.485375 39 H 10.537630 4.316160 4.524806 4.583234 3.536808 40 H 13.947519 4.492453 6.144166 4.647957 6.436784 41 H 13.010793 5.802719 6.595950 6.117771 5.550466 42 H 11.854633 4.892623 3.584328 2.543419 6.828026 43 H 6.630581 5.142603 4.653976 5.377112 5.922949 44 H 11.073246 6.955245 4.764856 5.186556 7.110677 45 H 4.579426 6.841236 5.857537 7.035051 6.727597 46 H 4.595303 5.568496 4.590029 6.084878 3.764444 47 H 2.674648 8.952500 7.679104 9.101269 8.210230 48 H 2.674653 8.044137 6.782452 8.410774 6.042597 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.982819 4.816676 0.000000 39 H 3.161967 4.703485 2.407631 0.000000 40 H 4.931738 6.133629 6.047650 4.950171 0.000000 41 H 4.514281 6.281910 4.762547 2.499037 4.299195 42 H 6.394135 7.165875 4.506812 5.344468 4.652663 43 H 6.815835 5.598865 6.651089 8.332556 9.348724 44 H 7.244154 8.325831 3.662556 4.640796 7.107312 45 H 8.026541 6.781263 7.418376 9.290144 11.169112 46 H 5.485006 4.852810 4.466753 6.038820 9.507854 47 H 9.749719 8.557207 8.798580 10.735918 13.276556 48 H 7.810273 7.145193 6.522355 8.103564 11.935181 41 42 43 44 45 41 H 0.000000 42 H 6.217631 0.000000 43 H 10.473562 7.597280 0.000000 44 H 5.767601 4.166306 9.282436 0.000000 45 H 11.639685 9.144860 2.246491 10.012312 0.000000 46 H 8.494045 8.085613 4.795915 7.557428 4.296970 47 H 13.190964 11.066810 4.697758 11.212822 2.451857 48 H 10.535520 10.230293 6.345085 9.101583 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760230 0.0623327 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4223081409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3523 2983. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000565 -0.000002842 -0.000001909 2 9 0.000000344 -0.000002243 -0.000000621 3 9 -0.000000088 0.000001162 -0.000000189 4 8 -0.000000176 0.000001352 0.000000558 5 7 -0.000000103 -0.000000950 0.000002701 6 7 0.000000104 -0.000000180 -0.000001405 7 7 -0.000000158 0.000000346 0.000003418 8 7 -0.000000198 -0.000001195 0.000004907 9 7 -0.000000234 0.000002469 -0.000000060 10 6 -0.000000011 0.000000061 0.000000061 11 6 0.000000130 -0.000000394 -0.000001598 12 6 0.000000119 -0.000001368 0.000001211 13 6 0.000000043 0.000000318 0.000000116 14 6 0.000000019 0.000001022 -0.000002623 15 6 0.000000083 -0.000000992 -0.000001490 16 6 0.000000058 -0.000000803 -0.000000483 17 6 -0.000000276 0.000001785 0.000000246 18 6 0.000000297 -0.000001061 -0.000001169 19 6 0.000000016 -0.000000566 -0.000000552 20 6 -0.000000278 0.000002063 0.000000278 21 6 -0.000000071 -0.000001782 0.000003587 22 6 0.000000353 -0.000002557 -0.000001728 23 6 -0.000000076 0.000000862 -0.000000015 24 6 0.000000083 -0.000000306 -0.000001106 25 6 -0.000000232 0.000000086 0.000004744 26 6 0.000000230 -0.000001131 -0.000001168 27 6 -0.000000080 0.000001252 -0.000000695 28 6 0.000000156 -0.000000380 -0.000001050 29 6 -0.000000115 0.000001982 -0.000000415 30 6 -0.000000040 0.000001136 -0.000000523 31 6 -0.000000441 0.000001818 -0.000000164 32 1 0.000000265 -0.000001290 -0.000001973 33 1 0.000000100 -0.000001400 0.000001337 34 1 0.000000224 -0.000002370 0.000000819 35 1 -0.000000097 0.000001919 -0.000002264 36 1 -0.000000016 0.000001423 -0.000002695 37 1 0.000000149 0.000000671 -0.000003803 38 1 -0.000000270 0.000001406 0.000001693 39 1 -0.000000363 0.000002683 0.000000605 40 1 0.000000251 -0.000001483 -0.000000756 41 1 -0.000000402 0.000003202 0.000000510 42 1 0.000000171 -0.000002915 0.000003131 43 1 0.000000510 -0.000003454 -0.000001882 44 1 -0.000000453 0.000001029 0.000005628 45 1 0.000000332 -0.000002337 -0.000001463 46 1 -0.000000196 0.000001875 -0.000000636 47 1 0.000000152 -0.000001072 -0.000001004 48 1 -0.000000384 0.000003148 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005628 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 0.000000194 RMS 0.000000037 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 30 114 DE= -1.14D-11 DEPred=-4.88D-12 R= 2.33D+00 Trust test= 2.33D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00032 0.00171 0.00339 0.00350 0.00461 Eigenvalues --- 0.00551 0.01010 0.01231 0.01436 0.01527 Eigenvalues --- 0.01814 0.01935 0.01957 0.02068 0.02074 Eigenvalues --- 0.02137 0.02150 0.02165 0.02173 0.02202 Eigenvalues --- 0.02205 0.02214 0.02222 0.02240 0.02248 Eigenvalues --- 0.02260 0.02269 0.02278 0.02303 0.02491 Eigenvalues --- 0.02522 0.02812 0.02917 0.03907 0.04749 Eigenvalues --- 0.04838 0.04963 0.05527 0.05592 0.05691 Eigenvalues --- 0.05752 0.05905 0.06354 0.06859 0.07241 Eigenvalues --- 0.07495 0.08208 0.09200 0.09280 0.12271 Eigenvalues --- 0.13249 0.13662 0.15163 0.15855 0.15988 Eigenvalues --- 0.16001 0.16002 0.16009 0.16018 0.16036 Eigenvalues --- 0.16046 0.16126 0.16643 0.16842 0.17214 Eigenvalues --- 0.18019 0.18581 0.19815 0.20677 0.21820 Eigenvalues --- 0.22443 0.22612 0.23325 0.23621 0.24215 Eigenvalues --- 0.24390 0.24502 0.24929 0.25012 0.25062 Eigenvalues --- 0.25221 0.25913 0.26123 0.26832 0.27787 Eigenvalues --- 0.28195 0.28765 0.29459 0.31070 0.31680 Eigenvalues --- 0.32261 0.32655 0.33402 0.34455 0.34509 Eigenvalues --- 0.34566 0.34637 0.34787 0.35121 0.35393 Eigenvalues --- 0.35416 0.35442 0.35507 0.35556 0.35595 Eigenvalues --- 0.35698 0.35742 0.36024 0.36147 0.36203 Eigenvalues --- 0.37422 0.41345 0.42301 0.42814 0.42978 Eigenvalues --- 0.43341 0.43748 0.45408 0.46292 0.46360 Eigenvalues --- 0.46893 0.47013 0.47613 0.47732 0.48179 Eigenvalues --- 0.48873 0.49151 0.49806 0.52218 0.53166 Eigenvalues --- 0.53932 0.55898 0.56981 0.57526 0.60921 Eigenvalues --- 0.62684 0.65746 1.27091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.62343607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.20794396D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 -0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 -0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 0.00000 0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61654 0.00000 0.00000 -0.00000 -0.00000 2.61654 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 2.62016 -0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61853 -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 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04367 0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69914 -0.00000 0.00000 -0.00000 -0.00000 2.69913 A1 1.56373 0.00000 0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A4 1.91096 0.00000 0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 -0.00000 0.00000 0.00000 0.00000 2.27378 A6 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90863 -0.00000 0.00000 0.00000 0.00000 1.90864 A14 1.92468 -0.00000 0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 0.00000 0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 0.00000 0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 -0.00000 0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A20 1.87278 0.00000 0.00000 0.00000 0.00000 1.87278 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89321 0.00000 0.00000 -0.00000 -0.00000 1.89321 A23 1.87754 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 0.00000 0.00000 0.00000 0.00000 1.89622 A25 1.94583 -0.00000 0.00000 -0.00000 -0.00000 1.94583 A26 1.90580 -0.00000 0.00000 -0.00000 -0.00000 1.90580 A27 2.14683 0.00000 0.00000 0.00000 0.00000 2.14683 A28 2.10647 0.00000 0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 -0.00000 0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 -0.00000 0.00000 -0.00000 -0.00000 1.92005 A33 1.89954 -0.00000 0.00000 0.00000 0.00000 1.89954 A34 1.89642 -0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89118 -0.00000 0.00000 0.00000 0.00000 1.89118 A36 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A38 2.19141 -0.00000 0.00000 -0.00000 -0.00000 2.19141 A39 2.08243 -0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04281 0.00000 0.00000 -0.00000 -0.00000 2.04281 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 2.05652 0.00000 0.00000 -0.00000 -0.00000 2.05652 A44 2.09267 -0.00000 0.00000 0.00000 0.00000 2.09267 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A47 2.20524 0.00000 0.00000 -0.00000 -0.00000 2.20524 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11054 A50 2.12402 0.00000 0.00000 -0.00000 -0.00000 2.12402 A51 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 A52 2.12154 -0.00000 0.00000 0.00000 0.00000 2.12154 A53 2.09510 0.00000 0.00000 -0.00000 -0.00000 2.09510 A54 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A55 2.14389 -0.00000 0.00000 -0.00000 -0.00000 2.14389 A56 2.21243 0.00000 0.00000 0.00000 0.00000 2.21243 A57 1.92232 0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A59 2.25462 -0.00000 0.00000 -0.00000 -0.00000 2.25462 A60 2.06896 0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08481 -0.00000 0.00000 0.00000 0.00000 2.08481 A62 2.12941 0.00000 0.00000 -0.00000 -0.00000 2.12941 A63 2.12514 -0.00000 0.00000 -0.00000 -0.00000 2.12514 A64 2.08552 0.00000 0.00000 0.00000 0.00000 2.08553 A65 2.07252 -0.00000 0.00000 0.00000 0.00000 2.07252 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15824 -0.00000 0.00000 0.00000 0.00000 2.15824 A69 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A70 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A71 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A72 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11037 A73 2.07364 0.00000 0.00000 0.00000 0.00000 2.07364 A74 2.09917 -0.00000 0.00000 -0.00000 -0.00000 2.09917 A75 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.09886 -0.00000 0.00000 0.00000 0.00000 2.09886 A77 2.09329 0.00000 0.00000 -0.00000 -0.00000 2.09329 A78 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A79 2.10002 -0.00000 0.00000 0.00000 0.00000 2.10002 A80 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A81 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A82 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A83 2.09588 -0.00000 0.00000 -0.00000 -0.00000 2.09588 A84 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00702 -0.00000 0.00000 0.00000 0.00000 0.00703 D2 3.12438 -0.00000 0.00000 0.00000 0.00000 3.12439 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.14061 0.00000 0.00000 0.00001 0.00001 3.14062 D5 -2.81044 -0.00000 0.00000 0.00000 0.00000 -2.81044 D6 -0.73040 0.00000 0.00000 0.00000 0.00000 -0.73040 D7 1.39089 0.00000 0.00000 0.00000 0.00000 1.39089 D8 3.10532 -0.00000 0.00000 0.00001 0.00001 3.10532 D9 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D10 -0.98486 -0.00000 0.00000 -0.00000 -0.00000 -0.98487 D11 1.10143 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0.00000 0.00000 0.00000 3.13836 D30 -0.92381 -0.00000 0.00000 -0.00002 -0.00002 -0.92383 D31 1.24465 -0.00000 0.00000 -0.00002 -0.00002 1.24463 D32 -2.99029 -0.00000 0.00000 -0.00002 -0.00002 -2.99030 D33 -2.99435 -0.00000 0.00000 -0.00002 -0.00002 -2.99436 D34 -0.82589 -0.00000 0.00000 -0.00002 -0.00002 -0.82590 D35 1.22237 -0.00000 0.00000 -0.00002 -0.00002 1.22235 D36 1.17279 -0.00000 0.00000 -0.00002 -0.00002 1.17278 D37 -2.94193 -0.00000 0.00000 -0.00002 -0.00002 -2.94195 D38 -0.89368 -0.00000 0.00000 -0.00002 -0.00002 -0.89370 D39 1.16673 0.00000 0.00000 -0.00000 -0.00000 1.16673 D40 -0.91777 -0.00000 0.00000 -0.00000 -0.00000 -0.91778 D41 -3.01880 -0.00000 0.00000 -0.00000 -0.00000 -3.01880 D42 -3.06523 0.00000 0.00000 -0.00000 -0.00000 -3.06523 D43 1.13345 0.00000 0.00000 -0.00000 -0.00000 1.13345 D44 -0.96757 0.00000 0.00000 -0.00000 -0.00000 -0.96758 D45 -0.95882 0.00000 0.00000 -0.00000 -0.00000 -0.95882 D46 -3.04332 -0.00000 0.00000 -0.00000 -0.00000 -3.04333 D47 1.13883 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0.00000 -0.00006 -0.00006 -2.18495 D66 0.92940 -0.00000 0.00000 -0.00006 -0.00006 0.92934 D67 -0.11973 -0.00000 0.00000 -0.00006 -0.00006 -0.11979 D68 2.99456 -0.00000 0.00000 -0.00006 -0.00006 2.99450 D69 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D70 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 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 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D74 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 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 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 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 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D86 3.13870 -0.00000 0.00000 -0.00001 -0.00001 3.13869 D87 -3.14025 0.00000 0.00000 0.00001 0.00001 -3.14024 D88 -0.00187 0.00000 0.00000 -0.00000 -0.00000 -0.00187 D89 -3.11782 0.00000 0.00000 -0.00007 -0.00007 -3.11789 D90 0.02403 -0.00000 0.00000 -0.00008 -0.00008 0.02395 D91 0.02272 -0.00000 0.00000 -0.00009 -0.00009 0.02263 D92 -3.11861 -0.00000 0.00000 -0.00009 -0.00009 -3.11870 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 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 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 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D101 -3.14105 -0.00000 0.00000 -0.00001 -0.00001 -3.14106 D102 0.00215 -0.00000 0.00000 -0.00001 -0.00001 0.00214 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.13970 0.00000 0.00000 -0.00001 -0.00001 -3.13971 D105 3.14133 0.00000 0.00000 0.00001 0.00001 3.14134 D106 0.00074 0.00000 0.00000 0.00001 0.00001 0.00075 D107 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D108 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14059 D109 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D111 3.13963 -0.00000 0.00000 0.00001 0.00001 3.13964 D112 -0.00113 -0.00000 0.00000 0.00001 0.00001 -0.00113 D113 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D114 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00021 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 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 0.000596 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-1.898351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750573 -1.701704 2.561325 2 9 0 -3.564261 -1.135698 1.728406 3 9 0 -6.998785 -1.092839 -1.443609 4 8 0 -0.864755 0.296315 -1.249934 5 7 0 -2.135558 2.031954 0.742273 6 7 0 1.550932 -1.020031 0.227137 7 7 0 -1.833497 2.739997 -0.366205 8 7 0 -3.515293 3.729878 0.759112 9 7 0 8.659228 0.911859 -1.677989 10 6 0 -1.554888 -0.207038 -0.135172 11 6 0 -0.884122 -1.560243 0.255161 12 6 0 -1.434001 0.798785 1.032391 13 6 0 -3.029927 -0.450647 -0.476130 14 6 0 -0.801591 -2.504676 -0.945171 15 6 0 0.479671 -1.381894 0.865321 16 6 0 -3.962324 -0.898783 0.459987 17 6 0 -3.507809 -0.232437 -1.769787 18 6 0 2.650902 -0.965729 1.052939 19 6 0 -5.297007 -1.122119 0.166899 20 6 0 -4.838929 -0.442691 -2.115128 21 6 0 -3.139798 2.632593 1.396929 22 6 0 2.402115 -1.304556 2.359959 23 6 0 -5.712454 -0.884521 -1.134411 24 6 0 3.947706 -0.566695 0.488177 25 6 0 -2.690776 3.745958 -0.312963 26 6 0 5.110919 -0.519125 1.271036 27 6 0 4.033310 -0.222441 -0.868569 28 6 0 6.322950 -0.139919 0.719958 29 6 0 5.240485 0.158287 -1.431459 30 6 0 6.394733 0.201762 -0.638278 31 6 0 7.643052 0.593233 -1.211469 32 1 0 -1.525454 -2.012159 1.018083 33 1 0 -0.376814 1.029790 1.186603 34 1 0 -1.850165 0.392404 1.954155 35 1 0 -0.146579 -2.087094 -1.711246 36 1 0 -1.792561 -2.665204 -1.377425 37 1 0 -0.401430 -3.472624 -0.632685 38 1 0 -1.066364 1.250205 -1.305866 39 1 0 -2.801638 0.105066 -2.520005 40 1 0 -5.984066 -1.468898 0.929484 41 1 0 -5.197482 -0.270179 -3.123591 42 1 0 -3.552511 2.246612 2.318716 43 1 0 3.084738 -1.344287 3.196730 44 1 0 -2.712143 4.513950 -1.074080 45 1 0 5.076409 -0.781466 2.323172 46 1 0 3.134920 -0.257931 -1.474258 47 1 0 7.216264 -0.107014 1.334359 48 1 0 5.295671 0.422808 -2.482107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430791 0.000000 3 F 8.744300 4.675412 0.000000 4 O 4.596418 4.267142 6.292344 0.000000 5 N 5.057559 3.612156 6.180081 2.931941 0.000000 6 N 2.560017 5.332203 8.711737 3.122507 4.813542 7 N 5.914099 4.733281 6.521629 2.773269 1.349552 8 N 7.137763 4.961427 6.343919 4.780269 2.187897 9 N 9.346086 12.853393 15.787563 9.553449 11.119339 10 C 3.849711 2.893598 5.668569 1.404401 2.473899 11 C 2.830306 3.087691 6.363442 2.390082 3.835004 12 C 3.655468 2.960518 6.377746 2.405312 1.448123 13 C 5.008338 2.369553 4.135247 2.417580 2.906495 14 C 3.917843 4.080988 6.375496 2.818229 5.020752 15 C 1.747025 4.142332 7.832115 3.016318 4.302201 16 C 5.222232 1.350359 3.589071 3.734572 3.464965 17 C 6.249088 3.613367 3.610208 2.745097 3.649793 18 C 2.535377 6.254071 9.968219 4.388146 5.656220 19 C 6.530116 2.332573 2.343213 4.864589 4.502665 20 C 7.395733 4.108259 2.353425 4.133854 4.647238 21 C 5.939439 3.806582 6.069538 4.199989 1.340835 22 C 1.710516 6.002084 10.143416 5.125091 5.860008 23 C 7.489791 3.587972 1.339272 4.990782 4.982164 24 C 3.975908 7.634892 11.128087 5.188988 6.619944 25 C 7.055596 5.362903 6.576570 4.014014 2.087965 26 C 4.698505 8.709081 12.423501 6.536735 7.700586 27 C 4.972802 8.080928 11.081309 4.940201 6.762548 28 C 6.072988 9.988267 13.529882 7.465512 8.732920 29 C 6.289769 9.443659 12.303057 6.109497 7.914654 30 C 6.761448 10.323350 13.480018 7.285824 8.832972 31 C 8.185779 11.714774 14.740426 8.513074 10.075131 32 H 2.767359 2.330124 6.071445 3.302950 4.099165 33 H 3.259129 3.891363 7.434654 2.590904 2.072425 34 H 3.393786 2.307419 6.345001 3.353573 2.058697 35 H 4.382725 4.941347 6.929134 2.531644 5.190603 36 H 4.786400 3.889023 5.438886 3.106071 5.164695 37 H 3.829487 4.586880 7.060175 3.847150 5.932798 38 H 5.193284 4.597698 6.379848 0.976566 2.439095 39 H 6.457750 4.491112 4.495515 2.324042 3.846949 40 H 6.933431 2.569972 2.608189 5.837225 5.205961 41 H 8.351461 5.192149 2.596884 4.754370 5.442435 42 H 5.845048 3.433457 6.097855 4.874726 2.130494 43 H 2.445365 6.812391 11.102856 6.169513 6.683925 44 H 7.990052 6.363847 7.067386 4.607843 3.129200 45 H 4.429041 8.668356 12.652901 7.016133 7.901078 46 H 4.904643 7.477068 10.168087 4.044120 6.159101 47 H 6.771532 10.836659 14.517458 8.493769 9.611573 48 H 7.113907 9.932560 12.430982 6.283717 8.258883 6 7 8 9 10 6 N 0.000000 7 N 5.093548 0.000000 8 N 6.965003 2.252696 0.000000 9 N 7.608520 10.731270 12.731836 0.000000 10 C 3.230842 2.969178 4.488011 10.390399 0.000000 11 C 2.494414 4.447412 5.929790 10.046088 1.559952 12 C 3.586969 2.425691 3.605242 10.451422 1.545800 13 C 4.669373 3.409361 4.386137 11.829507 1.533407 14 C 3.018748 5.376488 7.009880 10.085476 2.550038 15 C 1.298393 4.884403 6.488547 8.867631 2.553567 16 C 5.519503 4.295954 4.659809 12.928765 2.574582 17 C 5.495350 3.689001 4.700566 12.221074 2.546863 18 C 1.376529 5.988006 7.756096 6.861726 4.435751 19 C 6.848965 5.214983 5.202604 14.223825 3.864204 20 C 6.830070 4.713900 5.236755 13.572994 3.841964 21 C 6.059127 2.196953 1.323571 12.313938 3.594827 22 C 2.313957 6.459938 7.932462 7.769749 4.805007 23 C 7.391140 5.364101 5.450287 14.493713 4.329297 24 C 2.453198 6.714648 8.615701 5.392294 5.549456 25 C 6.403003 1.322769 1.352565 11.777861 4.116799 26 C 3.743546 7.843937 9.629518 4.830628 6.819663 27 C 2.828237 6.591497 8.674767 4.831244 5.636139 28 C 4.877461 8.717872 10.572033 3.509214 7.924398 29 C 4.213333 7.605341 9.706622 3.509481 6.927548 30 C 5.069924 8.615128 10.611734 2.590980 7.976008 31 C 6.464220 9.753361 11.757143 1.162659 9.295212 32 H 3.327771 4.959248 6.082558 10.933729 2.142271 33 H 2.972969 2.730925 4.162124 9.479971 2.159790 34 H 4.067557 3.300840 3.916569 11.131471 2.193583 35 H 2.788817 5.287309 7.161569 9.302530 2.828772 36 H 4.057113 5.499132 6.959143 11.051047 2.764464 37 H 3.250573 6.381104 7.969270 10.119876 3.498861 38 H 3.788708 1.921181 4.050946 9.738588 1.932030 39 H 5.268539 3.538222 4.939754 11.520042 2.709100 40 H 7.580961 6.051516 5.757703 15.062968 4.726881 41 H 7.571707 5.289682 5.822851 13.981967 4.712020 42 H 6.410210 3.226026 2.152633 12.918273 4.004056 43 H 3.358003 7.318806 8.674649 7.741319 5.824177 44 H 7.105767 2.102383 2.149514 11.943527 4.950608 45 H 4.108437 8.208547 9.829336 5.631450 7.095598 46 H 2.446336 5.907666 8.069442 5.650478 4.877503 47 H 5.844273 9.638235 11.411353 3.492061 8.893966 48 H 4.841989 7.789187 9.953657 3.492749 7.268767 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523978 2.526597 0.000000 14 C 1.529563 3.901736 3.066678 0.000000 15 C 1.504671 2.906099 3.870916 2.485991 0.000000 16 C 3.155125 3.098678 1.395172 3.813607 4.486537 17 C 3.570324 3.635423 1.396258 3.628592 4.915796 18 C 3.672369 4.449760 5.905521 4.275571 2.218702 19 C 4.435459 4.400200 2.450309 4.832901 5.824542 20 C 4.744227 4.800174 2.441080 4.681953 6.168686 21 C 4.896079 2.530907 3.609265 6.110988 5.431324 22 C 3.910870 4.571899 6.187054 4.756880 2.436332 23 C 5.069546 5.082687 2.795985 5.174677 6.526004 24 C 4.938421 5.578842 7.044907 5.325982 3.582465 25 C 5.634051 3.474952 4.213448 6.560421 6.142879 26 C 6.168990 6.680554 8.326502 6.619045 4.728364 27 C 5.218584 5.877758 7.077810 5.347030 4.120565 28 C 7.360383 7.819787 9.434165 7.689201 5.975578 29 C 6.580945 7.143497 8.347644 6.620765 5.505698 30 C 7.542190 8.027244 9.448605 7.694548 6.305294 31 C 8.916343 9.352543 10.749088 8.998886 7.715453 32 H 1.094342 2.812467 2.633331 2.149632 2.107391 33 H 2.798788 1.093064 3.463435 4.149379 2.579343 34 H 2.762725 1.089948 2.829992 4.230682 3.124393 35 H 2.165248 4.184889 3.537960 1.091002 2.743756 36 H 2.170608 4.234973 2.692150 1.092994 3.440907 37 H 2.162975 4.699320 4.008222 1.093023 2.718733 38 H 3.220037 2.409644 2.727076 3.781446 3.745961 39 H 3.761870 3.869262 2.130343 3.645688 4.943528 40 H 5.145142 5.084887 3.426299 5.607604 6.464641 41 H 5.628970 5.707772 3.426357 5.390951 7.026906 42 H 5.086325 2.870352 3.919116 6.387117 5.615773 43 H 4.944827 5.449414 7.188714 5.797016 3.496177 44 H 6.481077 4.457950 5.010565 7.275159 6.979251 45 H 6.356972 6.822663 8.582435 6.942795 4.859613 46 H 4.565041 5.317422 6.248098 4.563322 3.713121 47 H 8.300169 8.702801 10.410590 8.673583 6.872190 48 H 7.043789 7.601417 8.608278 6.936060 6.136455 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640093 6.814340 0.000000 19 C 1.384614 2.782718 7.998674 0.000000 20 C 2.758201 1.391168 8.149098 2.424687 0.000000 21 C 3.745001 4.286248 6.826307 4.501598 4.967792 22 C 6.654369 7.289132 1.372954 8.007451 8.555813 23 C 2.367544 2.385241 8.645046 1.386527 1.385664 24 C 7.917049 7.797105 1.469655 9.266954 9.165017 25 C 4.877285 4.314800 7.252531 5.542642 5.040549 26 C 9.117328 9.143919 2.509721 10.483684 10.510539 27 C 8.133429 7.594786 2.481073 9.430612 8.962090 28 C 10.316507 10.141559 3.778461 11.674502 11.520283 29 C 9.454452 8.763548 3.760530 10.734660 10.120433 30 C 10.473109 9.976431 4.270775 11.793971 11.348637 31 C 11.819672 11.195319 5.699076 13.125832 12.557452 32 H 2.736680 3.856082 4.305599 3.967531 4.822796 33 H 4.135608 4.487381 3.628640 5.466151 5.742830 34 H 2.891525 4.123827 4.787099 4.167587 5.117534 35 H 4.548214 3.839407 4.089509 5.566464 4.988520 36 H 3.347268 3.002396 5.342215 4.128824 3.842412 37 H 4.527533 4.630486 4.294483 5.489160 5.574005 38 H 4.015343 2.893804 4.928731 5.069053 4.213437 39 H 3.351904 1.084164 6.606264 3.866821 2.148143 40 H 2.152417 3.866103 8.650497 1.083440 3.410880 41 H 3.842238 2.165457 8.917642 3.400447 1.084121 42 H 3.676457 4.781583 7.099554 4.361414 5.342864 43 H 7.572933 8.328516 2.219766 8.915317 9.581921 44 H 5.763159 4.862641 7.956968 6.323514 5.493204 45 H 9.229513 9.525888 2.744180 10.600628 10.868634 46 H 7.383960 6.649348 2.668703 8.633517 8.001695 47 H 11.240652 11.164999 4.653936 12.608543 12.543498 48 H 9.803724 8.856523 4.628109 11.027641 10.178108 21 22 23 24 25 21 C 0.000000 22 C 6.865958 0.000000 23 C 5.039478 8.844958 0.000000 24 C 7.829048 2.537097 9.800638 0.000000 25 C 2.089242 7.654394 5.589871 7.956774 0.000000 26 C 8.833092 3.023289 11.093470 1.402923 9.031413 27 C 8.045942 3.775602 9.771844 1.402355 7.827530 28 C 9.883760 4.406692 12.200166 2.424385 9.869864 29 C 9.184286 4.956925 11.006478 2.425259 8.776521 30 C 10.047800 5.215307 12.165941 2.801315 9.757747 31 C 11.279743 6.619980 13.437233 4.229635 10.841356 32 H 4.931872 4.210359 4.841051 5.685565 6.023751 33 H 3.201140 3.814234 6.125418 4.662407 3.870489 34 H 2.644259 4.596328 5.107549 6.056754 4.134341 35 H 6.394964 4.866510 5.723450 4.890016 6.515568 36 H 6.130151 5.780546 4.312243 6.390218 6.560707 37 H 6.992258 4.638566 5.929332 5.349368 7.579660 38 H 3.676306 5.656450 5.115917 5.626777 3.139005 39 H 4.673876 7.271872 3.372240 7.419843 4.259040 40 H 5.013043 8.508895 2.162160 9.982426 6.291595 41 H 5.752847 9.428316 2.144633 9.837035 5.505684 42 H 1.081205 6.933258 5.137455 8.216984 3.149025 43 H 7.602612 1.080619 9.816351 2.947138 8.460798 44 H 3.135008 8.473681 6.176488 8.520986 1.081465 45 H 8.945378 2.725220 11.329830 2.165017 9.368881 46 H 7.481373 4.041491 8.876042 2.146418 7.163691 47 H 10.712488 5.065767 13.185261 3.407462 10.756789 48 H 9.543962 5.899328 11.167104 3.408624 8.918063 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716433 3.716604 2.451651 2.451510 1.428320 32 H 6.806950 6.136970 8.074131 7.515918 8.388941 33 H 5.702760 5.024043 6.817097 6.258419 7.061846 34 H 7.053667 6.554471 8.282899 7.860948 8.644963 35 H 6.244503 4.653870 7.180324 5.842985 7.012766 36 H 7.699223 6.337729 8.754291 7.578837 8.706183 37 H 6.537071 5.503294 7.625867 6.756683 7.725864 38 H 6.923133 5.326029 7.787064 6.401906 7.563919 39 H 8.796031 7.039248 9.685839 8.115633 9.387411 40 H 11.140800 10.253511 12.380336 11.585005 12.589029 41 H 11.208829 9.502364 12.145377 10.582913 11.865031 42 H 9.154340 8.590675 10.284760 9.784768 10.576998 43 H 2.914549 4.322614 4.250990 5.322134 5.296567 44 H 9.593316 8.244803 10.320367 9.074349 10.085637 45 H 1.084897 3.404082 2.129728 3.873927 3.387462 46 H 3.392556 1.084077 3.871957 2.146736 3.396552 47 H 2.146235 3.872650 1.084704 3.409375 2.159063 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788793 0.000000 33 H 8.382099 3.255952 0.000000 34 H 10.009130 2.600690 1.779371 0.000000 35 H 8.253017 3.058783 4.262101 4.741865 0.000000 36 H 9.983775 2.497254 4.715036 4.522357 1.776206 37 H 9.032158 2.474151 4.856145 4.871243 1.774243 38 H 8.734670 4.031690 2.595470 3.460911 3.485384 39 H 10.537653 4.316174 4.524801 4.583227 3.536805 40 H 13.947560 4.492461 6.144171 4.647960 6.436760 41 H 13.010804 5.802737 6.595948 6.117765 5.550452 42 H 11.854810 4.892621 3.584325 2.543418 6.828029 43 H 6.630569 5.142608 4.653944 5.377114 5.922956 44 H 11.073435 6.955248 4.764853 5.186555 7.110688 45 H 4.579426 6.841231 5.857480 7.035024 6.727614 46 H 4.595302 5.568497 4.590281 6.085065 3.764337 47 H 2.674647 8.952499 7.679127 9.101302 8.210231 48 H 2.674652 8.044137 6.782695 8.410964 6.042509 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.982828 4.816682 0.000000 39 H 3.161981 4.703492 2.407624 0.000000 40 H 4.931703 6.133605 6.047654 4.950171 0.000000 41 H 4.514281 6.281909 4.762544 2.499039 4.299194 42 H 6.394124 7.165873 4.506812 5.344460 4.652682 43 H 6.815847 5.598893 6.651046 8.332533 9.348751 44 H 7.244164 8.325838 3.662560 4.640794 7.107336 45 H 8.026558 6.781308 7.418305 9.290098 11.169111 46 H 5.484926 4.852655 4.466947 6.038880 9.507909 47 H 9.749721 8.557211 8.798566 10.735896 13.276572 48 H 7.810197 7.145048 6.522547 8.103629 11.935241 41 42 43 44 45 41 H 0.000000 42 H 6.217626 0.000000 43 H 10.473554 7.597272 0.000000 44 H 5.767607 4.166306 9.282380 0.000000 45 H 11.639651 9.144809 2.246469 10.012207 0.000000 46 H 8.494078 8.085859 4.795917 7.557721 4.296969 47 H 13.190945 11.066844 4.697742 11.212812 2.451860 48 H 10.535558 10.230566 6.345080 9.101927 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760241 0.0623319 0.0596373 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4194909403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= -0.000000 -0.000004 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2616 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 34. Iteration 1 A^-1*A deviation from orthogonality is 3.67D-15 for 1628 992. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000603 -0.000002867 -0.000001968 2 9 0.000000405 -0.000002139 -0.000000849 3 9 -0.000000556 0.000001116 -0.000000340 4 8 0.000000056 0.000001603 0.000000475 5 7 -0.000000195 -0.000000495 0.000002821 6 7 -0.000000024 -0.000000229 -0.000001051 7 7 -0.000000331 0.000000375 0.000003519 8 7 -0.000000196 -0.000001156 0.000004764 9 7 -0.000000420 0.000002429 0.000000166 10 6 -0.000000309 -0.000000411 0.000000273 11 6 0.000000021 0.000000036 -0.000001709 12 6 0.000000046 -0.000001728 0.000001074 13 6 -0.000000032 0.000000304 0.000000289 14 6 -0.000000039 0.000001146 -0.000002447 15 6 0.000000354 -0.000000961 -0.000001645 16 6 0.000000628 -0.000000744 -0.000000332 17 6 -0.000000120 0.000001804 0.000000403 18 6 0.000000613 -0.000000945 -0.000001330 19 6 -0.000000496 -0.000000566 -0.000000895 20 6 -0.000000343 0.000002068 0.000000100 21 6 0.000000162 -0.000002267 0.000003641 22 6 0.000000071 -0.000002640 -0.000001835 23 6 0.000000483 0.000000873 0.000000403 24 6 -0.000000164 -0.000000404 -0.000001199 25 6 -0.000000066 0.000000110 0.000004474 26 6 0.000000107 -0.000001076 -0.000001340 27 6 -0.000000074 0.000001175 -0.000000374 28 6 -0.000000009 -0.000000458 -0.000000987 29 6 -0.000000154 0.000001996 -0.000000507 30 6 -0.000000140 0.000001093 -0.000000245 31 6 0.000000121 0.000002018 -0.000000729 32 1 0.000000189 -0.000001390 -0.000001942 33 1 0.000000057 -0.000001355 0.000001315 34 1 0.000000205 -0.000002368 0.000000940 35 1 -0.000000119 0.000001870 -0.000002273 36 1 -0.000000054 0.000001362 -0.000002731 37 1 0.000000209 0.000000631 -0.000003846 38 1 -0.000000204 0.000001413 0.000001592 39 1 -0.000000504 0.000002620 0.000000532 40 1 0.000000349 -0.000001466 -0.000000670 41 1 -0.000000348 0.000003209 0.000000532 42 1 0.000000182 -0.000002847 0.000003231 43 1 0.000000352 -0.000003510 -0.000001765 44 1 -0.000000504 0.000001062 0.000005634 45 1 0.000000656 -0.000002281 -0.000001447 46 1 -0.000000249 0.000001886 -0.000000652 47 1 0.000000170 -0.000001075 -0.000000949 48 1 -0.000000389 0.000003180 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000632 RMS 0.000000130 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 30 115 DE= -1.18D-11 DEPred=-1.90D-11 R= 6.23D-01 Trust test= 6.23D-01 RLast= 2.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00036 0.00192 0.00290 0.00345 0.00466 Eigenvalues --- 0.00565 0.01005 0.01242 0.01438 0.01523 Eigenvalues --- 0.01817 0.01933 0.01957 0.02060 0.02074 Eigenvalues --- 0.02137 0.02141 0.02165 0.02170 0.02200 Eigenvalues --- 0.02205 0.02211 0.02223 0.02239 0.02248 Eigenvalues --- 0.02262 0.02269 0.02277 0.02302 0.02490 Eigenvalues --- 0.02521 0.02827 0.02906 0.03884 0.04741 Eigenvalues --- 0.04894 0.04970 0.05528 0.05583 0.05688 Eigenvalues --- 0.05779 0.05909 0.06322 0.06839 0.07174 Eigenvalues --- 0.07508 0.08201 0.09179 0.09231 0.12056 Eigenvalues --- 0.13027 0.13395 0.14611 0.15875 0.15991 Eigenvalues --- 0.16001 0.16003 0.16010 0.16018 0.16040 Eigenvalues --- 0.16042 0.16124 0.16677 0.16765 0.17228 Eigenvalues --- 0.17910 0.18465 0.19589 0.20537 0.21814 Eigenvalues --- 0.22443 0.22617 0.23286 0.23640 0.24185 Eigenvalues --- 0.24385 0.24460 0.24901 0.24996 0.25050 Eigenvalues --- 0.25217 0.25900 0.25995 0.26869 0.27671 Eigenvalues --- 0.28199 0.28460 0.29452 0.31005 0.31583 Eigenvalues --- 0.31977 0.32477 0.33359 0.34453 0.34504 Eigenvalues --- 0.34567 0.34635 0.34787 0.35117 0.35353 Eigenvalues --- 0.35412 0.35432 0.35491 0.35523 0.35595 Eigenvalues --- 0.35662 0.35695 0.35926 0.36128 0.36171 Eigenvalues --- 0.37397 0.41371 0.42249 0.42560 0.42940 Eigenvalues --- 0.43250 0.43656 0.45330 0.46267 0.46327 Eigenvalues --- 0.46878 0.46902 0.47614 0.47739 0.48119 Eigenvalues --- 0.48840 0.49009 0.49729 0.52162 0.53160 Eigenvalues --- 0.53768 0.56013 0.56778 0.57478 0.60852 Eigenvalues --- 0.62555 0.65660 1.26965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.52926947D-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: 0.32169 0.67831 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65393 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 0.00000 -0.00000 0.00000 -0.00000 2.55028 R8 2.73656 0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 -0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 -0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61852 0.00000 0.00000 0.00000 0.00000 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 2.04207 -0.00000 0.00000 -0.00000 0.00000 2.04207 R40 2.65114 0.00000 -0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 -0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69913 0.00000 0.00000 -0.00000 0.00000 2.69913 A1 1.56373 0.00000 0.00000 -0.00000 0.00000 1.56373 A2 1.86931 0.00000 0.00000 0.00000 0.00000 1.86931 A3 2.09774 -0.00000 -0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 0.00000 0.00000 0.00000 0.00000 1.91096 A5 2.27378 -0.00000 -0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A7 1.79351 0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90864 -0.00000 -0.00000 -0.00000 -0.00000 1.90864 A14 1.92468 -0.00000 0.00000 -0.00000 0.00000 1.92468 A15 1.94170 -0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 0.00000 0.00000 -0.00000 0.00000 1.96967 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A19 1.90047 -0.00000 -0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 -0.00000 0.00000 -0.00000 1.87278 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 0.00000 0.00000 -0.00000 0.00000 1.89321 A23 1.87753 0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 0.00000 -0.00000 0.00000 -0.00000 1.89622 A25 1.94583 0.00000 0.00000 0.00000 0.00000 1.94583 A26 1.90580 -0.00000 0.00000 0.00000 0.00000 1.90580 A27 2.14683 -0.00000 -0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 0.00000 0.00000 0.00000 0.00000 2.10647 A29 2.02988 0.00000 0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 0.00000 -0.00000 0.00000 0.00000 1.92527 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92005 0.00000 0.00000 0.00000 0.00000 1.92005 A33 1.89954 -0.00000 -0.00000 -0.00000 -0.00000 1.89954 A34 1.89642 -0.00000 -0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 -0.00000 -0.00000 -0.00000 -0.00000 1.89118 A36 1.98258 -0.00000 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3.14041 -0.00000 -0.00000 0.00000 -0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14097 0.00000 -0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 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 0.000377 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.656074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701750 2.561326 2 9 0 -3.564251 -1.135656 1.728423 3 9 0 -6.998794 -1.092818 -1.443573 4 8 0 -0.864747 0.296282 -1.249952 5 7 0 -2.135528 2.031957 0.742240 6 7 0 1.550927 -1.020040 0.227148 7 7 0 -1.833467 2.739984 -0.366249 8 7 0 -3.515266 3.729878 0.759051 9 7 0 8.659196 0.911950 -1.677968 10 6 0 -1.554881 -0.207051 -0.135180 11 6 0 -0.884127 -1.560256 0.255168 12 6 0 -1.433978 0.798786 1.032369 13 6 0 -3.029923 -0.450650 -0.476126 14 6 0 -0.801604 -2.504703 -0.945154 15 6 0 0.479667 -1.381914 0.865328 16 6 0 -3.962320 -0.898760 0.460003 17 6 0 -3.507810 -0.232456 -1.769785 18 6 0 2.650899 -0.965751 1.052948 19 6 0 -5.297007 -1.122087 0.166927 20 6 0 -4.838935 -0.442703 -2.115115 21 6 0 -3.139771 2.632603 1.396885 22 6 0 2.402113 -1.304601 2.359963 23 6 0 -5.712458 -0.884508 -1.134385 24 6 0 3.947698 -0.566700 0.488189 25 6 0 -2.690747 3.745944 -0.313023 26 6 0 5.110930 -0.519209 1.271024 27 6 0 4.033278 -0.222346 -0.868534 28 6 0 6.322954 -0.139980 0.719947 29 6 0 5.240445 0.158407 -1.431422 30 6 0 6.394712 0.201806 -0.638264 31 6 0 7.643024 0.593302 -1.211454 32 1 0 -1.525463 -2.012159 1.018095 33 1 0 -0.376788 1.029785 1.186570 34 1 0 -1.850138 0.392421 1.954142 35 1 0 -0.146594 -2.087134 -1.711237 36 1 0 -1.792577 -2.665234 -1.377402 37 1 0 -0.401446 -3.472649 -0.632657 38 1 0 -1.066348 1.250174 -1.305896 39 1 0 -2.801641 0.105026 -2.520014 40 1 0 -5.984064 -1.468846 0.929523 41 1 0 -5.197491 -0.270205 -3.123579 42 1 0 -3.552483 2.246636 2.318678 43 1 0 3.084736 -1.344339 3.196734 44 1 0 -2.712115 4.513925 -1.074151 45 1 0 5.076443 -0.781635 2.323139 46 1 0 3.134873 -0.257777 -1.474205 47 1 0 7.216283 -0.107137 1.334331 48 1 0 5.295611 0.423008 -2.482051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430789 0.000000 3 F 8.744295 4.675413 0.000000 4 O 4.596437 4.267140 6.292346 0.000000 5 N 5.057591 3.612144 6.180077 2.931941 0.000000 6 N 2.560016 5.332189 8.711735 3.122501 4.813518 7 N 5.914132 4.733271 6.521626 2.773270 1.349552 8 N 7.137798 4.961401 6.343888 4.780263 2.187897 9 N 9.346088 12.853359 15.787548 9.553415 11.119257 10 C 3.849725 2.893595 5.668569 1.404402 2.473898 11 C 2.830306 3.087690 6.363440 2.390083 3.835002 12 C 3.655496 2.960511 6.377746 2.405311 1.448123 13 C 5.008345 2.369553 4.135248 2.417581 2.906492 14 C 3.917830 4.080995 6.375500 2.818228 5.020751 15 C 1.747025 4.142325 7.832113 3.016323 4.302199 16 C 5.222232 1.350359 3.589072 3.734571 3.464957 17 C 6.249094 3.613366 3.610208 2.745100 3.649794 18 C 2.535378 6.254057 9.968217 4.388148 5.656207 19 C 6.530113 2.332573 2.343213 4.864590 4.502658 20 C 7.395734 4.108258 2.353425 4.133857 4.647238 21 C 5.939471 3.806557 6.069516 4.199984 1.340835 22 C 1.710515 6.002074 10.143412 5.125104 5.860020 23 C 7.489789 3.587972 1.339272 4.990784 4.982160 24 C 3.975909 7.634872 11.128082 5.188979 6.619910 25 C 7.055632 5.362885 6.576551 4.014010 2.087965 26 C 4.698510 8.709075 12.423505 6.536747 7.700598 27 C 4.972799 8.080889 11.081290 4.940152 6.762443 28 C 6.072993 9.988254 13.529882 7.465513 8.732911 29 C 6.289768 9.443617 12.303036 6.109445 7.914542 30 C 6.761450 10.323321 13.480006 7.285797 8.832907 31 C 8.185782 11.714743 14.740411 8.513042 10.075055 32 H 2.767355 2.330124 6.071437 3.302950 4.099165 33 H 3.259169 3.891358 7.434653 2.590902 2.072425 34 H 3.393807 2.307413 6.345003 3.353574 2.058697 35 H 4.382719 4.941351 6.929138 2.531640 5.190598 36 H 4.786386 3.889034 5.438894 3.106074 5.164698 37 H 3.829460 4.586892 7.060184 3.847148 5.932797 38 H 5.193309 4.597694 6.379850 0.976566 2.439096 39 H 6.457761 4.491112 4.495514 2.324047 3.846955 40 H 6.933423 2.569971 2.608191 5.837224 5.205951 41 H 8.351463 5.192148 2.596884 4.754372 5.442437 42 H 5.845076 3.433430 6.097831 4.874722 2.130494 43 H 2.445364 6.812380 11.102851 6.169528 6.683942 44 H 7.990089 6.363830 7.067365 4.607839 3.129200 45 H 4.429052 8.668368 12.652917 7.016169 7.901143 46 H 4.904637 7.477016 10.168060 4.044037 6.158948 47 H 6.771537 10.836654 14.517463 8.493781 9.611590 48 H 7.113904 9.932506 12.430952 6.283641 8.258729 6 7 8 9 10 6 N 0.000000 7 N 5.093527 0.000000 8 N 6.964980 2.252696 0.000000 9 N 7.608518 10.731182 12.731744 0.000000 10 C 3.230831 2.969178 4.488003 10.390366 0.000000 11 C 2.494415 4.447412 5.929781 10.046085 1.559951 12 C 3.586943 2.425691 3.605241 10.451358 1.545800 13 C 4.669366 3.409359 4.386118 11.829480 1.533406 14 C 3.018761 5.376487 7.009870 10.085498 2.550037 15 C 1.298392 4.884405 6.488544 8.867629 2.553567 16 C 5.519494 4.295948 4.659783 12.928737 2.574581 17 C 5.495348 3.689003 4.700549 12.221053 2.546864 18 C 1.376529 5.987999 7.756088 6.861727 4.435748 19 C 6.848959 5.214977 5.202574 14.223802 3.864203 20 C 6.830069 4.713901 5.236731 13.572977 3.841964 21 C 6.059102 2.196953 1.323571 12.313853 3.594820 22 C 2.313956 6.459957 7.932482 7.769753 4.805014 23 C 7.391137 5.364098 5.450258 14.493694 4.329297 24 C 2.453197 6.714618 8.615671 5.392295 5.549442 25 C 6.402982 1.322769 1.352565 11.777767 4.116793 26 C 3.743545 7.843956 9.629544 4.830628 6.819668 27 C 2.828233 6.591387 8.674654 4.831245 5.636094 28 C 4.877459 8.717867 10.572034 3.509213 7.924394 29 C 4.213329 7.605219 9.706496 3.509482 6.927500 30 C 5.069921 8.615060 10.611666 2.590980 7.975981 31 C 6.464217 9.753281 11.757059 1.162659 9.295181 32 H 3.327773 4.959248 6.082549 10.933729 2.142270 33 H 2.972937 2.730923 4.162129 9.479898 2.159789 34 H 4.067530 3.300840 3.916569 11.131407 2.193584 35 H 2.788835 5.287305 7.161556 9.302556 2.828769 36 H 4.057125 5.499135 6.959134 11.051070 2.764468 37 H 3.250587 6.381103 7.969261 10.119911 3.498861 38 H 3.788696 1.921182 4.050943 9.738533 1.932031 39 H 5.268540 3.538229 4.939744 11.520023 2.709102 40 H 7.580952 6.051507 5.757669 15.062943 4.726879 41 H 7.571708 5.289684 5.822830 13.981954 4.712020 42 H 6.410184 3.226026 2.152633 12.918191 4.004049 43 H 3.358003 7.318829 8.674676 7.741328 5.824184 44 H 7.105749 2.102383 2.149514 11.943430 4.950603 45 H 4.108440 8.208621 9.829424 5.631448 7.095627 46 H 2.446331 5.907498 8.069273 5.650480 4.877433 47 H 5.844271 9.638259 11.411388 3.492060 8.893973 48 H 4.841984 7.789014 9.953476 3.492752 7.268701 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901735 3.066680 0.000000 15 C 1.504671 2.906096 3.870914 2.485992 0.000000 16 C 3.155123 3.098674 1.395172 3.813612 4.486532 17 C 3.570322 3.635425 1.396258 3.628591 4.915796 18 C 3.672370 4.449745 5.905517 4.275578 2.218702 19 C 4.435458 4.400198 2.450309 4.832907 5.824538 20 C 4.744224 4.800175 2.441079 4.681954 6.168685 21 C 4.896071 2.530906 3.609250 6.110980 5.431319 22 C 3.910870 4.571907 6.187055 4.756874 2.436332 23 C 5.069544 5.082686 2.795985 5.174681 6.526000 24 C 4.938420 5.578810 7.044897 5.325993 3.582464 25 C 5.634046 3.474952 4.213436 6.560415 6.142879 26 C 6.168991 6.680560 8.326507 6.619040 4.728365 27 C 5.218580 5.877672 7.077775 5.347065 4.120561 28 C 7.360382 7.819775 9.434162 7.689201 5.975578 29 C 6.580940 7.143408 8.347606 6.620799 5.505693 30 C 7.542186 8.027190 9.448583 7.694566 6.305292 31 C 8.916339 9.352482 10.749062 8.998906 7.715451 32 H 1.094343 2.812469 2.633326 2.149632 2.107390 33 H 2.798789 1.093064 3.463434 4.149377 2.579342 34 H 2.762724 1.089948 2.829994 4.230682 3.124384 35 H 2.165248 4.184885 3.537960 1.091002 2.743761 36 H 2.170609 4.234977 2.692156 1.092994 3.440907 37 H 2.162975 4.699319 4.008226 1.093024 2.718730 38 H 3.220037 2.409644 2.727076 3.781445 3.745966 39 H 3.761869 3.869267 2.130344 3.645685 4.943532 40 H 5.145140 5.084881 3.426299 5.607611 6.464634 41 H 5.628967 5.707774 3.426356 5.390950 7.026906 42 H 5.086317 2.870353 3.919100 6.387108 5.615767 43 H 4.944826 5.449425 7.188716 5.797010 3.496177 44 H 6.481073 4.457951 5.010553 7.275152 6.979253 45 H 6.356976 6.822711 8.582459 6.942776 4.859619 46 H 4.565035 5.317296 6.248045 4.563379 3.713114 47 H 8.300168 8.702809 10.410595 8.673574 6.872191 48 H 7.043782 7.601298 8.608224 6.936107 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640085 6.814341 0.000000 19 C 1.384615 2.782718 7.998668 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744978 4.286235 6.826295 4.501573 4.967776 22 C 6.654364 7.289137 1.372954 8.007445 8.555815 23 C 2.367543 2.385241 8.645043 1.386527 1.385664 24 C 7.917035 7.797100 1.469654 9.266943 9.165014 25 C 4.877268 4.314790 7.252526 5.542622 5.040536 26 C 9.117328 9.143928 2.509722 10.483684 10.510546 27 C 8.133395 7.594759 2.481071 9.430584 8.962068 28 C 10.316500 10.141560 3.778462 11.674496 11.520285 29 C 9.454416 8.763518 3.760529 10.734630 10.120409 30 C 10.473086 9.976415 4.270775 11.793952 11.348625 31 C 11.819646 11.195299 5.699077 13.125810 12.557436 32 H 2.736675 3.856075 4.305599 3.967525 4.822788 33 H 4.135605 4.487382 3.628624 5.466149 5.742830 34 H 2.891524 4.123831 4.787078 4.167587 5.117537 35 H 4.548216 3.839404 4.089522 5.566467 4.988519 36 H 3.347278 3.002399 5.342221 4.128835 3.842416 37 H 4.527542 4.630487 4.294486 5.489171 5.574008 38 H 4.015341 2.893808 4.928731 5.069053 4.213440 39 H 3.351904 1.084164 6.606271 3.866821 2.148143 40 H 2.152417 3.866103 8.650487 1.083440 3.410881 41 H 3.842238 2.165457 8.917645 3.400446 1.084121 42 H 3.676432 4.781571 7.099539 4.361386 5.342847 43 H 7.572927 8.328521 2.219766 8.915309 9.581923 44 H 5.763142 4.862630 7.956967 6.323494 5.493189 45 H 9.229530 9.525913 2.744184 10.600642 10.868656 46 H 7.383912 6.649304 2.668701 8.633478 8.001660 47 H 11.240652 11.165008 4.653936 12.608544 12.543506 48 H 9.803674 8.856477 4.628107 11.027600 10.178070 21 22 23 24 25 21 C 0.000000 22 C 6.865972 0.000000 23 C 5.039456 8.844955 0.000000 24 C 7.829016 2.537099 9.800631 0.000000 25 C 2.089243 7.654416 5.589853 7.956746 0.000000 26 C 8.833109 3.023295 11.093474 1.402923 9.031440 27 C 8.045836 3.775601 9.771822 1.402355 7.827415 28 C 9.883755 4.406698 12.200165 2.424385 9.869865 29 C 9.184170 4.956927 11.006453 2.425259 8.776392 30 C 10.047734 5.215311 12.165927 2.801316 9.757677 31 C 11.279665 6.619985 13.437216 4.229636 10.841271 32 H 4.931864 4.210357 4.841043 5.685565 6.023745 33 H 3.201145 3.814250 6.125417 4.662369 3.870492 34 H 2.644258 4.596327 5.107550 6.056719 4.134341 35 H 6.394954 4.866512 5.723452 4.890033 6.515559 36 H 6.130145 5.780541 4.312251 6.390230 6.560702 37 H 6.992251 4.638551 5.929339 5.349382 7.579654 38 H 3.676304 5.656467 5.115918 5.626760 3.139003 39 H 4.673871 7.271883 3.372240 7.419844 4.259035 40 H 5.013015 8.508884 2.162160 9.982412 6.291573 41 H 5.752834 9.428319 2.144633 9.837035 5.505673 42 H 1.081205 6.933268 5.137431 8.216950 3.149026 43 H 7.602632 1.080619 9.816347 2.947142 8.460826 44 H 3.135009 8.473707 6.176469 8.520961 1.081465 45 H 8.945453 2.725231 11.329847 2.165018 9.368968 46 H 7.481217 4.041488 8.876009 2.146418 7.163517 47 H 10.712512 5.065774 13.185265 3.407462 10.756823 48 H 9.543800 5.899327 11.167067 3.408624 8.917876 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136970 8.074131 7.515917 8.388941 33 H 5.702768 5.023939 6.817084 6.258314 7.061783 34 H 7.053665 6.554390 8.282882 7.860864 8.644909 35 H 6.244504 4.653913 7.180329 5.843026 7.012788 36 H 7.699220 6.337763 8.754292 7.578871 8.706202 37 H 6.537055 5.503351 7.625862 6.756740 7.725892 38 H 6.923149 5.325954 7.787063 6.401824 7.563876 39 H 8.796045 7.039224 9.685846 8.115604 9.387399 40 H 11.140795 10.253482 12.380327 11.584974 12.589008 41 H 11.208839 9.502347 12.145382 10.582893 11.865022 42 H 9.154354 8.590574 10.284752 9.784658 10.576934 43 H 2.914560 4.322616 4.251001 5.322139 5.296576 44 H 9.593348 8.244687 10.320373 9.074216 10.085567 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159063 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788793 0.000000 33 H 8.382030 3.255958 0.000000 34 H 10.009070 2.600693 1.779371 0.000000 35 H 8.253041 3.058782 4.262096 4.741862 0.000000 36 H 9.983796 2.497251 4.715038 4.522362 1.776206 37 H 9.032190 2.474153 4.856142 4.871244 1.774242 38 H 8.734619 4.031691 2.595467 3.460912 3.485379 39 H 10.537636 4.316169 4.524805 4.583233 3.536800 40 H 13.947536 4.492455 6.144166 4.647957 6.436765 41 H 13.010791 5.802728 6.595949 6.117769 5.550450 42 H 11.854734 4.892613 3.584332 2.543418 6.828019 43 H 6.630578 5.142605 4.653963 5.377114 5.922957 44 H 11.073349 6.955243 4.764855 5.186555 7.110679 45 H 4.579426 6.841235 5.857538 7.035061 6.727602 46 H 4.595302 5.568496 4.590131 6.084954 3.764406 47 H 2.674648 8.952499 7.679137 9.101303 8.210227 48 H 2.674653 8.044135 6.782557 8.410855 6.042563 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982831 4.816680 0.000000 39 H 3.161980 4.703490 2.407631 0.000000 40 H 4.931714 6.133617 6.047652 4.950171 0.000000 41 H 4.514282 6.281910 4.762548 2.499037 4.299195 42 H 6.394118 7.165866 4.506810 5.344454 4.652649 43 H 6.815840 5.598876 6.651065 8.332545 9.348737 44 H 7.244159 8.325832 3.662558 4.640789 7.107314 45 H 8.026543 6.781265 7.418357 9.290129 11.169119 46 H 5.484978 4.852747 4.466822 6.038836 9.507870 47 H 9.749714 8.557190 8.798583 10.735911 13.276568 48 H 7.810243 7.145128 6.522428 8.103582 11.935201 41 42 43 44 45 41 H 0.000000 42 H 6.217611 0.000000 43 H 10.473557 7.597286 0.000000 44 H 5.767594 4.166306 9.282414 0.000000 45 H 11.639674 9.144879 2.246486 10.012301 0.000000 46 H 8.494049 8.085714 4.795916 7.557543 4.296970 47 H 13.190956 11.066865 4.697754 11.212853 2.451857 48 H 10.535525 10.230415 6.345084 9.101729 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760239 0.0623323 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4213786723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1628. 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 5.55D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3131 590. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000412 -0.000002914 -0.000001963 2 9 0.000000276 -0.000002228 -0.000000737 3 9 -0.000000137 0.000001154 -0.000000176 4 8 -0.000000197 0.000001329 0.000000561 5 7 0.000000018 -0.000001073 0.000002760 6 7 0.000000106 -0.000000186 -0.000001224 7 7 -0.000000268 0.000000259 0.000003515 8 7 -0.000000133 -0.000001056 0.000004831 9 7 -0.000000304 0.000002462 -0.000000036 10 6 0.000000003 0.000000023 0.000000123 11 6 0.000000112 -0.000000357 -0.000001532 12 6 0.000000064 -0.000001263 0.000001257 13 6 -0.000000090 0.000000331 -0.000000091 14 6 0.000000064 0.000000980 -0.000002670 15 6 0.000000275 -0.000000968 -0.000001529 16 6 0.000000115 -0.000000828 -0.000000309 17 6 -0.000000211 0.000001759 0.000000362 18 6 0.000000134 -0.000001049 -0.000001447 19 6 0.000000182 -0.000000580 -0.000000338 20 6 -0.000000249 0.000002079 0.000000256 21 6 0.000000038 -0.000001878 0.000003506 22 6 0.000000415 -0.000002548 -0.000001706 23 6 -0.000000143 0.000000913 -0.000000236 24 6 0.000000120 -0.000000321 -0.000001035 25 6 -0.000000340 0.000000191 0.000004731 26 6 0.000000181 -0.000001114 -0.000001166 27 6 -0.000000118 0.000001235 -0.000000761 28 6 0.000000070 -0.000000460 -0.000000723 29 6 -0.000000326 0.000001932 -0.000000493 30 6 -0.000000151 0.000001139 -0.000000569 31 6 -0.000000053 0.000001927 -0.000000314 32 1 0.000000279 -0.000001273 -0.000001993 33 1 0.000000072 -0.000001399 0.000001331 34 1 0.000000262 -0.000002367 0.000000779 35 1 -0.000000100 0.000001920 -0.000002251 36 1 -0.000000001 0.000001437 -0.000002681 37 1 0.000000135 0.000000685 -0.000003799 38 1 -0.000000272 0.000001391 0.000001676 39 1 -0.000000355 0.000002665 0.000000615 40 1 0.000000195 -0.000001491 -0.000000750 41 1 -0.000000420 0.000003197 0.000000502 42 1 0.000000164 -0.000002898 0.000003165 43 1 0.000000519 -0.000003467 -0.000001821 44 1 -0.000000447 0.000001027 0.000005621 45 1 0.000000420 -0.000002304 -0.000001500 46 1 -0.000000169 0.000001861 -0.000000589 47 1 0.000000209 -0.000001045 -0.000000991 48 1 -0.000000359 0.000003169 -0.000000158 ------------------------------------------------------------------- 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 0.000000162 RMS 0.000000032 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 29 116 DE= 3.82D-11 DEPred=-3.66D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00038 0.00195 0.00302 0.00350 0.00455 Eigenvalues --- 0.00567 0.01005 0.01211 0.01439 0.01526 Eigenvalues --- 0.01816 0.01932 0.01957 0.02067 0.02074 Eigenvalues --- 0.02137 0.02151 0.02165 0.02173 0.02202 Eigenvalues --- 0.02206 0.02214 0.02222 0.02240 0.02249 Eigenvalues --- 0.02263 0.02269 0.02278 0.02303 0.02492 Eigenvalues --- 0.02523 0.02821 0.02918 0.03882 0.04743 Eigenvalues --- 0.04854 0.04962 0.05518 0.05593 0.05694 Eigenvalues --- 0.05775 0.05908 0.06314 0.06884 0.07271 Eigenvalues --- 0.07534 0.08215 0.09203 0.09239 0.12264 Eigenvalues --- 0.13316 0.13502 0.15170 0.15856 0.15991 Eigenvalues --- 0.16001 0.16004 0.16011 0.16018 0.16039 Eigenvalues --- 0.16048 0.16119 0.16617 0.16814 0.17200 Eigenvalues --- 0.17973 0.18577 0.19975 0.20685 0.21822 Eigenvalues --- 0.22446 0.22619 0.23290 0.23611 0.24196 Eigenvalues --- 0.24346 0.24486 0.24919 0.25007 0.25057 Eigenvalues --- 0.25229 0.25928 0.26076 0.26856 0.27768 Eigenvalues --- 0.28073 0.28666 0.29396 0.30912 0.31454 Eigenvalues --- 0.31999 0.32608 0.33381 0.34455 0.34507 Eigenvalues --- 0.34565 0.34613 0.34786 0.35117 0.35390 Eigenvalues --- 0.35416 0.35436 0.35497 0.35528 0.35594 Eigenvalues --- 0.35635 0.35699 0.35937 0.36131 0.36175 Eigenvalues --- 0.37368 0.41383 0.42250 0.42684 0.42961 Eigenvalues --- 0.43212 0.43850 0.45343 0.46169 0.46324 Eigenvalues --- 0.46817 0.46899 0.47615 0.47730 0.48153 Eigenvalues --- 0.48875 0.48952 0.49535 0.52200 0.53103 Eigenvalues --- 0.53823 0.55897 0.56910 0.57451 0.60881 Eigenvalues --- 0.62576 0.65707 1.27079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.41946380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52009 0.47991 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 0.00000 0.00000 -0.00000 0.00000 3.23241 R3 2.55181 -0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 -0.00000 0.00000 -0.00000 2.53086 R5 2.65393 -0.00000 -0.00000 0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 -0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 0.00000 -0.00000 2.60126 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50119 0.00000 -0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 -0.00000 0.00000 -0.00000 2.06801 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 -0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 0.00000 -0.00000 2.61654 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 3.14041 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D122 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 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 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.047268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701771 2.561316 2 9 0 -3.564248 -1.135659 1.728423 3 9 0 -6.998801 -1.092806 -1.443563 4 8 0 -0.864750 0.296280 -1.249957 5 7 0 -2.135520 2.031954 0.742242 6 7 0 1.550925 -1.020043 0.227143 7 7 0 -1.833463 2.739981 -0.366248 8 7 0 -3.515251 3.729880 0.759064 9 7 0 8.659195 0.911961 -1.677958 10 6 0 -1.554881 -0.207054 -0.135184 11 6 0 -0.884129 -1.560261 0.255158 12 6 0 -1.433972 0.798780 1.032367 13 6 0 -3.029925 -0.450649 -0.476127 14 6 0 -0.801606 -2.504703 -0.945167 15 6 0 0.479666 -1.381923 0.865319 16 6 0 -3.962320 -0.898759 0.460005 17 6 0 -3.507816 -0.232452 -1.769784 18 6 0 2.650897 -0.965757 1.052944 19 6 0 -5.297008 -1.122083 0.166932 20 6 0 -4.838942 -0.442695 -2.115109 21 6 0 -3.139756 2.632603 1.396894 22 6 0 2.402111 -1.304616 2.359957 23 6 0 -5.712463 -0.884500 -1.134378 24 6 0 3.947696 -0.566701 0.488188 25 6 0 -2.690739 3.745944 -0.313015 26 6 0 5.110917 -0.519167 1.271036 27 6 0 4.033285 -0.222384 -0.868543 28 6 0 6.322942 -0.139935 0.719961 29 6 0 5.240453 0.158372 -1.431429 30 6 0 6.394710 0.201811 -0.638259 31 6 0 7.643023 0.593311 -1.211446 32 1 0 -1.525465 -2.012166 1.018083 33 1 0 -0.376781 1.029777 1.186565 34 1 0 -1.850131 0.392415 1.954140 35 1 0 -0.146594 -2.087132 -1.711247 36 1 0 -1.792579 -2.665230 -1.377418 37 1 0 -0.401450 -3.472652 -0.632674 38 1 0 -1.066351 1.250172 -1.305899 39 1 0 -2.801648 0.105030 -2.520013 40 1 0 -5.984064 -1.468842 0.929529 41 1 0 -5.197500 -0.270194 -3.123573 42 1 0 -3.552465 2.246636 2.318689 43 1 0 3.084733 -1.344363 3.196727 44 1 0 -2.712108 4.513927 -1.074142 45 1 0 5.076422 -0.781558 2.323159 46 1 0 3.134888 -0.257847 -1.474224 47 1 0 7.216263 -0.107058 1.334355 48 1 0 5.295627 0.422942 -2.482065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430784 0.000000 3 F 8.744291 4.675412 0.000000 4 O 4.596441 4.267140 6.292346 0.000000 5 N 5.057593 3.612145 6.180078 2.931941 0.000000 6 N 2.560016 5.332186 8.711737 3.122502 4.813511 7 N 5.914137 4.733271 6.521624 2.773269 1.349552 8 N 7.137799 4.961404 6.343893 4.780265 2.187897 9 N 9.346089 12.853355 15.787554 9.553417 11.119246 10 C 3.849726 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835002 12 C 3.655498 2.960511 6.377746 2.405311 1.448123 13 C 5.008343 2.369553 4.135248 2.417581 2.906493 14 C 3.917828 4.080999 6.375505 2.818225 5.020751 15 C 1.747025 4.142322 7.832112 3.016325 4.302197 16 C 5.222228 1.350359 3.589072 3.734572 3.464958 17 C 6.249093 3.613366 3.610208 2.745099 3.649795 18 C 2.535378 6.254051 9.968217 4.388151 5.656200 19 C 6.530108 2.332573 2.343213 4.864590 4.502659 20 C 7.395733 4.108258 2.353425 4.133856 4.647239 21 C 5.939471 3.806561 6.069521 4.199985 1.340835 22 C 1.710515 6.002067 10.143409 5.125108 5.860017 23 C 7.489785 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634867 11.128083 5.188981 6.619900 25 C 7.055635 5.362886 6.576552 4.014010 2.087965 26 C 4.698510 8.709062 12.423501 6.536740 7.700565 27 C 4.972799 8.080892 11.081299 4.940166 6.762458 28 C 6.072993 9.988242 13.529879 7.465506 8.732879 29 C 6.289768 9.443619 12.303045 6.109457 7.914553 30 C 6.761451 10.323316 13.480010 7.285799 8.832895 31 C 8.185783 11.714738 14.740416 8.513044 10.075043 32 H 2.767354 2.330125 6.071435 3.302950 4.099166 33 H 3.259173 3.891358 7.434653 2.590902 2.072425 34 H 3.393806 2.307413 6.345003 3.353573 2.058697 35 H 4.382716 4.941355 6.929147 2.531638 5.190598 36 H 4.786385 3.889042 5.438900 3.106068 5.164698 37 H 3.829457 4.586895 7.060187 3.847146 5.932797 38 H 5.193314 4.597694 6.379848 0.976566 2.439096 39 H 6.457762 4.491111 4.495514 2.324046 3.846956 40 H 6.933418 2.569971 2.608191 5.837224 5.205952 41 H 8.351461 5.192149 2.596884 4.754372 5.442438 42 H 5.845074 3.433435 6.097839 4.874724 2.130494 43 H 2.445364 6.812373 11.102847 6.169533 6.683940 44 H 7.990093 6.363830 7.067365 4.607839 3.129200 45 H 4.429053 8.668349 12.652908 7.016155 7.901093 46 H 4.904637 7.477026 10.168074 4.044064 6.158986 47 H 6.771538 10.836638 14.517457 8.493770 9.611546 48 H 7.113904 9.932514 12.430966 6.283660 8.258754 6 7 8 9 10 6 N 0.000000 7 N 5.093523 0.000000 8 N 6.964973 2.252696 0.000000 9 N 7.608518 10.731174 12.731727 0.000000 10 C 3.230830 2.969177 4.488004 10.390365 0.000000 11 C 2.494415 4.447411 5.929783 10.046086 1.559951 12 C 3.586936 2.425691 3.605241 10.451348 1.545800 13 C 4.669366 3.409357 4.386122 11.829481 1.533406 14 C 3.018763 5.376485 7.009872 10.085501 2.550037 15 C 1.298392 4.884405 6.488543 8.867630 2.553567 16 C 5.519493 4.295947 4.659787 12.928736 2.574581 17 C 5.495350 3.689001 4.700554 12.221058 2.546864 18 C 1.376529 5.987995 7.756078 6.861727 4.435746 19 C 6.848958 5.214975 5.202578 14.223802 3.864203 20 C 6.830071 4.713900 5.236737 13.572983 3.841964 21 C 6.059095 2.196953 1.323571 12.313836 3.594822 22 C 2.313956 6.459957 7.932477 7.769754 4.805013 23 C 7.391138 5.364097 5.450263 14.493699 4.329297 24 C 2.453197 6.714611 8.615658 5.392296 5.549441 25 C 6.402977 1.322769 1.352565 11.777756 4.116794 26 C 3.743546 7.843925 9.629502 4.830628 6.819658 27 C 2.828233 6.591407 8.674670 4.831245 5.636103 28 C 4.877459 8.717838 10.571993 3.509213 7.924385 29 C 4.213329 7.605235 9.706508 3.509482 6.927507 30 C 5.069921 8.615052 10.611650 2.590980 7.975980 31 C 6.464217 9.753273 11.757043 1.162659 9.295179 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972928 2.730924 4.162128 9.479886 2.159789 34 H 4.067522 3.300840 3.916569 11.131396 2.193584 35 H 2.788836 5.287303 7.161559 9.302558 2.828770 36 H 4.057126 5.499131 6.959137 11.051072 2.764466 37 H 3.250592 6.381101 7.969263 10.119918 3.498861 38 H 3.788697 1.921181 4.050943 9.738534 1.932031 39 H 5.268543 3.538228 4.939749 11.520030 2.709102 40 H 7.580952 6.051506 5.757674 15.062943 4.726879 41 H 7.571711 5.289683 5.822836 13.981963 4.712020 42 H 6.410175 3.226026 2.152633 12.918172 4.004052 43 H 3.358003 7.318832 8.674672 7.741329 5.824184 44 H 7.105745 2.102383 2.149514 11.943420 4.950603 45 H 4.108441 8.208572 9.829360 5.631448 7.095611 46 H 2.446330 5.907545 8.069318 5.650480 4.877452 47 H 5.844272 9.638216 11.411330 3.492060 8.893959 48 H 4.841984 7.789048 9.953508 3.492752 7.268714 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066682 0.000000 15 C 1.504672 2.906094 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813617 4.486531 17 C 3.570322 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449738 5.905516 4.275580 2.218702 19 C 4.435459 4.400198 2.450309 4.832913 5.824536 20 C 4.744225 4.800176 2.441079 4.681957 6.168686 21 C 4.896073 2.530906 3.609254 6.110983 5.431317 22 C 3.910869 4.571903 6.187054 4.756874 2.436331 23 C 5.069544 5.082687 2.795985 5.174686 6.526000 24 C 4.938420 5.578801 7.044896 5.325996 3.582464 25 C 5.634047 3.474952 4.213437 6.560415 6.142879 26 C 6.168992 6.680533 8.326499 6.619052 4.728366 27 C 5.218580 5.877681 7.077784 5.347058 4.120561 28 C 7.360383 7.819751 9.434155 7.689211 5.975579 29 C 6.580940 7.143414 8.347614 6.620793 5.505693 30 C 7.542187 8.027180 9.448584 7.694568 6.305292 31 C 8.916340 9.352473 10.749063 8.998909 7.715451 32 H 1.094343 2.812472 2.633324 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149374 2.579340 34 H 2.762724 1.089948 2.829994 4.230683 3.124381 35 H 2.165248 4.184883 3.537965 1.091002 2.743760 36 H 2.170609 4.234977 2.692158 1.092994 3.440907 37 H 2.162975 4.699319 4.008227 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781442 3.745969 39 H 3.761868 3.869268 2.130343 3.645685 4.943534 40 H 5.145141 5.084882 3.426299 5.607617 6.464633 41 H 5.628967 5.707774 3.426356 5.390953 7.026907 42 H 5.086320 2.870353 3.919106 6.387113 5.615764 43 H 4.944826 5.449423 7.188715 5.797009 3.496176 44 H 6.481073 4.457951 5.010553 7.275151 6.979253 45 H 6.356978 6.822672 8.582445 6.942795 4.859620 46 H 4.565034 5.317324 6.248062 4.563360 3.713114 47 H 8.300169 8.702776 10.410584 8.673589 6.872192 48 H 7.043782 7.601315 8.608238 6.936095 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640082 6.814342 0.000000 19 C 1.384615 2.782718 7.998665 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286240 6.826284 4.501578 4.967782 22 C 6.654360 7.289137 1.372954 8.007441 8.555814 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917033 7.797103 1.469654 9.266942 9.165017 25 C 4.877269 4.314792 7.252520 5.542623 5.040538 26 C 9.117318 9.143924 2.509723 10.483676 10.510543 27 C 8.133401 7.594770 2.481072 9.430591 8.962080 28 C 10.316492 10.141557 3.778462 11.674489 11.520284 29 C 9.454421 8.763529 3.760529 10.734636 10.120420 30 C 10.473085 9.976420 4.270776 11.793952 11.348630 31 C 11.819645 11.195304 5.699077 13.125811 12.557442 32 H 2.736675 3.856073 4.305599 3.967524 4.822786 33 H 4.135605 4.487382 3.628614 5.466149 5.742830 34 H 2.891524 4.123831 4.787069 4.167587 5.117537 35 H 4.548222 3.839410 4.089522 5.566475 4.988527 36 H 3.347285 3.002398 5.342223 4.128843 3.842418 37 H 4.527545 4.630487 4.294491 5.489174 5.574009 38 H 4.015340 2.893806 4.928733 5.069052 4.213439 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650484 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400447 1.084121 42 H 3.676439 4.781578 7.099526 4.361394 5.342855 43 H 7.572923 8.328522 2.219766 8.915305 9.581922 44 H 5.763142 4.862631 7.956962 6.323494 5.493190 45 H 9.229515 9.525904 2.744185 10.600629 10.868648 46 H 7.383926 6.649324 2.668700 8.633491 8.001678 47 H 11.240640 11.165001 4.653937 12.608533 12.543501 48 H 9.803685 8.856494 4.628107 11.027611 10.178087 21 22 23 24 25 21 C 0.000000 22 C 6.865965 0.000000 23 C 5.039462 8.844952 0.000000 24 C 7.829002 2.537099 9.800632 0.000000 25 C 2.089243 7.654414 5.589854 7.956737 0.000000 26 C 8.833069 3.023295 11.093469 1.402923 9.031403 27 C 8.045849 3.775602 9.771831 1.402355 7.827436 28 C 9.883717 4.406698 12.200161 2.424385 9.869830 29 C 9.184179 4.956927 11.006462 2.425259 8.776408 30 C 10.047718 5.215311 12.165930 2.801316 9.757666 31 C 11.279649 6.619986 13.437220 4.229637 10.841260 32 H 4.931868 4.210357 4.841041 5.685565 6.023747 33 H 3.201144 3.814247 6.125417 4.662357 3.870492 34 H 2.644258 4.596320 5.107550 6.056708 4.134341 35 H 6.394956 4.866511 5.723460 4.890035 6.515559 36 H 6.130149 5.780541 4.312257 6.390232 6.560701 37 H 6.992253 4.638553 5.929342 5.349389 7.579654 38 H 3.676305 5.656471 5.115917 5.626761 3.139003 39 H 4.673875 7.271885 3.372240 7.419848 4.259037 40 H 5.013020 8.508879 2.162160 9.982409 6.291574 41 H 5.752839 9.428320 2.144633 9.837040 5.505675 42 H 1.081205 6.933258 5.137440 8.216934 3.149026 43 H 7.602626 1.080619 9.816344 2.947142 8.460827 44 H 3.135009 8.473707 6.176469 8.520953 1.081465 45 H 8.945393 2.725232 11.329837 2.165019 9.368911 46 H 7.481255 4.041488 8.876024 2.146418 7.163566 47 H 10.712459 5.065774 13.185258 3.407462 10.756772 48 H 9.543826 5.899328 11.167081 3.408624 8.917912 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806953 6.136969 8.074133 7.515916 8.388942 33 H 5.702736 5.023949 6.817055 6.258319 7.061771 34 H 7.053637 6.554396 8.282856 7.860867 8.644898 35 H 6.244514 4.653904 7.180338 5.843018 7.012790 36 H 7.699231 6.337755 8.754302 7.578864 8.706204 37 H 6.537078 5.503340 7.625882 6.756731 7.725899 38 H 6.923135 5.325973 7.787050 6.401840 7.563877 39 H 8.796043 7.039237 9.685844 8.115618 9.387404 40 H 11.140786 10.253488 12.380320 11.584979 12.589007 41 H 11.208838 9.502360 12.145383 10.582906 11.865029 42 H 9.154312 8.590583 10.284713 9.784664 10.576915 43 H 2.914560 4.322617 4.251002 5.322140 5.296577 44 H 9.593312 8.244710 10.320338 9.074236 10.085558 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382018 3.255960 0.000000 34 H 10.009059 2.600696 1.779371 0.000000 35 H 8.253042 3.058782 4.262091 4.741862 0.000000 36 H 9.983798 2.497252 4.715036 4.522364 1.776205 37 H 9.032197 2.474152 4.856141 4.871244 1.774243 38 H 8.734619 4.031691 2.595468 3.460912 3.485378 39 H 10.537643 4.316166 4.524805 4.583233 3.536805 40 H 13.947536 4.492455 6.144166 4.647957 6.436772 41 H 13.010800 5.802726 6.595949 6.117769 5.550458 42 H 11.854716 4.892618 3.584330 2.543418 6.828023 43 H 6.630579 5.142604 4.653963 5.377109 5.922955 44 H 11.073339 6.955244 4.764856 5.186556 7.110678 45 H 4.579426 6.841238 5.857492 7.035021 6.727619 46 H 4.595303 5.568493 4.590162 6.084975 3.764384 47 H 2.674648 8.952501 7.679099 9.101269 8.210240 48 H 2.674653 8.044134 6.782574 8.410868 6.042549 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.982825 4.816678 0.000000 39 H 3.161975 4.703488 2.407630 0.000000 40 H 4.931723 6.133621 6.047651 4.950171 0.000000 41 H 4.514282 6.281911 4.762547 2.499037 4.299195 42 H 6.394125 7.165870 4.506811 5.344460 4.652657 43 H 6.815839 5.598875 6.651071 8.332547 9.348730 44 H 7.244156 8.325832 3.662557 4.640790 7.107314 45 H 8.026560 6.781300 7.418332 9.290121 11.169106 46 H 5.484961 4.852717 4.466862 6.038858 9.507882 47 H 9.749727 8.557218 8.798562 10.735906 13.276557 48 H 7.810231 7.145109 6.522456 8.103602 11.935210 41 42 43 44 45 41 H 0.000000 42 H 6.217619 0.000000 43 H 10.473558 7.597277 0.000000 44 H 5.767595 4.166306 9.282416 0.000000 45 H 11.639668 9.144817 2.246485 10.012244 0.000000 46 H 8.494068 8.085747 4.795917 7.557595 4.296970 47 H 13.190953 11.066810 4.697754 11.212801 2.451857 48 H 10.535544 10.230436 6.345085 9.101770 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760238 0.0623323 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4213725249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3508. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3569 799. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3508. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1628 992. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000472 -0.000002895 -0.000001901 2 9 0.000000303 -0.000002220 -0.000000733 3 9 -0.000000168 0.000001156 -0.000000201 4 8 -0.000000188 0.000001360 0.000000551 5 7 -0.000000044 -0.000000950 0.000002645 6 7 0.000000055 -0.000000180 -0.000001250 7 7 -0.000000284 0.000000270 0.000003532 8 7 -0.000000196 -0.000001053 0.000004814 9 7 -0.000000286 0.000002479 -0.000000034 10 6 -0.000000039 0.000000026 0.000000090 11 6 0.000000144 -0.000000376 -0.000001522 12 6 0.000000084 -0.000001293 0.000001209 13 6 -0.000000043 0.000000302 0.000000052 14 6 0.000000020 0.000001009 -0.000002627 15 6 0.000000199 -0.000000960 -0.000001594 16 6 0.000000185 -0.000000799 -0.000000379 17 6 -0.000000229 0.000001769 0.000000326 18 6 0.000000265 -0.000001043 -0.000001350 19 6 0.000000044 -0.000000566 -0.000000486 20 6 -0.000000250 0.000002075 0.000000241 21 6 0.000000051 -0.000001901 0.000003564 22 6 0.000000415 -0.000002540 -0.000001740 23 6 -0.000000049 0.000000881 -0.000000057 24 6 0.000000068 -0.000000323 -0.000001065 25 6 -0.000000230 0.000000108 0.000004739 26 6 0.000000183 -0.000001145 -0.000001195 27 6 -0.000000094 0.000001246 -0.000000662 28 6 0.000000140 -0.000000407 -0.000000970 29 6 -0.000000196 0.000001984 -0.000000441 30 6 -0.000000113 0.000001124 -0.000000487 31 6 -0.000000243 0.000001860 -0.000000253 32 1 0.000000276 -0.000001282 -0.000001991 33 1 0.000000090 -0.000001407 0.000001339 34 1 0.000000235 -0.000002370 0.000000801 35 1 -0.000000095 0.000001915 -0.000002263 36 1 -0.000000014 0.000001422 -0.000002696 37 1 0.000000146 0.000000666 -0.000003803 38 1 -0.000000259 0.000001401 0.000001686 39 1 -0.000000370 0.000002668 0.000000599 40 1 0.000000229 -0.000001481 -0.000000744 41 1 -0.000000410 0.000003195 0.000000505 42 1 0.000000151 -0.000002912 0.000003179 43 1 0.000000539 -0.000003459 -0.000001839 44 1 -0.000000459 0.000001019 0.000005637 45 1 0.000000349 -0.000002351 -0.000001463 46 1 -0.000000184 0.000001878 -0.000000626 47 1 0.000000174 -0.000001069 -0.000001001 48 1 -0.000000374 0.000003169 -0.000000130 ------------------------------------------------------------------- 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 0.000000067 RMS 0.000000019 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 30 117 DE= -2.73D-11 DEPred=-1.05D-11 R= 2.61D+00 Trust test= 2.61D+00 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00035 0.00186 0.00295 0.00347 0.00455 Eigenvalues --- 0.00562 0.01009 0.01218 0.01438 0.01528 Eigenvalues --- 0.01817 0.01936 0.01960 0.02067 0.02074 Eigenvalues --- 0.02137 0.02147 0.02165 0.02174 0.02202 Eigenvalues --- 0.02206 0.02215 0.02223 0.02240 0.02250 Eigenvalues --- 0.02263 0.02269 0.02278 0.02303 0.02493 Eigenvalues --- 0.02524 0.02818 0.02922 0.03905 0.04760 Eigenvalues --- 0.04878 0.04975 0.05532 0.05595 0.05694 Eigenvalues --- 0.05858 0.05913 0.06337 0.06869 0.07240 Eigenvalues --- 0.07554 0.08223 0.09188 0.09273 0.12280 Eigenvalues --- 0.13401 0.13481 0.15131 0.15888 0.15993 Eigenvalues --- 0.16002 0.16005 0.16010 0.16019 0.16043 Eigenvalues --- 0.16047 0.16130 0.16660 0.16787 0.17241 Eigenvalues --- 0.18003 0.18631 0.19895 0.20645 0.21830 Eigenvalues --- 0.22457 0.22642 0.23332 0.23669 0.24212 Eigenvalues --- 0.24375 0.24507 0.24899 0.25000 0.25072 Eigenvalues --- 0.25221 0.25943 0.26048 0.26910 0.27801 Eigenvalues --- 0.28229 0.28720 0.29449 0.31121 0.31692 Eigenvalues --- 0.32231 0.32536 0.33453 0.34455 0.34509 Eigenvalues --- 0.34567 0.34642 0.34790 0.35125 0.35393 Eigenvalues --- 0.35417 0.35445 0.35506 0.35539 0.35596 Eigenvalues --- 0.35697 0.35708 0.36009 0.36153 0.36183 Eigenvalues --- 0.37356 0.41406 0.42279 0.42669 0.43037 Eigenvalues --- 0.43232 0.43731 0.45358 0.46305 0.46442 Eigenvalues --- 0.46902 0.46975 0.47642 0.47751 0.48177 Eigenvalues --- 0.48886 0.49255 0.49972 0.52294 0.53230 Eigenvalues --- 0.53815 0.56052 0.56838 0.57509 0.60885 Eigenvalues --- 0.62686 0.65758 1.27147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-5.61285374D-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: 0.58262 0.41738 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 -0.00000 0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65393 R6 1.84544 0.00000 -0.00000 0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 -0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 -0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 -0.00000 0.00000 -0.00000 2.62016 R35 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61853 0.00000 0.00000 0.00000 0.00000 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65114 -0.00000 -0.00000 0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04367 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 -0.00000 -0.00000 0.00000 0.00000 2.64785 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69914 -0.00000 -0.00000 0.00000 0.00000 2.69914 A1 1.56373 0.00000 -0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 -0.00000 -0.00000 0.00000 0.00000 2.09774 A4 1.91096 0.00000 0.00000 -0.00000 0.00000 1.91096 A5 2.27378 -0.00000 -0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 0.00000 0.00000 -0.00000 0.00000 1.95565 A7 1.79351 0.00000 -0.00000 0.00000 0.00000 1.79351 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 1.90864 -0.00000 -0.00000 0.00000 0.00000 1.90864 A14 1.92468 -0.00000 -0.00000 0.00000 -0.00000 1.92468 A15 1.94170 -0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 0.00000 -0.00000 0.00000 -0.00000 1.96967 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 2.10891 -0.00000 0.00000 -0.00000 0.00000 2.10891 A38 2.19141 0.00000 -0.00000 0.00000 0.00000 2.19141 A39 2.08243 -0.00000 -0.00000 0.00000 -0.00000 2.08243 A40 2.04281 0.00000 -0.00000 -0.00000 -0.00000 2.04281 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 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 A44 2.09267 -0.00000 -0.00000 -0.00000 -0.00000 2.09267 A45 2.00047 0.00000 0.00000 -0.00000 0.00000 2.00047 A46 2.07748 0.00000 -0.00000 0.00000 0.00000 2.07748 A47 2.20524 -0.00000 0.00000 -0.00000 -0.00000 2.20524 A48 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 A49 2.11054 -0.00000 -0.00000 0.00000 -0.00000 2.11054 A50 2.12402 0.00000 0.00000 -0.00000 0.00000 2.12402 A51 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 A52 2.12154 -0.00000 -0.00000 0.00000 -0.00000 2.12154 A53 2.09510 0.00000 -0.00000 0.00000 0.00000 2.09510 A54 1.92684 -0.00000 -0.00000 0.00000 -0.00000 1.92684 A55 2.14389 0.00000 0.00000 -0.00000 -0.00000 2.14389 A56 2.21243 0.00000 0.00000 -0.00000 0.00000 2.21243 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10624 0.00000 0.00000 -0.00000 0.00000 2.10624 A59 2.25462 -0.00000 -0.00000 0.00000 -0.00000 2.25462 A60 2.06896 0.00000 0.00000 -0.00000 0.00000 2.06896 A61 2.08481 -0.00000 -0.00000 -0.00000 -0.00000 2.08481 A62 2.12941 0.00000 0.00000 0.00000 0.00000 2.12941 A63 2.12514 -0.00000 -0.00000 -0.00000 -0.00000 2.12514 A64 2.08552 0.00000 0.00000 -0.00000 0.00000 2.08552 A65 2.07252 0.00000 0.00000 0.00000 0.00000 2.07252 A66 2.00197 0.00000 0.00000 -0.00000 0.00000 2.00197 A67 2.12297 -0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15824 -0.00000 -0.00000 0.00000 -0.00000 2.15824 A69 2.10955 -0.00000 -0.00000 -0.00000 -0.00000 2.10955 A70 2.10203 -0.00000 -0.00000 0.00000 -0.00000 2.10203 A71 2.07160 0.00000 0.00000 -0.00000 0.00000 2.07160 A72 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A73 2.07364 0.00000 0.00000 -0.00000 0.00000 2.07364 A74 2.09917 -0.00000 -0.00000 -0.00000 -0.00000 2.09917 A75 2.09104 -0.00000 -0.00000 -0.00000 -0.00000 2.09104 A76 2.09886 -0.00000 -0.00000 -0.00000 -0.00000 2.09886 A77 2.09329 0.00000 0.00000 0.00000 0.00000 2.09329 A78 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A79 2.10002 0.00000 -0.00000 0.00000 0.00000 2.10002 A80 2.09297 0.00000 -0.00000 0.00000 0.00000 2.09297 A81 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A82 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A83 2.09588 -0.00000 -0.00000 -0.00000 -0.00000 2.09588 A84 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 A85 3.14162 -0.00000 -0.00000 0.00000 0.00000 3.14162 D1 0.00703 -0.00000 -0.00000 0.00000 -0.00000 0.00703 D2 3.12438 -0.00000 -0.00000 0.00000 -0.00000 3.12438 D3 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14061 0.00000 -0.00000 -0.00000 -0.00000 3.14061 D5 -2.81044 -0.00000 0.00000 -0.00000 0.00000 -2.81044 D6 -0.73040 0.00000 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0.00000 -0.00000 0.00514 D25 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D26 0.00782 -0.00000 -0.00000 0.00000 0.00000 0.00782 D27 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D28 -0.00820 0.00000 0.00000 -0.00000 0.00000 -0.00820 D29 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D30 -0.92382 -0.00000 -0.00000 0.00000 -0.00000 -0.92382 D31 1.24464 -0.00000 -0.00000 0.00000 -0.00000 1.24464 D32 -2.99029 0.00000 -0.00000 0.00000 -0.00000 -2.99029 D33 -2.99435 -0.00000 -0.00000 0.00000 -0.00000 -2.99435 D34 -0.82589 -0.00000 -0.00000 0.00000 -0.00000 -0.82589 D35 1.22236 0.00000 -0.00000 0.00000 -0.00000 1.22236 D36 1.17278 0.00000 -0.00000 0.00000 -0.00000 1.17278 D37 -2.94194 0.00000 -0.00000 0.00000 -0.00000 -2.94194 D38 -0.89369 0.00000 -0.00000 0.00000 -0.00000 -0.89369 D39 1.16673 0.00000 0.00000 -0.00000 0.00000 1.16673 D40 -0.91777 -0.00000 0.00000 -0.00000 -0.00000 -0.91777 D41 -3.01880 -0.00000 0.00000 -0.00000 -0.00000 -3.01880 D42 -3.06523 0.00000 0.00000 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-0.00000 -0.00000 0.00300 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 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D86 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D87 -3.14024 -0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D88 -0.00188 0.00000 0.00000 -0.00000 0.00000 -0.00188 D89 -3.11787 0.00000 0.00002 -0.00000 0.00002 -3.11786 D90 0.02398 0.00000 0.00002 -0.00000 0.00002 0.02399 D91 0.02266 0.00000 0.00002 -0.00000 0.00002 0.02268 D92 -3.11867 0.00000 0.00002 -0.00000 0.00002 -3.11866 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 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 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 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D101 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14105 D102 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D103 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D105 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D106 0.00075 0.00000 -0.00000 -0.00000 -0.00000 0.00075 D107 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D108 -3.14059 0.00000 -0.00000 0.00000 -0.00000 -3.14059 D109 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D111 3.13963 -0.00000 -0.00000 0.00000 -0.00000 3.13963 D112 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D113 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D114 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D115 3.14041 0.00000 0.00000 -0.00000 0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D122 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 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 0.000009 0.000004 NO Predicted change in Energy=-3.291482D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701766 2.561319 2 9 0 -3.564249 -1.135657 1.728424 3 9 0 -6.998800 -1.092809 -1.443564 4 8 0 -0.864750 0.296279 -1.249957 5 7 0 -2.135521 2.031955 0.742239 6 7 0 1.550925 -1.020042 0.227145 7 7 0 -1.833463 2.739981 -0.366251 8 7 0 -3.515253 3.729881 0.759058 9 7 0 8.659194 0.911962 -1.677959 10 6 0 -1.554881 -0.207054 -0.135183 11 6 0 -0.884128 -1.560261 0.255161 12 6 0 -1.433973 0.798782 1.032366 13 6 0 -3.029924 -0.450650 -0.476127 14 6 0 -0.801606 -2.504705 -0.945162 15 6 0 0.479666 -1.381921 0.865322 16 6 0 -3.962320 -0.898759 0.460005 17 6 0 -3.507815 -0.232455 -1.769784 18 6 0 2.650897 -0.965756 1.052945 19 6 0 -5.297008 -1.122083 0.166932 20 6 0 -4.838940 -0.442698 -2.115110 21 6 0 -3.139758 2.632605 1.396890 22 6 0 2.402111 -1.304613 2.359959 23 6 0 -5.712462 -0.884502 -1.134379 24 6 0 3.947696 -0.566701 0.488189 25 6 0 -2.690740 3.745944 -0.313021 26 6 0 5.110921 -0.519185 1.271032 27 6 0 4.033281 -0.222367 -0.868539 28 6 0 6.322946 -0.139952 0.719957 29 6 0 5.240449 0.158389 -1.431425 30 6 0 6.394710 0.201812 -0.638259 31 6 0 7.643022 0.593312 -1.211447 32 1 0 -1.525465 -2.012164 1.018087 33 1 0 -0.376782 1.029779 1.186565 34 1 0 -1.850132 0.392417 1.954140 35 1 0 -0.146595 -2.087135 -1.711244 36 1 0 -1.792579 -2.665233 -1.377412 37 1 0 -0.401450 -3.472653 -0.632668 38 1 0 -1.066350 1.250170 -1.305900 39 1 0 -2.801647 0.105027 -2.520014 40 1 0 -5.984064 -1.468842 0.929529 41 1 0 -5.197499 -0.270198 -3.123574 42 1 0 -3.552467 2.246639 2.318685 43 1 0 3.084734 -1.344357 3.196730 44 1 0 -2.712108 4.513925 -1.074148 45 1 0 5.076430 -0.781591 2.323152 46 1 0 3.134881 -0.257817 -1.474216 47 1 0 7.216270 -0.107089 1.334347 48 1 0 5.295619 0.422973 -2.482058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430785 0.000000 3 F 8.744293 4.675413 0.000000 4 O 4.596440 4.267140 6.292346 0.000000 5 N 5.057593 3.612145 6.180078 2.931941 0.000000 6 N 2.560016 5.332186 8.711737 3.122502 4.813512 7 N 5.914136 4.733271 6.521624 2.773269 1.349552 8 N 7.137799 4.961404 6.343893 4.780265 2.187897 9 N 9.346089 12.853355 15.787552 9.553416 11.119245 10 C 3.849727 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835002 12 C 3.655498 2.960511 6.377746 2.405311 1.448123 13 C 5.008344 2.369553 4.135248 2.417581 2.906493 14 C 3.917828 4.080998 6.375505 2.818226 5.020751 15 C 1.747025 4.142322 7.832113 3.016325 4.302198 16 C 5.222229 1.350359 3.589072 3.734571 3.464958 17 C 6.249094 3.613366 3.610208 2.745100 3.649795 18 C 2.535378 6.254052 9.968217 4.388150 5.656201 19 C 6.530110 2.332573 2.343213 4.864590 4.502659 20 C 7.395733 4.108258 2.353425 4.133856 4.647239 21 C 5.939471 3.806561 6.069521 4.199985 1.340835 22 C 1.710515 6.002069 10.143410 5.125107 5.860018 23 C 7.489786 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634868 11.128083 5.188981 6.619901 25 C 7.055635 5.362886 6.576552 4.014010 2.087965 26 C 4.698510 8.709065 12.423503 6.536743 7.700576 27 C 4.972799 8.080890 11.081297 4.940160 6.762448 28 C 6.072993 9.988246 13.529880 7.465509 8.732889 29 C 6.289768 9.443617 12.303043 6.109452 7.914544 30 C 6.761451 10.323317 13.480009 7.285798 8.832896 31 C 8.185782 11.714738 14.740415 8.513043 10.075043 32 H 2.767354 2.330125 6.071436 3.302950 4.099166 33 H 3.259173 3.891358 7.434653 2.590902 2.072425 34 H 3.393807 2.307413 6.345003 3.353573 2.058697 35 H 4.382717 4.941354 6.929145 2.531639 5.190598 36 H 4.786385 3.889040 5.438899 3.106069 5.164698 37 H 3.829457 4.586894 7.060187 3.847147 5.932797 38 H 5.193314 4.597694 6.379848 0.976566 2.439096 39 H 6.457762 4.491112 4.495514 2.324046 3.846956 40 H 6.933419 2.569971 2.608191 5.837224 5.205952 41 H 8.351462 5.192148 2.596884 4.754372 5.442437 42 H 5.845075 3.433435 6.097839 4.874724 2.130494 43 H 2.445364 6.812374 11.102848 6.169532 6.683941 44 H 7.990093 6.363830 7.067366 4.607839 3.129200 45 H 4.429052 8.668356 12.652911 7.016161 7.901112 46 H 4.904637 7.477021 10.168069 4.044052 6.158966 47 H 6.771537 10.836643 14.517459 8.493775 9.611561 48 H 7.113904 9.932510 12.430961 6.283651 8.258739 6 7 8 9 10 6 N 0.000000 7 N 5.093523 0.000000 8 N 6.964974 2.252696 0.000000 9 N 7.608518 10.731173 12.731727 0.000000 10 C 3.230830 2.969177 4.488004 10.390365 0.000000 11 C 2.494415 4.447411 5.929783 10.046086 1.559951 12 C 3.586937 2.425691 3.605241 10.451348 1.545800 13 C 4.669366 3.409357 4.386122 11.829480 1.533406 14 C 3.018763 5.376486 7.009872 10.085502 2.550037 15 C 1.298392 4.884405 6.488543 8.867630 2.553567 16 C 5.519493 4.295947 4.659787 12.928736 2.574581 17 C 5.495350 3.689001 4.700553 12.221056 2.546864 18 C 1.376529 5.987995 7.756080 6.861727 4.435747 19 C 6.848958 5.214975 5.202578 14.223802 3.864203 20 C 6.830071 4.713900 5.236737 13.572982 3.841964 21 C 6.059096 2.196953 1.323571 12.313836 3.594822 22 C 2.313956 6.459957 7.932478 7.769753 4.805014 23 C 7.391138 5.364097 5.450263 14.493697 4.329297 24 C 2.453197 6.714612 8.615660 5.392295 5.549441 25 C 6.402978 1.322769 1.352565 11.777754 4.116794 26 C 3.743545 7.843936 9.629515 4.830628 6.819662 27 C 2.828233 6.591395 8.674659 4.831245 5.636098 28 C 4.877459 8.717848 10.572005 3.509213 7.924388 29 C 4.213329 7.605225 9.706497 3.509482 6.927503 30 C 5.069921 8.615052 10.611650 2.590980 7.975979 31 C 6.464217 9.753272 11.757043 1.162659 9.295179 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972929 2.730924 4.162128 9.479886 2.159789 34 H 4.067523 3.300840 3.916569 11.131397 2.193584 35 H 2.788837 5.287303 7.161559 9.302559 2.828770 36 H 4.057127 5.499132 6.959138 11.051073 2.764467 37 H 3.250591 6.381101 7.969264 10.119918 3.498861 38 H 3.788696 1.921181 4.050943 9.738532 1.932031 39 H 5.268543 3.538228 4.939748 11.520029 2.709102 40 H 7.580952 6.051506 5.757674 15.062942 4.726879 41 H 7.571711 5.289683 5.822836 13.981961 4.712020 42 H 6.410176 3.226026 2.152633 12.918173 4.004052 43 H 3.358003 7.318832 8.674673 7.741329 5.824184 44 H 7.105745 2.102383 2.149514 11.943418 4.950604 45 H 4.108441 8.208591 9.829383 5.631448 7.095617 46 H 2.446330 5.907522 8.069295 5.650480 4.877443 47 H 5.844272 9.638231 11.411348 3.492060 8.893964 48 H 4.841984 7.789029 9.953489 3.492752 7.268707 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901735 3.066682 0.000000 15 C 1.504671 2.906094 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813616 4.486531 17 C 3.570322 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449739 5.905517 4.275579 2.218702 19 C 4.435458 4.400198 2.450309 4.832912 5.824537 20 C 4.744225 4.800175 2.441080 4.681957 6.168686 21 C 4.896073 2.530906 3.609254 6.110983 5.431318 22 C 3.910869 4.571905 6.187054 4.756874 2.436331 23 C 5.069544 5.082687 2.795985 5.174685 6.526000 24 C 4.938420 5.578802 7.044896 5.325996 3.582464 25 C 5.634046 3.474952 4.213437 6.560415 6.142879 26 C 6.168991 6.680542 8.326502 6.619048 4.728366 27 C 5.218580 5.877674 7.077781 5.347062 4.120561 28 C 7.360383 7.819758 9.434158 7.689208 5.975579 29 C 6.580941 7.143408 8.347611 6.620797 5.505693 30 C 7.542187 8.027181 9.448583 7.694569 6.305292 31 C 8.916340 9.352473 10.749062 8.998909 7.715451 32 H 1.094343 2.812471 2.633325 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149375 2.579340 34 H 2.762724 1.089948 2.829994 4.230683 3.124382 35 H 2.165248 4.184884 3.537964 1.091002 2.743760 36 H 2.170609 4.234977 2.692158 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718731 38 H 3.220037 2.409644 2.727075 3.781443 3.745968 39 H 3.761869 3.869268 2.130343 3.645686 4.943534 40 H 5.145141 5.084882 3.426299 5.607615 6.464633 41 H 5.628967 5.707774 3.426356 5.390953 7.026907 42 H 5.086320 2.870353 3.919106 6.387113 5.615764 43 H 4.944826 5.449424 7.188715 5.797009 3.496176 44 H 6.481073 4.457951 5.010553 7.275152 6.979253 45 H 6.356978 6.822686 8.582451 6.942788 4.859620 46 H 4.565035 5.317309 6.248055 4.563369 3.713114 47 H 8.300169 8.702786 10.410588 8.673584 6.872191 48 H 7.043782 7.601304 8.608232 6.936102 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640083 6.814342 0.000000 19 C 1.384615 2.782718 7.998666 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286240 6.826286 4.501578 4.967782 22 C 6.654361 7.289137 1.372954 8.007442 8.555815 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917033 7.797102 1.469654 9.266942 9.165016 25 C 4.877269 4.314792 7.252521 5.542624 5.040538 26 C 9.117321 9.143926 2.509723 10.483679 10.510545 27 C 8.133399 7.594766 2.481071 9.430588 8.962076 28 C 10.316494 10.141559 3.778462 11.674492 11.520285 29 C 9.454418 8.763525 3.760529 10.734634 10.120416 30 C 10.473085 9.976418 4.270775 11.793952 11.348629 31 C 11.819644 11.195302 5.699077 13.125810 12.557441 32 H 2.736675 3.856073 4.305599 3.967524 4.822786 33 H 4.135605 4.487382 3.628616 5.466149 5.742830 34 H 2.891524 4.123831 4.787071 4.167587 5.117537 35 H 4.548221 3.839410 4.089522 5.566473 4.988526 36 H 3.347283 3.002399 5.342222 4.128841 3.842418 37 H 4.527544 4.630488 4.294490 5.489174 5.574010 38 H 4.015341 2.893807 4.928732 5.069052 4.213439 39 H 3.351904 1.084164 6.606273 3.866821 2.148143 40 H 2.152417 3.866103 8.650484 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400447 1.084121 42 H 3.676439 4.781577 7.099528 4.361394 5.342854 43 H 7.572924 8.328522 2.219766 8.915306 9.581922 44 H 5.763142 4.862631 7.956963 6.323494 5.493190 45 H 9.229520 9.525908 2.744185 10.600634 10.868651 46 H 7.383920 6.649316 2.668701 8.633486 8.001672 47 H 11.240644 11.165005 4.653936 12.608537 12.543503 48 H 9.803680 8.856487 4.628107 11.027606 10.178081 21 22 23 24 25 21 C 0.000000 22 C 6.865966 0.000000 23 C 5.039461 8.844953 0.000000 24 C 7.829004 2.537099 9.800632 0.000000 25 C 2.089243 7.654415 5.589854 7.956737 0.000000 26 C 8.833081 3.023295 11.093471 1.402923 9.031415 27 C 8.045839 3.775602 9.771828 1.402355 7.827423 28 C 9.883728 4.406698 12.200163 2.424385 9.869841 29 C 9.184170 4.956927 11.006459 2.425259 8.776396 30 C 10.047719 5.215311 12.165929 2.801316 9.757666 31 C 11.279649 6.619985 13.437219 4.229637 10.841259 32 H 4.931867 4.210357 4.841041 5.685565 6.023747 33 H 3.201144 3.814248 6.125417 4.662359 3.870492 34 H 2.644258 4.596322 5.107550 6.056710 4.134341 35 H 6.394956 4.866511 5.723459 4.890035 6.515559 36 H 6.130149 5.780541 4.312256 6.390232 6.560702 37 H 6.992253 4.638552 5.929342 5.349388 7.579654 38 H 3.676305 5.656470 5.115917 5.626760 3.139003 39 H 4.673874 7.271885 3.372240 7.419847 4.259037 40 H 5.013019 8.508880 2.162160 9.982410 6.291574 41 H 5.752839 9.428320 2.144633 9.837039 5.505674 42 H 1.081205 6.933260 5.137439 8.216936 3.149026 43 H 7.602627 1.080619 9.816345 2.947142 8.460827 44 H 3.135009 8.473707 6.176469 8.520954 1.081465 45 H 8.945414 2.725232 11.329841 2.165019 9.368932 46 H 7.481235 4.041488 8.876019 2.146418 7.163542 47 H 10.712476 5.065774 13.185260 3.407462 10.756789 48 H 9.543809 5.899328 11.167076 3.408624 8.917892 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074132 7.515917 8.388942 33 H 5.702746 5.023941 6.817063 6.258313 7.061772 34 H 7.053646 6.554390 8.282864 7.860862 8.644899 35 H 6.244511 4.653910 7.180335 5.843023 7.012791 36 H 7.699227 6.337760 8.754299 7.578869 8.706204 37 H 6.537070 5.503347 7.625876 6.756738 7.725898 38 H 6.923140 5.325964 7.787055 6.401832 7.563875 39 H 8.796045 7.039233 9.685846 8.115613 9.387403 40 H 11.140789 10.253485 12.380322 11.584977 12.589007 41 H 11.208839 9.502356 12.145383 10.582902 11.865028 42 H 9.154324 8.590574 10.284723 9.784656 10.576917 43 H 2.914559 4.322616 4.251001 5.322139 5.296576 44 H 9.593324 8.244697 10.320348 9.074223 10.085557 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382018 3.255960 0.000000 34 H 10.009060 2.600695 1.779371 0.000000 35 H 8.253043 3.058782 4.262092 4.741862 0.000000 36 H 9.983799 2.497251 4.715037 4.522364 1.776205 37 H 9.032197 2.474152 4.856141 4.871244 1.774243 38 H 8.734618 4.031691 2.595468 3.460912 3.485378 39 H 10.537641 4.316167 4.524805 4.583233 3.536804 40 H 13.947535 4.492455 6.144166 4.647957 6.436771 41 H 13.010798 5.802726 6.595949 6.117769 5.550457 42 H 11.854717 4.892617 3.584330 2.543418 6.828022 43 H 6.630579 5.142604 4.653963 5.377110 5.922956 44 H 11.073337 6.955244 4.764856 5.186555 7.110679 45 H 4.579426 6.841237 5.857509 7.035036 6.727613 46 H 4.595302 5.568495 4.590145 6.084963 3.764395 47 H 2.674648 8.952500 7.679111 9.101280 8.210236 48 H 2.674653 8.044135 6.782562 8.410859 6.042557 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982827 4.816679 0.000000 39 H 3.161977 4.703490 2.407630 0.000000 40 H 4.931721 6.133621 6.047651 4.950171 0.000000 41 H 4.514283 6.281912 4.762547 2.499037 4.299195 42 H 6.394124 7.165870 4.506811 5.344459 4.652657 43 H 6.815839 5.598875 6.651070 8.332547 9.348732 44 H 7.244158 8.325832 3.662557 4.640790 7.107314 45 H 8.026554 6.781286 7.418343 9.290126 11.169110 46 H 5.484969 4.852732 4.466844 6.038850 9.507877 47 H 9.749723 8.557208 8.798570 10.735909 13.276561 48 H 7.810238 7.145120 6.522442 8.103595 11.935206 41 42 43 44 45 41 H 0.000000 42 H 6.217619 0.000000 43 H 10.473558 7.597279 0.000000 44 H 5.767595 4.166306 9.282416 0.000000 45 H 11.639671 9.144838 2.246486 10.012266 0.000000 46 H 8.494062 8.085729 4.795916 7.557570 4.296970 47 H 13.190956 11.066827 4.697754 11.212819 2.451857 48 H 10.535538 10.230422 6.345085 9.101747 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760238 0.0623323 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4213856813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3046. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3471 3046. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000471 -0.000002899 -0.000001933 2 9 0.000000310 -0.000002232 -0.000000713 3 9 -0.000000145 0.000001156 -0.000000191 4 8 -0.000000194 0.000001358 0.000000555 5 7 -0.000000010 -0.000000959 0.000002627 6 7 0.000000135 -0.000000160 -0.000001275 7 7 -0.000000306 0.000000236 0.000003598 8 7 -0.000000196 -0.000001029 0.000004800 9 7 -0.000000313 0.000002473 -0.000000022 10 6 -0.000000039 0.000000007 0.000000117 11 6 0.000000118 -0.000000353 -0.000001552 12 6 0.000000050 -0.000001236 0.000001209 13 6 -0.000000055 0.000000303 0.000000009 14 6 0.000000024 0.000000998 -0.000002634 15 6 0.000000154 -0.000000991 -0.000001525 16 6 0.000000125 -0.000000801 -0.000000417 17 6 -0.000000186 0.000001759 0.000000371 18 6 0.000000246 -0.000001039 -0.000001308 19 6 0.000000100 -0.000000557 -0.000000474 20 6 -0.000000296 0.000002061 0.000000256 21 6 0.000000105 -0.000001954 0.000003567 22 6 0.000000416 -0.000002548 -0.000001741 23 6 -0.000000065 0.000000888 -0.000000068 24 6 0.000000070 -0.000000321 -0.000001082 25 6 -0.000000238 0.000000125 0.000004712 26 6 0.000000187 -0.000001123 -0.000001212 27 6 -0.000000115 0.000001225 -0.000000660 28 6 0.000000111 -0.000000407 -0.000000934 29 6 -0.000000215 0.000001956 -0.000000425 30 6 -0.000000118 0.000001119 -0.000000484 31 6 -0.000000152 0.000001887 -0.000000292 32 1 0.000000282 -0.000001290 -0.000001984 33 1 0.000000085 -0.000001408 0.000001334 34 1 0.000000242 -0.000002376 0.000000804 35 1 -0.000000090 0.000001928 -0.000002261 36 1 -0.000000016 0.000001431 -0.000002692 37 1 0.000000145 0.000000667 -0.000003801 38 1 -0.000000259 0.000001405 0.000001668 39 1 -0.000000353 0.000002667 0.000000600 40 1 0.000000225 -0.000001478 -0.000000759 41 1 -0.000000414 0.000003198 0.000000501 42 1 0.000000140 -0.000002896 0.000003179 43 1 0.000000512 -0.000003466 -0.000001865 44 1 -0.000000464 0.000001027 0.000005637 45 1 0.000000359 -0.000002319 -0.000001461 46 1 -0.000000190 0.000001854 -0.000000627 47 1 0.000000178 -0.000001040 -0.000001004 48 1 -0.000000362 0.000003152 -0.000000147 ------------------------------------------------------------------- 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 0.000000110 RMS 0.000000021 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 30 118 DE= 4.09D-12 DEPred=-3.29D-12 R=-1.24D+00 Trust test=-1.24D+00 RLast= 3.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00016 0.00188 0.00317 0.00354 0.00468 Eigenvalues --- 0.00568 0.01013 0.01232 0.01443 0.01527 Eigenvalues --- 0.01818 0.01937 0.01967 0.02067 0.02074 Eigenvalues --- 0.02137 0.02149 0.02165 0.02173 0.02203 Eigenvalues --- 0.02206 0.02215 0.02221 0.02240 0.02251 Eigenvalues --- 0.02264 0.02270 0.02278 0.02304 0.02496 Eigenvalues --- 0.02525 0.02837 0.02931 0.03918 0.04744 Eigenvalues --- 0.04884 0.04967 0.05523 0.05601 0.05697 Eigenvalues --- 0.05879 0.05919 0.06335 0.06874 0.07284 Eigenvalues --- 0.07587 0.08263 0.09250 0.09383 0.12306 Eigenvalues --- 0.13508 0.14101 0.15125 0.15961 0.15993 Eigenvalues --- 0.16003 0.16010 0.16018 0.16028 0.16045 Eigenvalues --- 0.16077 0.16151 0.16673 0.16793 0.17442 Eigenvalues --- 0.18062 0.18648 0.20061 0.20767 0.21868 Eigenvalues --- 0.22468 0.22660 0.23339 0.23738 0.24256 Eigenvalues --- 0.24362 0.24508 0.24936 0.25015 0.25052 Eigenvalues --- 0.25216 0.25948 0.26140 0.26904 0.27768 Eigenvalues --- 0.28282 0.29297 0.29789 0.31231 0.31893 Eigenvalues --- 0.32596 0.33171 0.33728 0.34458 0.34512 Eigenvalues --- 0.34568 0.34656 0.34798 0.35137 0.35399 Eigenvalues --- 0.35416 0.35452 0.35510 0.35545 0.35597 Eigenvalues --- 0.35692 0.35776 0.36097 0.36190 0.36535 Eigenvalues --- 0.37340 0.41458 0.42287 0.42788 0.43020 Eigenvalues --- 0.43292 0.43838 0.45428 0.46287 0.46528 Eigenvalues --- 0.46902 0.47396 0.47667 0.47838 0.48170 Eigenvalues --- 0.48856 0.49449 0.51065 0.52754 0.53482 Eigenvalues --- 0.54459 0.56050 0.57436 0.57945 0.61166 Eigenvalues --- 0.63392 0.65912 1.27291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-9.19367747D-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: 0.41473 0.58527 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 -0.00000 0.00000 -0.00000 3.30140 R2 3.23241 0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 -0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 -0.00000 0.00000 0.00000 2.65393 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 -0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 -0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 0.00000 -0.00000 2.61654 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 2.62016 -0.00000 0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 -0.00000 -0.00000 0.00000 -0.00000 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 2.04207 -0.00000 -0.00000 0.00000 -0.00000 2.04207 R40 2.65114 -0.00000 0.00000 -0.00000 0.00000 2.65114 R41 2.65007 -0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 0.00000 -0.00000 0.00000 -0.00000 2.64785 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69914 0.00000 -0.00000 -0.00000 -0.00000 2.69914 A1 1.56373 0.00000 0.00000 0.00000 0.00000 1.56373 A2 1.86931 0.00000 0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 0.00000 -0.00000 0.00000 0.00000 2.09774 A4 1.91096 0.00000 -0.00000 0.00000 0.00000 1.91096 A5 2.27378 -0.00000 0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 0.00000 -0.00000 0.00000 0.00000 1.95565 A7 1.79351 0.00000 -0.00000 0.00000 0.00000 1.79351 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 1.90864 0.00000 -0.00000 0.00000 0.00000 1.90864 A14 1.92468 0.00000 0.00000 -0.00000 0.00000 1.92468 A15 1.94170 0.00000 -0.00000 0.00000 -0.00000 1.94170 A16 1.96967 -0.00000 0.00000 0.00000 0.00000 1.96967 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A19 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 0.00000 -0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89321 -0.00000 -0.00000 0.00000 0.00000 1.89321 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 -0.00000 -0.00000 0.00000 -0.00000 1.89622 A25 1.94583 -0.00000 0.00000 -0.00000 -0.00000 1.94583 A26 1.90580 0.00000 0.00000 -0.00000 -0.00000 1.90580 A27 2.14683 0.00000 0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 -0.00000 -0.00000 0.00000 0.00000 2.10647 A29 2.02988 0.00000 0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 -0.00000 -0.00000 0.00000 0.00000 1.92527 A31 1.93063 0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92005 0.00000 0.00000 0.00000 0.00000 1.92005 A33 1.89954 -0.00000 0.00000 -0.00000 -0.00000 1.89954 A34 1.89642 -0.00000 0.00000 -0.00000 0.00000 1.89642 A35 1.89118 -0.00000 0.00000 -0.00000 0.00000 1.89118 A36 1.98258 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.861818D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701771 2.561316 2 9 0 -3.564248 -1.135658 1.728424 3 9 0 -6.998801 -1.092806 -1.443562 4 8 0 -0.864750 0.296279 -1.249958 5 7 0 -2.135520 2.031954 0.742240 6 7 0 1.550925 -1.020043 0.227143 7 7 0 -1.833462 2.739981 -0.366250 8 7 0 -3.515250 3.729881 0.759061 9 7 0 8.659194 0.911966 -1.677957 10 6 0 -1.554881 -0.207054 -0.135184 11 6 0 -0.884129 -1.560261 0.255159 12 6 0 -1.433972 0.798781 1.032366 13 6 0 -3.029925 -0.450650 -0.476127 14 6 0 -0.801607 -2.504705 -0.945165 15 6 0 0.479666 -1.381923 0.865320 16 6 0 -3.962320 -0.898759 0.460005 17 6 0 -3.507816 -0.232454 -1.769784 18 6 0 2.650897 -0.965758 1.052944 19 6 0 -5.297008 -1.122082 0.166933 20 6 0 -4.838942 -0.442696 -2.115109 21 6 0 -3.139755 2.632604 1.396892 22 6 0 2.402111 -1.304617 2.359957 23 6 0 -5.712463 -0.884500 -1.134378 24 6 0 3.947696 -0.566701 0.488188 25 6 0 -2.690738 3.745944 -0.313019 26 6 0 5.110919 -0.519175 1.271035 27 6 0 4.033284 -0.222377 -0.868541 28 6 0 6.322943 -0.139941 0.719960 29 6 0 5.240452 0.158380 -1.431427 30 6 0 6.394710 0.201813 -0.638258 31 6 0 7.643022 0.593314 -1.211445 32 1 0 -1.525465 -2.012166 1.018085 33 1 0 -0.376781 1.029777 1.186564 34 1 0 -1.850130 0.392416 1.954139 35 1 0 -0.146595 -2.087135 -1.711246 36 1 0 -1.792580 -2.665232 -1.377415 37 1 0 -0.401451 -3.472653 -0.632671 38 1 0 -1.066350 1.250170 -1.305900 39 1 0 -2.801648 0.105028 -2.520014 40 1 0 -5.984064 -1.468840 0.929531 41 1 0 -5.197501 -0.270196 -3.123572 42 1 0 -3.552464 2.246638 2.318687 43 1 0 3.084734 -1.344363 3.196727 44 1 0 -2.712107 4.513926 -1.074146 45 1 0 5.076425 -0.781573 2.323156 46 1 0 3.134885 -0.257834 -1.474221 47 1 0 7.216265 -0.107070 1.334352 48 1 0 5.295624 0.422957 -2.482062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430785 0.000000 3 F 8.744292 4.675412 0.000000 4 O 4.596442 4.267140 6.292346 0.000000 5 N 5.057594 3.612144 6.180077 2.931941 0.000000 6 N 2.560016 5.332185 8.711737 3.122502 4.813511 7 N 5.914138 4.733270 6.521624 2.773269 1.349552 8 N 7.137800 4.961404 6.343893 4.780265 2.187897 9 N 9.346088 12.853354 15.787554 9.553416 11.119243 10 C 3.849727 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835002 12 C 3.655499 2.960511 6.377746 2.405311 1.448123 13 C 5.008344 2.369553 4.135248 2.417581 2.906493 14 C 3.917827 4.080999 6.375506 2.818226 5.020751 15 C 1.747025 4.142322 7.832113 3.016325 4.302197 16 C 5.222229 1.350359 3.589072 3.734571 3.464958 17 C 6.249094 3.613366 3.610208 2.745099 3.649795 18 C 2.535378 6.254052 9.968217 4.388151 5.656200 19 C 6.530109 2.332573 2.343213 4.864590 4.502658 20 C 7.395733 4.108258 2.353425 4.133856 4.647239 21 C 5.939472 3.806561 6.069521 4.199985 1.340835 22 C 1.710515 6.002068 10.143410 5.125108 5.860018 23 C 7.489786 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634867 11.128083 5.188981 6.619899 25 C 7.055636 5.362885 6.576552 4.014010 2.087965 26 C 4.698510 8.709063 12.423502 6.536741 7.700568 27 C 4.972799 8.080891 11.081299 4.940164 6.762452 28 C 6.072993 9.988243 13.529880 7.465508 8.732882 29 C 6.289768 9.443618 12.303045 6.109455 7.914547 30 C 6.761451 10.323316 13.480010 7.285799 8.832894 31 C 8.185782 11.714738 14.740416 8.513043 10.075041 32 H 2.767354 2.330125 6.071435 3.302950 4.099166 33 H 3.259175 3.891358 7.434653 2.590902 2.072425 34 H 3.393807 2.307413 6.345003 3.353573 2.058697 35 H 4.382716 4.941355 6.929146 2.531638 5.190598 36 H 4.786384 3.889041 5.438901 3.106068 5.164698 37 H 3.829456 4.586895 7.060187 3.847147 5.932797 38 H 5.193315 4.597694 6.379848 0.976566 2.439096 39 H 6.457762 4.491111 4.495514 2.324046 3.846956 40 H 6.933418 2.569971 2.608191 5.837224 5.205952 41 H 8.351462 5.192148 2.596884 4.754372 5.442438 42 H 5.845076 3.433435 6.097839 4.874724 2.130494 43 H 2.445364 6.812373 11.102848 6.169533 6.683942 44 H 7.990094 6.363830 7.067365 4.607839 3.129200 45 H 4.429052 8.668351 12.652909 7.016158 7.901100 46 H 4.904637 7.477024 10.168073 4.044060 6.158977 47 H 6.771537 10.836639 14.517458 8.493772 9.611551 48 H 7.113904 9.932512 12.430965 6.283656 8.258746 6 7 8 9 10 6 N 0.000000 7 N 5.093522 0.000000 8 N 6.964973 2.252696 0.000000 9 N 7.608518 10.731171 12.731724 0.000000 10 C 3.230830 2.969177 4.488004 10.390364 0.000000 11 C 2.494415 4.447411 5.929783 10.046086 1.559951 12 C 3.586936 2.425691 3.605241 10.451347 1.545800 13 C 4.669366 3.409357 4.386122 11.829480 1.533406 14 C 3.018764 5.376486 7.009872 10.085503 2.550037 15 C 1.298392 4.884405 6.488543 8.867630 2.553567 16 C 5.519493 4.295946 4.659787 12.928736 2.574581 17 C 5.495350 3.689001 4.700554 12.221057 2.546864 18 C 1.376529 5.987995 7.756079 6.861727 4.435746 19 C 6.848958 5.214975 5.202578 14.223802 3.864203 20 C 6.830071 4.713899 5.236737 13.572983 3.841964 21 C 6.059094 2.196953 1.323571 12.313833 3.594822 22 C 2.313956 6.459958 7.932478 7.769753 4.805014 23 C 7.391138 5.364096 5.450263 14.493698 4.329297 24 C 2.453197 6.714611 8.615658 5.392295 5.549441 25 C 6.402977 1.322769 1.352565 11.777752 4.116794 26 C 3.743546 7.843929 9.629506 4.830628 6.819659 27 C 2.828233 6.591401 8.674664 4.831245 5.636101 28 C 4.877459 8.717841 10.571996 3.509213 7.924386 29 C 4.213329 7.605230 9.706501 3.509482 6.927505 30 C 5.069921 8.615051 10.611648 2.590980 7.975979 31 C 6.464218 9.753271 11.757040 1.162659 9.295179 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972927 2.730924 4.162128 9.479884 2.159789 34 H 4.067521 3.300840 3.916569 11.131395 2.193584 35 H 2.788837 5.287303 7.161559 9.302560 2.828770 36 H 4.057127 5.499132 6.959138 11.051074 2.764467 37 H 3.250592 6.381101 7.969264 10.119920 3.498861 38 H 3.788696 1.921181 4.050943 9.738532 1.932031 39 H 5.268543 3.538228 4.939749 11.520030 2.709102 40 H 7.580951 6.051505 5.757673 15.062942 4.726879 41 H 7.571712 5.289683 5.822836 13.981963 4.712020 42 H 6.410175 3.226026 2.152633 12.918169 4.004052 43 H 3.358003 7.318834 8.674674 7.741329 5.824185 44 H 7.105745 2.102383 2.149514 11.943416 4.950603 45 H 4.108441 8.208580 9.829369 5.631448 7.095613 46 H 2.446330 5.907535 8.069307 5.650480 4.877448 47 H 5.844272 9.638221 11.411336 3.492060 8.893961 48 H 4.841984 7.789039 9.953498 3.492752 7.268711 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901735 3.066682 0.000000 15 C 1.504672 2.906094 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813617 4.486531 17 C 3.570322 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449738 5.905517 4.275580 2.218702 19 C 4.435459 4.400198 2.450309 4.832913 5.824537 20 C 4.744225 4.800175 2.441080 4.681957 6.168686 21 C 4.896073 2.530906 3.609254 6.110983 5.431317 22 C 3.910869 4.571905 6.187054 4.756874 2.436332 23 C 5.069544 5.082686 2.795985 5.174686 6.526000 24 C 4.938420 5.578801 7.044896 5.325997 3.582464 25 C 5.634046 3.474952 4.213437 6.560415 6.142879 26 C 6.168992 6.680536 8.326500 6.619051 4.728366 27 C 5.218580 5.877677 7.077783 5.347061 4.120561 28 C 7.360383 7.819752 9.434156 7.689211 5.975579 29 C 6.580941 7.143410 8.347613 6.620796 5.505694 30 C 7.542187 8.027179 9.448583 7.694570 6.305292 31 C 8.916340 9.352472 10.749063 8.998910 7.715451 32 H 1.094343 2.812471 2.633325 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149375 2.579340 34 H 2.762724 1.089948 2.829994 4.230683 3.124381 35 H 2.165248 4.184884 3.537964 1.091002 2.743760 36 H 2.170609 4.234977 2.692159 1.092994 3.440907 37 H 2.162975 4.699319 4.008227 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781443 3.745968 39 H 3.761868 3.869268 2.130343 3.645685 4.943534 40 H 5.145141 5.084881 3.426299 5.607617 6.464633 41 H 5.628967 5.707774 3.426356 5.390953 7.026907 42 H 5.086320 2.870353 3.919106 6.387113 5.615764 43 H 4.944826 5.449424 7.188715 5.797009 3.496176 44 H 6.481073 4.457951 5.010553 7.275151 6.979253 45 H 6.356978 6.822677 8.582447 6.942793 4.859620 46 H 4.565035 5.317317 6.248060 4.563365 3.713114 47 H 8.300169 8.702779 10.410585 8.673588 6.872191 48 H 7.043782 7.601309 8.608236 6.936099 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640083 6.814343 0.000000 19 C 1.384615 2.782718 7.998665 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286240 6.826284 4.501578 4.967782 22 C 6.654361 7.289137 1.372954 8.007441 8.555815 23 C 2.367543 2.385241 8.645043 1.386527 1.385664 24 C 7.917033 7.797103 1.469654 9.266942 9.165017 25 C 4.877268 4.314792 7.252520 5.542623 5.040537 26 C 9.117319 9.143925 2.509723 10.483677 10.510544 27 C 8.133400 7.594769 2.481072 9.430590 8.962079 28 C 10.316492 10.141558 3.778462 11.674490 11.520285 29 C 9.454420 8.763528 3.760529 10.734636 10.120419 30 C 10.473084 9.976419 4.270775 11.793952 11.348630 31 C 11.819644 11.195304 5.699077 13.125811 12.557442 32 H 2.736675 3.856073 4.305599 3.967524 4.822786 33 H 4.135605 4.487382 3.628615 5.466149 5.742830 34 H 2.891524 4.123831 4.787069 4.167586 5.117537 35 H 4.548222 3.839410 4.089523 5.566475 4.988527 36 H 3.347284 3.002399 5.342223 4.128843 3.842418 37 H 4.527545 4.630488 4.294491 5.489175 5.574010 38 H 4.015340 2.893807 4.928733 5.069052 4.213439 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650484 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676439 4.781577 7.099527 4.361394 5.342855 43 H 7.572924 8.328522 2.219766 8.915305 9.581923 44 H 5.763142 4.862631 7.956963 6.323493 5.493190 45 H 9.229516 9.525905 2.744185 10.600630 10.868649 46 H 7.383924 6.649321 2.668701 8.633489 8.001677 47 H 11.240641 11.165003 4.653936 12.608534 12.543502 48 H 9.803683 8.856492 4.628107 11.027609 10.178086 21 22 23 24 25 21 C 0.000000 22 C 6.865966 0.000000 23 C 5.039461 8.844953 0.000000 24 C 7.829001 2.537099 9.800632 0.000000 25 C 2.089243 7.654416 5.589854 7.956736 0.000000 26 C 8.833073 3.023294 11.093470 1.402923 9.031407 27 C 8.045843 3.775602 9.771830 1.402355 7.827429 28 C 9.883720 4.406698 12.200162 2.424385 9.869833 29 C 9.184173 4.956927 11.006461 2.425259 8.776401 30 C 10.047717 5.215311 12.165930 2.801316 9.757664 31 C 11.279646 6.619985 13.437220 4.229637 10.841257 32 H 4.931867 4.210356 4.841041 5.685565 6.023747 33 H 3.201144 3.814248 6.125417 4.662357 3.870492 34 H 2.644258 4.596321 5.107550 6.056708 4.134341 35 H 6.394956 4.866511 5.723460 4.890036 6.515559 36 H 6.130149 5.780541 4.312257 6.390233 6.560702 37 H 6.992253 4.638552 5.929342 5.349389 7.579654 38 H 3.676305 5.656471 5.115917 5.626760 3.139003 39 H 4.673875 7.271886 3.372240 7.419848 4.259037 40 H 5.013019 8.508879 2.162160 9.982409 6.291573 41 H 5.752839 9.428320 2.144633 9.837040 5.505674 42 H 1.081205 6.933259 5.137439 8.216934 3.149026 43 H 7.602627 1.080619 9.816344 2.947142 8.460829 44 H 3.135009 8.473708 6.176469 8.520953 1.081465 45 H 8.945400 2.725231 11.329839 2.165019 9.368919 46 H 7.481245 4.041488 8.876023 2.146418 7.163555 47 H 10.712464 5.065774 13.185259 3.407462 10.756778 48 H 9.543817 5.899328 11.167080 3.408624 8.917902 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074133 7.515917 8.388942 33 H 5.702739 5.023944 6.817057 6.258315 7.061769 34 H 7.053640 6.554392 8.282858 7.860864 8.644897 35 H 6.244513 4.653908 7.180338 5.843022 7.012792 36 H 7.699230 6.337758 8.754301 7.578868 8.706205 37 H 6.537075 5.503344 7.625881 6.756736 7.725900 38 H 6.923137 5.325969 7.787052 6.401836 7.563875 39 H 8.796044 7.039236 9.685846 8.115617 9.387405 40 H 11.140787 10.253487 12.380320 11.584978 12.589006 41 H 11.208839 9.502359 12.145383 10.582905 11.865029 42 H 9.154316 8.590578 10.284715 9.784658 10.576914 43 H 2.914559 4.322616 4.251001 5.322139 5.296576 44 H 9.593316 8.244704 10.320341 9.074228 10.085556 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382016 3.255960 0.000000 34 H 10.009058 2.600696 1.779371 0.000000 35 H 8.253045 3.058782 4.262092 4.741862 0.000000 36 H 9.983800 2.497251 4.715036 4.522364 1.776205 37 H 9.032199 2.474152 4.856141 4.871244 1.774243 38 H 8.734618 4.031691 2.595468 3.460912 3.485378 39 H 10.537643 4.316167 4.524805 4.583233 3.536805 40 H 13.947535 4.492455 6.144166 4.647957 6.436772 41 H 13.010800 5.802726 6.595949 6.117769 5.550458 42 H 11.854713 4.892617 3.584330 2.543418 6.828023 43 H 6.630578 5.142604 4.653964 5.377110 5.922955 44 H 11.073336 6.955244 4.764856 5.186555 7.110679 45 H 4.579426 6.841237 5.857498 7.035026 6.727617 46 H 4.595302 5.568495 4.590154 6.084970 3.764390 47 H 2.674648 8.952500 7.679102 9.101272 8.210240 48 H 2.674653 8.044135 6.782567 8.410863 6.042554 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982826 4.816678 0.000000 39 H 3.161976 4.703489 2.407630 0.000000 40 H 4.931723 6.133621 6.047651 4.950171 0.000000 41 H 4.514283 6.281912 4.762547 2.499037 4.299195 42 H 6.394125 7.165870 4.506811 5.344460 4.652657 43 H 6.815839 5.598874 6.651072 8.332548 9.348731 44 H 7.244157 8.325832 3.662557 4.640790 7.107313 45 H 8.026558 6.781294 7.418336 9.290123 11.169107 46 H 5.484966 4.852725 4.466854 6.038856 9.507880 47 H 9.749726 8.557215 8.798565 10.735907 13.276558 48 H 7.810236 7.145116 6.522449 8.103600 11.935209 41 42 43 44 45 41 H 0.000000 42 H 6.217619 0.000000 43 H 10.473559 7.597278 0.000000 44 H 5.767595 4.166306 9.282417 0.000000 45 H 11.639670 9.144824 2.246485 10.012252 0.000000 46 H 8.494067 8.085739 4.795917 7.557584 4.296970 47 H 13.190955 11.066815 4.697753 11.212807 2.451857 48 H 10.535543 10.230428 6.345085 9.101759 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760238 0.0623323 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4213812588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1341 323. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2871 1261. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000442 -0.000002894 -0.000001930 2 9 0.000000315 -0.000002233 -0.000000698 3 9 -0.000000124 0.000001157 -0.000000184 4 8 -0.000000191 0.000001349 0.000000566 5 7 -0.000000031 -0.000001019 0.000002721 6 7 0.000000086 -0.000000186 -0.000001252 7 7 -0.000000232 0.000000283 0.000003464 8 7 -0.000000120 -0.000001152 0.000004828 9 7 -0.000000289 0.000002474 -0.000000034 10 6 -0.000000000 0.000000022 0.000000073 11 6 0.000000151 -0.000000366 -0.000001560 12 6 0.000000081 -0.000001304 0.000001206 13 6 -0.000000027 0.000000325 0.000000007 14 6 0.000000035 0.000001013 -0.000002639 15 6 0.000000231 -0.000000973 -0.000001551 16 6 0.000000120 -0.000000814 -0.000000360 17 6 -0.000000235 0.000001765 0.000000306 18 6 0.000000188 -0.000001038 -0.000001384 19 6 0.000000079 -0.000000566 -0.000000463 20 6 -0.000000264 0.000002066 0.000000267 21 6 -0.000000016 -0.000001793 0.000003547 22 6 0.000000409 -0.000002556 -0.000001695 23 6 -0.000000099 0.000000892 -0.000000125 24 6 0.000000102 -0.000000310 -0.000001083 25 6 -0.000000318 0.000000168 0.000004768 26 6 0.000000218 -0.000001127 -0.000001184 27 6 -0.000000105 0.000001240 -0.000000692 28 6 0.000000105 -0.000000407 -0.000000975 29 6 -0.000000165 0.000001970 -0.000000396 30 6 -0.000000078 0.000001142 -0.000000541 31 6 -0.000000273 0.000001854 -0.000000234 32 1 0.000000260 -0.000001289 -0.000001971 33 1 0.000000095 -0.000001400 0.000001331 34 1 0.000000229 -0.000002382 0.000000820 35 1 -0.000000102 0.000001923 -0.000002247 36 1 -0.000000020 0.000001431 -0.000002691 37 1 0.000000143 0.000000672 -0.000003799 38 1 -0.000000266 0.000001398 0.000001680 39 1 -0.000000354 0.000002665 0.000000612 40 1 0.000000224 -0.000001481 -0.000000752 41 1 -0.000000409 0.000003194 0.000000516 42 1 0.000000163 -0.000002905 0.000003154 43 1 0.000000528 -0.000003461 -0.000001844 44 1 -0.000000452 0.000001020 0.000005630 45 1 0.000000357 -0.000002348 -0.000001477 46 1 -0.000000197 0.000001881 -0.000000613 47 1 0.000000182 -0.000001073 -0.000001003 48 1 -0.000000376 0.000003171 -0.000000118 ------------------------------------------------------------------- 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 0.000000067 RMS 0.000000013 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 29 119 DE= -1.00D-11 DEPred=-2.86D-12 R= 3.50D+00 Trust test= 3.50D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00040 0.00195 0.00281 0.00347 0.00460 Eigenvalues --- 0.00559 0.00980 0.01237 0.01438 0.01502 Eigenvalues --- 0.01811 0.01868 0.01946 0.02022 0.02075 Eigenvalues --- 0.02117 0.02137 0.02163 0.02167 0.02190 Eigenvalues --- 0.02204 0.02208 0.02224 0.02239 0.02251 Eigenvalues --- 0.02264 0.02269 0.02277 0.02299 0.02475 Eigenvalues --- 0.02513 0.02807 0.02937 0.03650 0.04597 Eigenvalues --- 0.04855 0.04964 0.05519 0.05600 0.05650 Eigenvalues --- 0.05807 0.05876 0.06298 0.06767 0.07188 Eigenvalues --- 0.07333 0.08151 0.08954 0.09217 0.11571 Eigenvalues --- 0.12921 0.13826 0.13972 0.15888 0.15995 Eigenvalues --- 0.16003 0.16006 0.16011 0.16022 0.16047 Eigenvalues --- 0.16054 0.16118 0.16562 0.16691 0.17175 Eigenvalues --- 0.17641 0.18352 0.19958 0.20572 0.21812 Eigenvalues --- 0.22471 0.22628 0.23086 0.23755 0.24092 Eigenvalues --- 0.24242 0.24383 0.24912 0.24991 0.25017 Eigenvalues --- 0.25170 0.25812 0.26005 0.26768 0.27364 Eigenvalues --- 0.28111 0.28618 0.29147 0.29806 0.31349 Eigenvalues --- 0.31870 0.32565 0.33266 0.34456 0.34496 Eigenvalues --- 0.34568 0.34668 0.34772 0.35063 0.35161 Eigenvalues --- 0.35407 0.35422 0.35474 0.35522 0.35587 Eigenvalues --- 0.35608 0.35693 0.35879 0.36136 0.36197 Eigenvalues --- 0.37335 0.41432 0.42254 0.42643 0.42787 Eigenvalues --- 0.43217 0.43759 0.45266 0.45629 0.46309 Eigenvalues --- 0.46779 0.46912 0.47655 0.47744 0.47936 Eigenvalues --- 0.48449 0.48872 0.49666 0.52216 0.53133 Eigenvalues --- 0.53637 0.56007 0.56744 0.57561 0.60926 Eigenvalues --- 0.62418 0.65746 1.27031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-4.00690796D-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: 0.60304 0.39696 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 0.00000 0.00000 2.53086 R5 2.65393 -0.00000 -0.00000 0.00000 0.00000 2.65394 R6 1.84544 0.00000 -0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 0.00000 0.00000 -0.00000 0.00000 2.73656 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 0.00000 0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 -0.00000 0.00000 2.63649 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 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 -0.00000 0.00000 2.61654 R30 2.62893 -0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 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-3.14140 D115 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D122 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 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 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.655499D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701773 2.561316 2 9 0 -3.564248 -1.135656 1.728424 3 9 0 -6.998801 -1.092806 -1.443560 4 8 0 -0.864750 0.296277 -1.249959 5 7 0 -2.135518 2.031954 0.742238 6 7 0 1.550924 -1.020043 0.227144 7 7 0 -1.833461 2.739980 -0.366253 8 7 0 -3.515248 3.729882 0.759058 9 7 0 8.659192 0.911970 -1.677956 10 6 0 -1.554881 -0.207055 -0.135185 11 6 0 -0.884129 -1.560262 0.255159 12 6 0 -1.433971 0.798781 1.032365 13 6 0 -3.029925 -0.450650 -0.476127 14 6 0 -0.801607 -2.504707 -0.945164 15 6 0 0.479665 -1.381924 0.865320 16 6 0 -3.962320 -0.898758 0.460006 17 6 0 -3.507816 -0.232455 -1.769784 18 6 0 2.650896 -0.965758 1.052945 19 6 0 -5.297009 -1.122081 0.166934 20 6 0 -4.838942 -0.442697 -2.115109 21 6 0 -3.139753 2.632605 1.396890 22 6 0 2.402111 -1.304619 2.359957 23 6 0 -5.712464 -0.884500 -1.134377 24 6 0 3.947695 -0.566701 0.488189 25 6 0 -2.690736 3.745944 -0.313021 26 6 0 5.110919 -0.519179 1.271034 27 6 0 4.033282 -0.222372 -0.868540 28 6 0 6.322943 -0.139944 0.719960 29 6 0 5.240450 0.158386 -1.431425 30 6 0 6.394709 0.201815 -0.638258 31 6 0 7.643021 0.593317 -1.211444 32 1 0 -1.525466 -2.012166 1.018085 33 1 0 -0.376780 1.029777 1.186562 34 1 0 -1.850130 0.392417 1.954139 35 1 0 -0.146595 -2.087137 -1.711245 36 1 0 -1.792580 -2.665234 -1.377414 37 1 0 -0.401452 -3.472655 -0.632670 38 1 0 -1.066349 1.250169 -1.305902 39 1 0 -2.801648 0.105026 -2.520014 40 1 0 -5.984064 -1.468838 0.929532 41 1 0 -5.197501 -0.270197 -3.123572 42 1 0 -3.552462 2.246640 2.318686 43 1 0 3.084734 -1.344365 3.196728 44 1 0 -2.712105 4.513925 -1.074149 45 1 0 5.076426 -0.781581 2.323154 46 1 0 3.134883 -0.257826 -1.474218 47 1 0 7.216266 -0.107077 1.334351 48 1 0 5.295621 0.422967 -2.482059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430785 0.000000 3 F 8.744292 4.675412 0.000000 4 O 4.596442 4.267140 6.292346 0.000000 5 N 5.057596 3.612144 6.180078 2.931941 0.000000 6 N 2.560016 5.332185 8.711737 3.122501 4.813509 7 N 5.914139 4.733270 6.521624 2.773269 1.349552 8 N 7.137802 4.961404 6.343894 4.780265 2.187897 9 N 9.346089 12.853353 15.787553 9.553415 11.119239 10 C 3.849728 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835002 12 C 3.655500 2.960511 6.377746 2.405311 1.448123 13 C 5.008344 2.369553 4.135248 2.417581 2.906493 14 C 3.917827 4.080999 6.375506 2.818226 5.020751 15 C 1.747025 4.142322 7.832112 3.016325 4.302197 16 C 5.222229 1.350359 3.589072 3.734571 3.464958 17 C 6.249094 3.613366 3.610208 2.745100 3.649795 18 C 2.535378 6.254051 9.968217 4.388151 5.656199 19 C 6.530109 2.332573 2.343213 4.864590 4.502658 20 C 7.395733 4.108258 2.353425 4.133856 4.647239 21 C 5.939473 3.806561 6.069522 4.199985 1.340835 22 C 1.710515 6.002068 10.143410 5.125109 5.860018 23 C 7.489786 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634866 11.128083 5.188981 6.619897 25 C 7.055638 5.362885 6.576552 4.014010 2.087965 26 C 4.698510 8.709062 12.423502 6.536742 7.700569 27 C 4.972799 8.080889 11.081298 4.940161 6.762447 28 C 6.072993 9.988243 13.529880 7.465508 8.732881 29 C 6.289768 9.443616 12.303044 6.109452 7.914542 30 C 6.761451 10.323315 13.480010 7.285797 8.832890 31 C 8.185782 11.714736 14.740415 8.513042 10.075038 32 H 2.767354 2.330125 6.071435 3.302950 4.099166 33 H 3.259176 3.891358 7.434653 2.590902 2.072425 34 H 3.393808 2.307413 6.345003 3.353573 2.058697 35 H 4.382716 4.941355 6.929147 2.531638 5.190598 36 H 4.786384 3.889042 5.438901 3.106068 5.164698 37 H 3.829455 4.586895 7.060187 3.847146 5.932797 38 H 5.193316 4.597694 6.379848 0.976566 2.439096 39 H 6.457763 4.491111 4.495514 2.324046 3.846956 40 H 6.933418 2.569971 2.608191 5.837224 5.205952 41 H 8.351462 5.192148 2.596884 4.754372 5.442438 42 H 5.845077 3.433435 6.097840 4.874724 2.130494 43 H 2.445364 6.812373 11.102848 6.169534 6.683942 44 H 7.990096 6.363830 7.067365 4.607839 3.129200 45 H 4.429052 8.668352 12.652910 7.016160 7.901103 46 H 4.904637 7.477022 10.168072 4.044055 6.158969 47 H 6.771537 10.836639 14.517458 8.493773 9.611552 48 H 7.113904 9.932509 12.430964 6.283652 8.258739 6 7 8 9 10 6 N 0.000000 7 N 5.093521 0.000000 8 N 6.964971 2.252696 0.000000 9 N 7.608518 10.731167 12.731718 0.000000 10 C 3.230829 2.969177 4.488004 10.390363 0.000000 11 C 2.494415 4.447411 5.929783 10.046086 1.559951 12 C 3.586935 2.425691 3.605241 10.451344 1.545800 13 C 4.669366 3.409357 4.386122 11.829479 1.533406 14 C 3.018764 5.376485 7.009873 10.085504 2.550037 15 C 1.298392 4.884405 6.488543 8.867630 2.553567 16 C 5.519492 4.295946 4.659787 12.928734 2.574581 17 C 5.495350 3.689001 4.700554 12.221056 2.546864 18 C 1.376529 5.987994 7.756078 6.861727 4.435746 19 C 6.848958 5.214975 5.202579 14.223801 3.864203 20 C 6.830071 4.713899 5.236738 13.572982 3.841964 21 C 6.059093 2.196953 1.323571 12.313829 3.594822 22 C 2.313956 6.459958 7.932478 7.769753 4.805014 23 C 7.391138 5.364096 5.450264 14.493697 4.329297 24 C 2.453197 6.714609 8.615656 5.392295 5.549440 25 C 6.402975 1.322769 1.352565 11.777747 4.116794 26 C 3.743546 7.843930 9.629507 4.830628 6.819660 27 C 2.828233 6.591395 8.674658 4.831245 5.636098 28 C 4.877459 8.717841 10.571996 3.509213 7.924386 29 C 4.213329 7.605223 9.706495 3.509482 6.927503 30 C 5.069921 8.615047 10.611644 2.590980 7.975978 31 C 6.464217 9.753267 11.757035 1.162659 9.295177 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972926 2.730924 4.162128 9.479880 2.159789 34 H 4.067520 3.300840 3.916569 11.131392 2.193584 35 H 2.788838 5.287303 7.161559 9.302561 2.828770 36 H 4.057127 5.499132 6.959138 11.051075 2.764467 37 H 3.250593 6.381101 7.969264 10.119922 3.498861 38 H 3.788696 1.921181 4.050943 9.738529 1.932031 39 H 5.268543 3.538228 4.939749 11.520029 2.709102 40 H 7.580951 6.051505 5.757674 15.062941 4.726879 41 H 7.571711 5.289683 5.822837 13.981962 4.712020 42 H 6.410173 3.226026 2.152633 12.918165 4.004052 43 H 3.358003 7.318834 8.674674 7.741329 5.824185 44 H 7.105743 2.102383 2.149514 11.943411 4.950603 45 H 4.108441 8.208583 9.829372 5.631448 7.095615 46 H 2.446330 5.907526 8.069298 5.650480 4.877445 47 H 5.844272 9.638223 11.411337 3.492060 8.893961 48 H 4.841984 7.789030 9.953489 3.492752 7.268708 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901735 3.066683 0.000000 15 C 1.504672 2.906094 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813617 4.486531 17 C 3.570322 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449737 5.905516 4.275580 2.218702 19 C 4.435459 4.400198 2.450309 4.832913 5.824536 20 C 4.744225 4.800176 2.441080 4.681957 6.168686 21 C 4.896073 2.530906 3.609254 6.110983 5.431317 22 C 3.910869 4.571905 6.187055 4.756874 2.436331 23 C 5.069544 5.082686 2.795985 5.174686 6.526000 24 C 4.938420 5.578799 7.044896 5.325997 3.582464 25 C 5.634046 3.474952 4.213437 6.560415 6.142879 26 C 6.168992 6.680536 8.326500 6.619050 4.728366 27 C 5.218580 5.877673 7.077781 5.347063 4.120561 28 C 7.360383 7.819752 9.434156 7.689211 5.975579 29 C 6.580941 7.143406 8.347611 6.620798 5.505693 30 C 7.542187 8.027177 9.448582 7.694571 6.305292 31 C 8.916340 9.352469 10.749062 8.998911 7.715451 32 H 1.094343 2.812471 2.633324 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149374 2.579340 34 H 2.762724 1.089948 2.829994 4.230683 3.124381 35 H 2.165248 4.184884 3.537965 1.091002 2.743760 36 H 2.170609 4.234977 2.692159 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781443 3.745968 39 H 3.761868 3.869268 2.130343 3.645685 4.943534 40 H 5.145141 5.084881 3.426299 5.607617 6.464633 41 H 5.628967 5.707774 3.426356 5.390953 7.026907 42 H 5.086320 2.870353 3.919107 6.387113 5.615764 43 H 4.944826 5.449425 7.188715 5.797008 3.496176 44 H 6.481073 4.457951 5.010553 7.275151 6.979253 45 H 6.356978 6.822679 8.582448 6.942791 4.859620 46 H 4.565035 5.317311 6.248057 4.563368 3.713114 47 H 8.300169 8.702779 10.410586 8.673587 6.872191 48 H 7.043782 7.601303 8.608233 6.936102 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640082 6.814343 0.000000 19 C 1.384615 2.782718 7.998665 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286241 6.826283 4.501578 4.967782 22 C 6.654361 7.289138 1.372954 8.007441 8.555815 23 C 2.367543 2.385241 8.645043 1.386527 1.385664 24 C 7.917032 7.797102 1.469654 9.266941 9.165017 25 C 4.877269 4.314792 7.252519 5.542623 5.040538 26 C 9.117319 9.143925 2.509723 10.483677 10.510545 27 C 8.133399 7.594768 2.481071 9.430589 8.962078 28 C 10.316492 10.141558 3.778462 11.674490 11.520285 29 C 9.454418 8.763526 3.760529 10.734634 10.120418 30 C 10.473083 9.976419 4.270775 11.793951 11.348629 31 C 11.819643 11.195303 5.699077 13.125810 12.557441 32 H 2.736674 3.856073 4.305599 3.967524 4.822786 33 H 4.135605 4.487382 3.628614 5.466149 5.742830 34 H 2.891524 4.123831 4.787069 4.167586 5.117537 35 H 4.548222 3.839411 4.089523 5.566475 4.988527 36 H 3.347285 3.002399 5.342223 4.128843 3.842418 37 H 4.527545 4.630488 4.294491 5.489175 5.574010 38 H 4.015340 2.893807 4.928733 5.069052 4.213439 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650483 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676439 4.781578 7.099526 4.361394 5.342855 43 H 7.572924 8.328522 2.219766 8.915305 9.581923 44 H 5.763142 4.862631 7.956962 6.323494 5.493190 45 H 9.229517 9.525907 2.744185 10.600631 10.868650 46 H 7.383921 6.649319 2.668701 8.633487 8.001675 47 H 11.240641 11.165003 4.653936 12.608534 12.543502 48 H 9.803681 8.856489 4.628107 11.027608 10.178084 21 22 23 24 25 21 C 0.000000 22 C 6.865966 0.000000 23 C 5.039462 8.844953 0.000000 24 C 7.828999 2.537099 9.800632 0.000000 25 C 2.089243 7.654416 5.589854 7.956734 0.000000 26 C 8.833073 3.023295 11.093470 1.402923 9.031408 27 C 8.045838 3.775602 9.771829 1.402355 7.827423 28 C 9.883719 4.406698 12.200162 2.424385 9.869833 29 C 9.184167 4.956927 11.006460 2.425259 8.776395 30 C 10.047713 5.215311 12.165929 2.801316 9.757660 31 C 11.279642 6.619985 13.437219 4.229637 10.841252 32 H 4.931867 4.210356 4.841041 5.685565 6.023747 33 H 3.201144 3.814248 6.125417 4.662355 3.870492 34 H 2.644258 4.596321 5.107550 6.056706 4.134341 35 H 6.394956 4.866511 5.723460 4.890036 6.515559 36 H 6.130149 5.780541 4.312257 6.390233 6.560702 37 H 6.992253 4.638552 5.929342 5.349390 7.579654 38 H 3.676305 5.656472 5.115917 5.626759 3.139003 39 H 4.673875 7.271886 3.372240 7.419848 4.259037 40 H 5.013020 8.508879 2.162160 9.982409 6.291574 41 H 5.752840 9.428320 2.144633 9.837040 5.505675 42 H 1.081205 6.933259 5.137440 8.216932 3.149026 43 H 7.602628 1.080619 9.816344 2.947142 8.460829 44 H 3.135009 8.473709 6.176469 8.520951 1.081465 45 H 8.945404 2.725231 11.329839 2.165019 9.368923 46 H 7.481237 4.041488 8.876021 2.146418 7.163545 47 H 10.712465 5.065774 13.185259 3.407462 10.756779 48 H 9.543809 5.899328 11.167078 3.408624 8.917892 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074133 7.515917 8.388942 33 H 5.702740 5.023939 6.817056 6.258310 7.061766 34 H 7.053640 6.554389 8.282858 7.860860 8.644895 35 H 6.244513 4.653910 7.180338 5.843024 7.012793 36 H 7.699229 6.337760 8.754301 7.578869 8.706206 37 H 6.537074 5.503348 7.625881 6.756739 7.725902 38 H 6.923138 5.325965 7.787052 6.401832 7.563873 39 H 8.796044 7.039235 9.685846 8.115615 9.387404 40 H 11.140787 10.253485 12.380320 11.584977 12.589006 41 H 11.208839 9.502358 12.145384 10.582904 11.865029 42 H 9.154316 8.590573 10.284714 9.784653 10.576910 43 H 2.914559 4.322616 4.251001 5.322139 5.296576 44 H 9.593317 8.244697 10.320340 9.074221 10.085552 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382013 3.255960 0.000000 34 H 10.009055 2.600696 1.779371 0.000000 35 H 8.253045 3.058782 4.262091 4.741862 0.000000 36 H 9.983800 2.497251 4.715036 4.522364 1.776205 37 H 9.032201 2.474152 4.856140 4.871244 1.774243 38 H 8.734615 4.031691 2.595468 3.460912 3.485378 39 H 10.537642 4.316166 4.524805 4.583233 3.536805 40 H 13.947534 4.492454 6.144166 4.647957 6.436772 41 H 13.010799 5.802726 6.595949 6.117769 5.550458 42 H 11.854709 4.892618 3.584330 2.543418 6.828023 43 H 6.630579 5.142604 4.653965 5.377110 5.922955 44 H 11.073331 6.955244 4.764856 5.186555 7.110678 45 H 4.579426 6.841237 5.857501 7.035028 6.727616 46 H 4.595302 5.568495 4.590147 6.084964 3.764394 47 H 2.674648 8.952500 7.679103 9.101273 8.210239 48 H 2.674653 8.044135 6.782561 8.410858 6.042556 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982826 4.816678 0.000000 39 H 3.161976 4.703489 2.407630 0.000000 40 H 4.931724 6.133622 6.047651 4.950171 0.000000 41 H 4.514283 6.281912 4.762547 2.499037 4.299195 42 H 6.394126 7.165871 4.506811 5.344460 4.652657 43 H 6.815839 5.598874 6.651072 8.332548 9.348730 44 H 7.244157 8.325832 3.662557 4.640790 7.107314 45 H 8.026557 6.781292 7.418339 9.290124 11.169107 46 H 5.484968 4.852730 4.466848 6.038853 9.507879 47 H 9.749726 8.557214 8.798566 10.735908 13.276558 48 H 7.810238 7.145120 6.522444 8.103597 11.935207 41 42 43 44 45 41 H 0.000000 42 H 6.217620 0.000000 43 H 10.473559 7.597278 0.000000 44 H 5.767595 4.166306 9.282418 0.000000 45 H 11.639671 9.144827 2.246485 10.012256 0.000000 46 H 8.494065 8.085731 4.795916 7.557574 4.296970 47 H 13.190955 11.066815 4.697754 11.212809 2.451857 48 H 10.535541 10.230420 6.345085 9.101748 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760238 0.0623324 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4214469429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3374 436. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 1628 992. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 2 cycles NFock= 2 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000467 -0.000002887 -0.000001940 2 9 0.000000313 -0.000002234 -0.000000698 3 9 -0.000000122 0.000001159 -0.000000186 4 8 -0.000000200 0.000001346 0.000000564 5 7 -0.000000009 -0.000001039 0.000002696 6 7 0.000000100 -0.000000172 -0.000001287 7 7 -0.000000245 0.000000290 0.000003493 8 7 -0.000000130 -0.000001113 0.000004806 9 7 -0.000000238 0.000002486 -0.000000058 10 6 -0.000000008 0.000000031 0.000000079 11 6 0.000000142 -0.000000371 -0.000001560 12 6 0.000000079 -0.000001294 0.000001210 13 6 -0.000000021 0.000000317 0.000000036 14 6 0.000000034 0.000001006 -0.000002637 15 6 0.000000182 -0.000000988 -0.000001525 16 6 0.000000093 -0.000000813 -0.000000388 17 6 -0.000000232 0.000001768 0.000000309 18 6 0.000000211 -0.000001048 -0.000001327 19 6 0.000000098 -0.000000562 -0.000000473 20 6 -0.000000284 0.000002064 0.000000266 21 6 -0.000000007 -0.000001809 0.000003547 22 6 0.000000398 -0.000002555 -0.000001709 23 6 -0.000000086 0.000000885 -0.000000096 24 6 0.000000076 -0.000000317 -0.000001082 25 6 -0.000000319 0.000000158 0.000004771 26 6 0.000000263 -0.000001110 -0.000001170 27 6 -0.000000089 0.000001243 -0.000000732 28 6 0.000000131 -0.000000363 -0.000001085 29 6 -0.000000062 0.000001965 -0.000000352 30 6 -0.000000006 0.000001159 -0.000000560 31 6 -0.000000494 0.000001788 -0.000000133 32 1 0.000000267 -0.000001285 -0.000001977 33 1 0.000000095 -0.000001402 0.000001334 34 1 0.000000234 -0.000002378 0.000000812 35 1 -0.000000097 0.000001923 -0.000002254 36 1 -0.000000016 0.000001430 -0.000002690 37 1 0.000000144 0.000000673 -0.000003800 38 1 -0.000000269 0.000001402 0.000001682 39 1 -0.000000349 0.000002672 0.000000605 40 1 0.000000226 -0.000001481 -0.000000757 41 1 -0.000000408 0.000003197 0.000000508 42 1 0.000000159 -0.000002913 0.000003163 43 1 0.000000527 -0.000003460 -0.000001848 44 1 -0.000000451 0.000001016 0.000005636 45 1 0.000000346 -0.000002335 -0.000001460 46 1 -0.000000203 0.000001864 -0.000000620 47 1 0.000000149 -0.000001063 -0.000000997 48 1 -0.000000391 0.000003149 -0.000000114 ------------------------------------------------------------------- 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 0.000000261 RMS 0.000000024 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 29 120 Trust test= 0.00D+00 RLast= 7.83D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00037 0.00198 0.00298 0.00345 0.00386 Eigenvalues --- 0.00562 0.00992 0.01227 0.01444 0.01529 Eigenvalues --- 0.01818 0.01942 0.01963 0.02056 0.02075 Eigenvalues --- 0.02137 0.02147 0.02164 0.02171 0.02196 Eigenvalues --- 0.02205 0.02210 0.02222 0.02240 0.02251 Eigenvalues --- 0.02264 0.02269 0.02278 0.02301 0.02487 Eigenvalues --- 0.02519 0.02815 0.02956 0.03801 0.04723 Eigenvalues --- 0.04757 0.04970 0.05506 0.05601 0.05677 Eigenvalues --- 0.05844 0.05901 0.06151 0.06856 0.07161 Eigenvalues --- 0.07365 0.08219 0.09197 0.09242 0.12297 Eigenvalues --- 0.13272 0.14007 0.14878 0.15908 0.15993 Eigenvalues --- 0.16003 0.16005 0.16013 0.16022 0.16049 Eigenvalues --- 0.16057 0.16124 0.16599 0.16769 0.17193 Eigenvalues --- 0.17994 0.18585 0.20233 0.20666 0.21838 Eigenvalues --- 0.22455 0.22532 0.23246 0.23601 0.24154 Eigenvalues --- 0.24248 0.24425 0.24886 0.25008 0.25065 Eigenvalues --- 0.25169 0.25936 0.26075 0.26919 0.27243 Eigenvalues --- 0.28081 0.28454 0.29149 0.29725 0.31211 Eigenvalues --- 0.31884 0.32646 0.33238 0.34456 0.34503 Eigenvalues --- 0.34565 0.34659 0.34775 0.35093 0.35222 Eigenvalues --- 0.35404 0.35420 0.35482 0.35530 0.35575 Eigenvalues --- 0.35608 0.35697 0.35887 0.36145 0.36195 Eigenvalues --- 0.37313 0.41449 0.42264 0.42691 0.42978 Eigenvalues --- 0.43260 0.43800 0.44960 0.45803 0.46354 Eigenvalues --- 0.46735 0.46918 0.47664 0.47763 0.47998 Eigenvalues --- 0.48212 0.48853 0.49702 0.52158 0.53264 Eigenvalues --- 0.53673 0.56213 0.56844 0.57538 0.61014 Eigenvalues --- 0.62537 0.65365 1.27278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-5.99275567D-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: 0.53033 0.46967 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 -0.00000 0.00000 0.00000 3.23241 R3 2.55181 0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 -0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 0.00000 -0.00000 0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 0.00000 0.00000 2.73656 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 0.00000 -0.00000 0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50119 0.00000 -0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 -0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 -0.00000 0.00000 -0.00000 -0.00000 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65007 0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69913 -0.00000 0.00000 -0.00000 -0.00000 2.69913 A1 1.56373 0.00000 0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 -0.00000 0.00000 0.00000 1.86931 A3 2.09774 0.00000 -0.00000 0.00000 0.00000 2.09774 A4 1.91096 -0.00000 -0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 -0.00000 0.00000 0.00000 0.00000 2.27378 A6 1.95565 -0.00000 -0.00000 0.00000 0.00000 1.95565 A7 1.79351 0.00000 -0.00000 -0.00000 -0.00000 1.79351 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 1.90864 0.00000 0.00000 -0.00000 0.00000 1.90864 A14 1.92468 0.00000 -0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 0.00000 0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 -0.00000 -0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.07364 A74 2.09917 0.00000 -0.00000 0.00000 0.00000 2.09917 A75 2.09104 0.00000 -0.00000 0.00000 0.00000 2.09104 A76 2.09886 -0.00000 0.00000 -0.00000 -0.00000 2.09886 A77 2.09329 0.00000 0.00000 0.00000 0.00000 2.09329 A78 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A79 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A81 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A82 2.09460 -0.00000 -0.00000 0.00000 0.00000 2.09460 A83 2.09588 -0.00000 -0.00000 -0.00000 -0.00000 2.09588 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D2 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D3 -0.00388 -0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14061 -0.00000 0.00000 -0.00000 0.00000 3.14061 D5 -2.81044 0.00000 0.00000 0.00000 0.00000 -2.81044 D6 -0.73040 -0.00000 0.00000 0.00000 0.00000 -0.73040 D7 1.39089 -0.00000 -0.00000 0.00000 0.00000 1.39089 D8 3.10532 0.00000 -0.00000 0.00000 -0.00000 3.10532 D9 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D10 -0.98487 -0.00000 -0.00000 -0.00000 -0.00000 -0.98487 D11 1.10143 -0.00000 -0.00000 -0.00000 -0.00000 1.10143 D12 -3.12233 -0.00000 -0.00000 -0.00000 -0.00000 -3.12233 D13 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 D14 -2.08515 0.00000 -0.00000 -0.00000 -0.00000 -2.08515 D15 -0.02572 -0.00000 -0.00000 -0.00000 -0.00000 -0.02572 D16 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D17 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D18 -3.10565 -0.00000 -0.00000 0.00000 0.00000 -3.10565 D19 0.04334 -0.00000 -0.00000 -0.00000 -0.00000 0.04334 D20 -0.00805 -0.00000 -0.00000 0.00000 0.00000 -0.00805 D21 -3.12406 -0.00000 -0.00000 -0.00000 -0.00000 -3.12406 D22 0.00504 -0.00000 0.00000 -0.00000 -0.00000 0.00504 D23 -3.13749 -0.00000 -0.00000 -0.00000 -0.00000 -3.13749 D24 0.00514 -0.00000 0.00000 -0.00000 0.00000 0.00514 D25 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D26 0.00782 -0.00000 0.00000 -0.00000 -0.00000 0.00782 D27 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D28 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13837 D30 -0.92382 -0.00000 -0.00000 -0.00000 -0.00000 -0.92382 D31 1.24464 -0.00000 -0.00000 -0.00000 -0.00000 1.24464 D32 -2.99029 -0.00000 -0.00000 -0.00000 -0.00000 -2.99030 D33 -2.99435 -0.00000 -0.00000 -0.00000 -0.00000 -2.99436 D34 -0.82589 -0.00000 -0.00000 -0.00000 -0.00000 -0.82589 D35 1.22236 -0.00000 -0.00000 -0.00000 -0.00000 1.22236 D36 1.17278 -0.00000 -0.00000 -0.00000 -0.00000 1.17278 D37 -2.94194 0.00000 -0.00000 -0.00000 -0.00000 -2.94194 D38 -0.89369 -0.00000 -0.00000 -0.00000 -0.00000 -0.89369 D39 1.16673 -0.00000 0.00000 -0.00000 -0.00000 1.16673 D40 -0.91777 -0.00000 0.00000 -0.00000 -0.00000 -0.91777 D41 -3.01880 -0.00000 0.00000 -0.00000 -0.00000 -3.01880 D42 -3.06523 0.00000 0.00000 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0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 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 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D86 3.13870 -0.00000 -0.00000 0.00000 -0.00000 3.13870 D87 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14024 D88 -0.00188 0.00000 -0.00000 0.00000 0.00000 -0.00188 D89 -3.11787 -0.00000 -0.00000 0.00000 -0.00000 -3.11787 D90 0.02399 -0.00000 -0.00000 0.00000 -0.00000 0.02399 D91 0.02267 -0.00000 -0.00000 0.00000 -0.00000 0.02267 D92 -3.11866 -0.00000 -0.00000 0.00000 -0.00000 -3.11867 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 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 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 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D101 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D102 0.00215 -0.00000 -0.00000 0.00000 -0.00000 0.00215 D103 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 D104 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D105 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D106 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D107 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D108 -3.14059 -0.00000 0.00000 -0.00000 0.00000 -3.14059 D109 -0.00038 -0.00000 0.00000 -0.00000 0.00000 -0.00038 D110 -3.14114 -0.00000 -0.00000 0.00000 0.00000 -3.14114 D111 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D112 -0.00113 0.00000 0.00000 -0.00000 0.00000 -0.00113 D113 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D114 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14152 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 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.946834D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701766 2.561318 2 9 0 -3.564248 -1.135659 1.728423 3 9 0 -6.998799 -1.092809 -1.443565 4 8 0 -0.864750 0.296281 -1.249956 5 7 0 -2.135522 2.031955 0.742241 6 7 0 1.550925 -1.020042 0.227144 7 7 0 -1.833464 2.739982 -0.366248 8 7 0 -3.515254 3.729880 0.759061 9 7 0 8.659195 0.911959 -1.677959 10 6 0 -1.554881 -0.207053 -0.135183 11 6 0 -0.884128 -1.560260 0.255160 12 6 0 -1.433973 0.798781 1.032367 13 6 0 -3.029924 -0.450650 -0.476127 14 6 0 -0.801606 -2.504704 -0.945164 15 6 0 0.479666 -1.381921 0.865321 16 6 0 -3.962320 -0.898760 0.460004 17 6 0 -3.507815 -0.232453 -1.769784 18 6 0 2.650897 -0.965756 1.052945 19 6 0 -5.297008 -1.122084 0.166931 20 6 0 -4.838940 -0.442697 -2.115110 21 6 0 -3.139759 2.632603 1.396892 22 6 0 2.402111 -1.304613 2.359958 23 6 0 -5.712462 -0.884502 -1.134380 24 6 0 3.947697 -0.566701 0.488188 25 6 0 -2.690741 3.745944 -0.313017 26 6 0 5.110920 -0.519177 1.271033 27 6 0 4.033284 -0.222376 -0.868542 28 6 0 6.322945 -0.139945 0.719958 29 6 0 5.240452 0.158380 -1.431427 30 6 0 6.394711 0.201810 -0.638260 31 6 0 7.643023 0.593309 -1.211447 32 1 0 -1.525465 -2.012165 1.018086 33 1 0 -0.376783 1.029778 1.186566 34 1 0 -1.850133 0.392416 1.954140 35 1 0 -0.146595 -2.087133 -1.711245 36 1 0 -1.792579 -2.665232 -1.377414 37 1 0 -0.401449 -3.472652 -0.632670 38 1 0 -1.066350 1.250172 -1.305898 39 1 0 -2.801647 0.105030 -2.520014 40 1 0 -5.984064 -1.468843 0.929528 41 1 0 -5.197499 -0.270196 -3.123574 42 1 0 -3.552468 2.246637 2.318687 43 1 0 3.084734 -1.344357 3.196729 44 1 0 -2.712109 4.513927 -1.074144 45 1 0 5.076427 -0.781575 2.323155 46 1 0 3.134885 -0.257831 -1.474220 47 1 0 7.216267 -0.107076 1.334350 48 1 0 5.295624 0.422957 -2.482062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430785 0.000000 3 F 8.744293 4.675412 0.000000 4 O 4.596440 4.267140 6.292346 0.000000 5 N 5.057592 3.612145 6.180078 2.931941 0.000000 6 N 2.560016 5.332186 8.711737 3.122502 4.813513 7 N 5.914136 4.733271 6.521624 2.773269 1.349552 8 N 7.137799 4.961405 6.343893 4.780265 2.187897 9 N 9.346088 12.853356 15.787553 9.553417 11.119248 10 C 3.849726 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835002 12 C 3.655497 2.960511 6.377746 2.405311 1.448123 13 C 5.008344 2.369553 4.135248 2.417581 2.906493 14 C 3.917828 4.080998 6.375504 2.818226 5.020751 15 C 1.747025 4.142322 7.832113 3.016324 4.302198 16 C 5.222229 1.350359 3.589072 3.734571 3.464958 17 C 6.249093 3.613366 3.610208 2.745100 3.649794 18 C 2.535378 6.254052 9.968217 4.388150 5.656201 19 C 6.530109 2.332573 2.343213 4.864590 4.502659 20 C 7.395733 4.108258 2.353425 4.133856 4.647239 21 C 5.939470 3.806561 6.069521 4.199985 1.340835 22 C 1.710515 6.002069 10.143410 5.125107 5.860018 23 C 7.489786 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634868 11.128083 5.188981 6.619902 25 C 7.055634 5.362886 6.576552 4.014010 2.087965 26 C 4.698510 8.709064 12.423502 6.536742 7.700572 27 C 4.972799 8.080891 11.081298 4.940164 6.762455 28 C 6.072993 9.988245 13.529880 7.465508 8.732886 29 C 6.289768 9.443619 12.303044 6.109455 7.914551 30 C 6.761451 10.323317 13.480010 7.285799 8.832898 31 C 8.185782 11.714739 14.740415 8.513044 10.075046 32 H 2.767354 2.330125 6.071436 3.302950 4.099166 33 H 3.259172 3.891358 7.434653 2.590902 2.072425 34 H 3.393806 2.307413 6.345003 3.353573 2.058697 35 H 4.382717 4.941354 6.929145 2.531639 5.190598 36 H 4.786385 3.889039 5.438899 3.106069 5.164698 37 H 3.829458 4.586893 7.060186 3.847147 5.932797 38 H 5.193313 4.597694 6.379849 0.976566 2.439096 39 H 6.457762 4.491111 4.495514 2.324046 3.846956 40 H 6.933419 2.569971 2.608191 5.837224 5.205952 41 H 8.351462 5.192148 2.596884 4.754372 5.442437 42 H 5.845075 3.433436 6.097839 4.874724 2.130494 43 H 2.445364 6.812374 11.102848 6.169532 6.683941 44 H 7.990092 6.363831 7.067366 4.607839 3.129200 45 H 4.429052 8.668353 12.652910 7.016158 7.901104 46 H 4.904637 7.477024 10.168072 4.044059 6.158978 47 H 6.771537 10.836641 14.517458 8.493772 9.611556 48 H 7.113904 9.932512 12.430964 6.283656 8.258749 6 7 8 9 10 6 N 0.000000 7 N 5.093524 0.000000 8 N 6.964975 2.252696 0.000000 9 N 7.608518 10.731176 12.731730 0.000000 10 C 3.230830 2.969177 4.488004 10.390366 0.000000 11 C 2.494415 4.447411 5.929783 10.046086 1.559951 12 C 3.586938 2.425691 3.605241 10.451351 1.545800 13 C 4.669366 3.409358 4.386122 11.829481 1.533406 14 C 3.018763 5.376486 7.009872 10.085501 2.550037 15 C 1.298392 4.884405 6.488543 8.867630 2.553567 16 C 5.519493 4.295947 4.659787 12.928736 2.574581 17 C 5.495350 3.689001 4.700553 12.221057 2.546864 18 C 1.376529 5.987996 7.756080 6.861727 4.435747 19 C 6.848958 5.214975 5.202579 14.223802 3.864203 20 C 6.830071 4.713900 5.236737 13.572982 3.841964 21 C 6.059096 2.196953 1.323571 12.313839 3.594822 22 C 2.313956 6.459957 7.932477 7.769753 4.805013 23 C 7.391138 5.364097 5.450263 14.493698 4.329297 24 C 2.453197 6.714613 8.615661 5.392295 5.549441 25 C 6.402978 1.322769 1.352565 11.777758 4.116794 26 C 3.743546 7.843932 9.629511 4.830628 6.819661 27 C 2.828233 6.591403 8.674667 4.831245 5.636101 28 C 4.877459 8.717845 10.572002 3.509213 7.924387 29 C 4.213329 7.605232 9.706505 3.509482 6.927506 30 C 5.069921 8.615054 10.611653 2.590980 7.975981 31 C 6.464217 9.753275 11.757046 1.162659 9.295180 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972930 2.730924 4.162128 9.479888 2.159789 34 H 4.067524 3.300840 3.916569 11.131399 2.193584 35 H 2.788836 5.287303 7.161559 9.302558 2.828770 36 H 4.057126 5.499132 6.959137 11.051072 2.764467 37 H 3.250591 6.381101 7.969264 10.119917 3.498861 38 H 3.788697 1.921181 4.050943 9.738534 1.932031 39 H 5.268543 3.538227 4.939748 11.520030 2.709102 40 H 7.580952 6.051506 5.757674 15.062943 4.726879 41 H 7.571711 5.289683 5.822836 13.981962 4.712020 42 H 6.410177 3.226026 2.152633 12.918176 4.004052 43 H 3.358003 7.318832 8.674673 7.741328 5.824184 44 H 7.105746 2.102383 2.149514 11.943422 4.950604 45 H 4.108441 8.208583 9.829374 5.631448 7.095614 46 H 2.446331 5.907535 8.069308 5.650480 4.877448 47 H 5.844272 9.638226 11.411342 3.492060 8.893962 48 H 4.841984 7.789041 9.953501 3.492752 7.268712 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901735 3.066682 0.000000 15 C 1.504671 2.906094 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813616 4.486531 17 C 3.570322 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449740 5.905517 4.275579 2.218702 19 C 4.435458 4.400198 2.450309 4.832911 5.824537 20 C 4.744225 4.800175 2.441080 4.681956 6.168686 21 C 4.896073 2.530906 3.609254 6.110983 5.431318 22 C 3.910869 4.571904 6.187054 4.756874 2.436332 23 C 5.069544 5.082686 2.795985 5.174685 6.526000 24 C 4.938420 5.578803 7.044896 5.325996 3.582464 25 C 5.634046 3.474952 4.213437 6.560415 6.142879 26 C 6.168992 6.680539 8.326501 6.619049 4.728366 27 C 5.218580 5.877680 7.077783 5.347060 4.120561 28 C 7.360383 7.819756 9.434157 7.689209 5.975579 29 C 6.580941 7.143413 8.347613 6.620795 5.505694 30 C 7.542187 8.027183 9.448584 7.694568 6.305292 31 C 8.916340 9.352475 10.749063 8.998909 7.715451 32 H 1.094343 2.812471 2.633325 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149375 2.579340 34 H 2.762724 1.089948 2.829994 4.230683 3.124382 35 H 2.165248 4.184884 3.537963 1.091002 2.743760 36 H 2.170609 4.234977 2.692158 1.092994 3.440907 37 H 2.162975 4.699319 4.008227 1.093024 2.718731 38 H 3.220037 2.409644 2.727075 3.781443 3.745968 39 H 3.761869 3.869267 2.130343 3.645686 4.943534 40 H 5.145141 5.084882 3.426299 5.607615 6.464633 41 H 5.628967 5.707774 3.426356 5.390953 7.026907 42 H 5.086320 2.870353 3.919106 6.387113 5.615765 43 H 4.944826 5.449424 7.188715 5.797009 3.496176 44 H 6.481073 4.457951 5.010554 7.275152 6.979253 45 H 6.356978 6.822681 8.582448 6.942791 4.859619 46 H 4.565035 5.317319 6.248059 4.563365 3.713114 47 H 8.300169 8.702783 10.410586 8.673586 6.872191 48 H 7.043782 7.601312 8.608235 6.936099 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640083 6.814342 0.000000 19 C 1.384615 2.782718 7.998666 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286240 6.826286 4.501578 4.967781 22 C 6.654361 7.289137 1.372954 8.007442 8.555815 23 C 2.367543 2.385241 8.645043 1.386527 1.385664 24 C 7.917033 7.797103 1.469654 9.266942 9.165017 25 C 4.877269 4.314792 7.252521 5.542624 5.040537 26 C 9.117320 9.143925 2.509723 10.483678 10.510544 27 C 8.133401 7.594768 2.481072 9.430590 8.962078 28 C 10.316494 10.141558 3.778462 11.674491 11.520284 29 C 9.454420 8.763527 3.760529 10.734636 10.120418 30 C 10.473085 9.976419 4.270775 11.793952 11.348630 31 C 11.819645 11.195303 5.699077 13.125811 12.557441 32 H 2.736675 3.856074 4.305599 3.967524 4.822787 33 H 4.135605 4.487382 3.628616 5.466149 5.742830 34 H 2.891524 4.123831 4.787072 4.167586 5.117537 35 H 4.548221 3.839409 4.089522 5.566473 4.988525 36 H 3.347283 3.002399 5.342222 4.128841 3.842418 37 H 4.527544 4.630488 4.294490 5.489173 5.574009 38 H 4.015341 2.893807 4.928732 5.069052 4.213439 39 H 3.351904 1.084164 6.606273 3.866821 2.148143 40 H 2.152417 3.866103 8.650484 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400446 1.084121 42 H 3.676439 4.781577 7.099529 4.361394 5.342854 43 H 7.572924 8.328522 2.219766 8.915306 9.581922 44 H 5.763142 4.862631 7.956963 6.323494 5.493190 45 H 9.229518 9.525906 2.744185 10.600632 10.868649 46 H 7.383923 6.649320 2.668701 8.633489 8.001675 47 H 11.240643 11.165003 4.653936 12.608535 12.543502 48 H 9.803683 8.856491 4.628107 11.027609 10.178084 21 22 23 24 25 21 C 0.000000 22 C 6.865966 0.000000 23 C 5.039461 8.844953 0.000000 24 C 7.829005 2.537099 9.800632 0.000000 25 C 2.089243 7.654415 5.589854 7.956738 0.000000 26 C 8.833078 3.023295 11.093470 1.402923 9.031411 27 C 8.045846 3.775602 9.771829 1.402355 7.827431 28 C 9.883725 4.406698 12.200162 2.424385 9.869838 29 C 9.184177 4.956927 11.006460 2.425259 8.776405 30 C 10.047722 5.215311 12.165930 2.801316 9.757669 31 C 11.279652 6.619985 13.437219 4.229636 10.841262 32 H 4.931867 4.210357 4.841041 5.685565 6.023747 33 H 3.201144 3.814247 6.125417 4.662360 3.870492 34 H 2.644258 4.596322 5.107550 6.056711 4.134341 35 H 6.394956 4.866511 5.723458 4.890035 6.515559 36 H 6.130149 5.780541 4.312256 6.390232 6.560702 37 H 6.992253 4.638552 5.929341 5.349387 7.579654 38 H 3.676305 5.656470 5.115917 5.626761 3.139002 39 H 4.673874 7.271885 3.372240 7.419847 4.259037 40 H 5.013020 8.508880 2.162160 9.982410 6.291574 41 H 5.752838 9.428320 2.144633 9.837039 5.505674 42 H 1.081205 6.933260 5.137439 8.216938 3.149026 43 H 7.602627 1.080619 9.816345 2.947142 8.460827 44 H 3.135009 8.473707 6.176469 8.520955 1.081465 45 H 8.945406 2.725231 11.329839 2.165019 9.368923 46 H 7.481247 4.041488 8.876022 2.146418 7.163555 47 H 10.712471 5.065774 13.185259 3.407462 10.756783 48 H 9.543820 5.899328 11.167079 3.408624 8.917904 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074133 7.515917 8.388942 33 H 5.702743 5.023947 6.817061 6.258319 7.061774 34 H 7.053644 6.554395 8.282862 7.860867 8.644901 35 H 6.244512 4.653907 7.180336 5.843021 7.012791 36 H 7.699229 6.337758 8.754300 7.578867 8.706204 37 H 6.537072 5.503343 7.625878 6.756734 7.725897 38 H 6.923138 5.325969 7.787053 6.401837 7.563877 39 H 8.796044 7.039235 9.685845 8.115616 9.387404 40 H 11.140788 10.253487 12.380321 11.584978 12.589007 41 H 11.208839 9.502358 12.145383 10.582904 11.865028 42 H 9.154321 8.590581 10.284721 9.784663 10.576919 43 H 2.914559 4.322616 4.251001 5.322139 5.296576 44 H 9.593319 8.244705 10.320345 9.074231 10.085560 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159063 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382020 3.255960 0.000000 34 H 10.009062 2.600695 1.779371 0.000000 35 H 8.253043 3.058782 4.262092 4.741862 0.000000 36 H 9.983798 2.497251 4.715037 4.522364 1.776205 37 H 9.032196 2.474152 4.856141 4.871244 1.774243 38 H 8.734619 4.031691 2.595468 3.460912 3.485378 39 H 10.537642 4.316167 4.524805 4.583233 3.536804 40 H 13.947536 4.492455 6.144166 4.647957 6.436770 41 H 13.010799 5.802727 6.595949 6.117769 5.550456 42 H 11.854719 4.892617 3.584330 2.543418 6.828022 43 H 6.630578 5.142604 4.653963 5.377110 5.922956 44 H 11.073340 6.955244 4.764856 5.186555 7.110678 45 H 4.579425 6.841237 5.857502 7.035030 6.727616 46 H 4.595302 5.568495 4.590156 6.084971 3.764390 47 H 2.674648 8.952500 7.679107 9.101277 8.210238 48 H 2.674653 8.044134 6.782571 8.410866 6.042553 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982827 4.816679 0.000000 39 H 3.161977 4.703490 2.407630 0.000000 40 H 4.931721 6.133620 6.047651 4.950171 0.000000 41 H 4.514283 6.281912 4.762547 2.499037 4.299195 42 H 6.394124 7.165870 4.506811 5.344459 4.652657 43 H 6.815839 5.598875 6.651070 8.332547 9.348732 44 H 7.244158 8.325832 3.662557 4.640789 7.107315 45 H 8.026556 6.781292 7.418337 9.290123 11.169108 46 H 5.484966 4.852725 4.466854 6.038854 9.507880 47 H 9.749725 8.557212 8.798567 10.735907 13.276559 48 H 7.810235 7.145114 6.522450 8.103598 11.935209 41 42 43 44 45 41 H 0.000000 42 H 6.217618 0.000000 43 H 10.473558 7.597279 0.000000 44 H 5.767595 4.166306 9.282415 0.000000 45 H 11.639670 9.144830 2.246485 10.012256 0.000000 46 H 8.494065 8.085740 4.795917 7.557584 4.296970 47 H 13.190954 11.066822 4.697753 11.212812 2.451857 48 H 10.535541 10.230432 6.345085 9.101761 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760239 0.0623323 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4213547767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3373 3158. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000460 -0.000002901 -0.000001933 2 9 0.000000306 -0.000002229 -0.000000701 3 9 -0.000000128 0.000001159 -0.000000182 4 8 -0.000000199 0.000001343 0.000000563 5 7 -0.000000039 -0.000001014 0.000002729 6 7 0.000000103 -0.000000169 -0.000001259 7 7 -0.000000234 0.000000270 0.000003466 8 7 -0.000000140 -0.000001129 0.000004855 9 7 -0.000000322 0.000002469 -0.000000020 10 6 -0.000000008 0.000000030 0.000000083 11 6 0.000000130 -0.000000369 -0.000001553 12 6 0.000000084 -0.000001303 0.000001225 13 6 -0.000000034 0.000000321 0.000000005 14 6 0.000000038 0.000001004 -0.000002642 15 6 0.000000218 -0.000000974 -0.000001540 16 6 0.000000115 -0.000000813 -0.000000374 17 6 -0.000000231 0.000001760 0.000000318 18 6 0.000000201 -0.000001043 -0.000001372 19 6 0.000000098 -0.000000565 -0.000000442 20 6 -0.000000258 0.000002070 0.000000261 21 6 -0.000000002 -0.000001815 0.000003545 22 6 0.000000409 -0.000002556 -0.000001717 23 6 -0.000000105 0.000000893 -0.000000129 24 6 0.000000102 -0.000000318 -0.000001070 25 6 -0.000000305 0.000000159 0.000004747 26 6 0.000000174 -0.000001143 -0.000001177 27 6 -0.000000129 0.000001235 -0.000000680 28 6 0.000000088 -0.000000451 -0.000000814 29 6 -0.000000300 0.000001963 -0.000000478 30 6 -0.000000149 0.000001126 -0.000000520 31 6 -0.000000036 0.000001924 -0.000000338 32 1 0.000000268 -0.000001283 -0.000001980 33 1 0.000000089 -0.000001399 0.000001333 34 1 0.000000239 -0.000002371 0.000000804 35 1 -0.000000098 0.000001920 -0.000002254 36 1 -0.000000011 0.000001431 -0.000002688 37 1 0.000000142 0.000000676 -0.000003799 38 1 -0.000000265 0.000001397 0.000001678 39 1 -0.000000355 0.000002663 0.000000609 40 1 0.000000219 -0.000001480 -0.000000751 41 1 -0.000000411 0.000003194 0.000000507 42 1 0.000000170 -0.000002903 0.000003151 43 1 0.000000519 -0.000003464 -0.000001845 44 1 -0.000000451 0.000001024 0.000005622 45 1 0.000000376 -0.000002331 -0.000001490 46 1 -0.000000178 0.000001875 -0.000000610 47 1 0.000000205 -0.000001059 -0.000000995 48 1 -0.000000364 0.000003176 -0.000000147 ------------------------------------------------------------------- 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 0.000000165 RMS 0.000000017 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 30 121 Trust test= 0.00D+00 RLast= 8.68D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00031 0.00180 0.00283 0.00349 0.00410 Eigenvalues --- 0.00565 0.01004 0.01238 0.01444 0.01529 Eigenvalues --- 0.01819 0.01940 0.01977 0.02063 0.02075 Eigenvalues --- 0.02137 0.02147 0.02165 0.02173 0.02200 Eigenvalues --- 0.02206 0.02214 0.02224 0.02239 0.02252 Eigenvalues --- 0.02264 0.02270 0.02278 0.02303 0.02494 Eigenvalues --- 0.02523 0.02825 0.02970 0.03888 0.04754 Eigenvalues --- 0.04855 0.04970 0.05517 0.05611 0.05682 Eigenvalues --- 0.05864 0.05920 0.06206 0.06871 0.07223 Eigenvalues --- 0.07421 0.08245 0.09173 0.09295 0.12289 Eigenvalues --- 0.13453 0.14285 0.14929 0.15905 0.15988 Eigenvalues --- 0.16001 0.16004 0.16012 0.16022 0.16045 Eigenvalues --- 0.16054 0.16117 0.16641 0.16812 0.17307 Eigenvalues --- 0.18013 0.18664 0.20279 0.20591 0.21838 Eigenvalues --- 0.22496 0.22661 0.23334 0.23539 0.24169 Eigenvalues --- 0.24348 0.24473 0.24897 0.25000 0.25075 Eigenvalues --- 0.25210 0.25931 0.25976 0.26812 0.27304 Eigenvalues --- 0.28010 0.28326 0.29476 0.31142 0.31461 Eigenvalues --- 0.31955 0.32651 0.33289 0.34456 0.34509 Eigenvalues --- 0.34567 0.34679 0.34785 0.35115 0.35383 Eigenvalues --- 0.35411 0.35420 0.35497 0.35562 0.35591 Eigenvalues --- 0.35641 0.35700 0.35933 0.36161 0.36207 Eigenvalues --- 0.37296 0.41445 0.42255 0.42754 0.43040 Eigenvalues --- 0.43234 0.43809 0.45200 0.46252 0.46483 Eigenvalues --- 0.46844 0.47014 0.47692 0.47759 0.48179 Eigenvalues --- 0.48700 0.48861 0.49962 0.52218 0.53361 Eigenvalues --- 0.53724 0.56152 0.56806 0.57562 0.61057 Eigenvalues --- 0.62802 0.65165 1.27402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.72022158D-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: 0.59856 0.40144 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 -0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 0.00000 -0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 -0.00000 0.00000 -0.00000 0.00000 2.65393 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 -0.00000 0.00000 0.00000 2.55028 R8 2.73656 0.00000 -0.00000 0.00000 0.00000 2.73656 R9 2.53381 0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 0.00000 -0.00000 2.60126 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 0.00000 -0.00000 -0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 0.00000 -0.00000 -0.00000 -0.00000 2.61654 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 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61853 0.00000 0.00000 -0.00000 -0.00000 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 2.04207 -0.00000 -0.00000 0.00000 -0.00000 2.04207 R40 2.65114 0.00000 -0.00000 0.00000 0.00000 2.65114 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04367 0.00000 0.00000 -0.00000 0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 0.00000 0.00000 0.00000 0.00000 2.64785 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69913 0.00000 0.00000 -0.00000 0.00000 2.69913 A1 1.56373 -0.00000 0.00000 0.00000 0.00000 1.56373 A2 1.86931 0.00000 -0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 -0.00000 -0.00000 0.00000 0.00000 2.09774 A4 1.91096 0.00000 0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 0.00000 -0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 -0.00000 -0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 0.00000 0.00000 0.00000 1.79351 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 1.90864 0.00000 -0.00000 0.00000 0.00000 1.90864 A14 1.92468 -0.00000 0.00000 0.00000 0.00000 1.92468 A15 1.94170 -0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 0.00000 -0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 0.00000 -0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 -0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89321 0.00000 0.00000 0.00000 0.00000 1.89321 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89622 -0.00000 -0.00000 -0.00000 -0.00000 1.89622 A25 1.94583 0.00000 0.00000 -0.00000 0.00000 1.94583 A26 1.90580 -0.00000 -0.00000 0.00000 0.00000 1.90580 A27 2.14683 0.00000 0.00000 0.00000 0.00000 2.14683 A28 2.10647 -0.00000 -0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 -0.00000 -0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A31 1.93063 -0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 -0.00000 -0.00000 -0.00000 -0.00000 1.92005 A33 1.89954 0.00000 -0.00000 -0.00000 -0.00000 1.89954 A34 1.89642 0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89118 0.00000 -0.00000 0.00000 0.00000 1.89118 A36 1.98258 0.00000 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1.92684 A55 2.14389 -0.00000 0.00000 -0.00000 -0.00000 2.14389 A56 2.21243 0.00000 -0.00000 0.00000 0.00000 2.21243 A57 1.92232 0.00000 -0.00000 -0.00000 -0.00000 1.92232 A58 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A59 2.25462 0.00000 0.00000 0.00000 0.00000 2.25462 A60 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A62 2.12941 -0.00000 -0.00000 0.00000 0.00000 2.12941 A63 2.12514 -0.00000 0.00000 0.00000 0.00000 2.12514 A64 2.08552 -0.00000 -0.00000 -0.00000 -0.00000 2.08552 A65 2.07252 0.00000 0.00000 -0.00000 0.00000 2.07252 A66 2.00197 -0.00000 -0.00000 -0.00000 -0.00000 2.00197 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15824 0.00000 0.00000 0.00000 0.00000 2.15824 A69 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A70 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A71 2.07160 -0.00000 -0.00000 -0.00000 -0.00000 2.07160 A72 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A73 2.07364 -0.00000 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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=-8.413306D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701777 2.561315 2 9 0 -3.564247 -1.135655 1.728425 3 9 0 -6.998802 -1.092804 -1.443558 4 8 0 -0.864751 0.296275 -1.249960 5 7 0 -2.135516 2.031954 0.742237 6 7 0 1.550924 -1.020044 0.227144 7 7 0 -1.833459 2.739979 -0.366254 8 7 0 -3.515245 3.729883 0.759058 9 7 0 8.659191 0.911974 -1.677954 10 6 0 -1.554881 -0.207056 -0.135186 11 6 0 -0.884129 -1.560263 0.255159 12 6 0 -1.433969 0.798780 1.032364 13 6 0 -3.029925 -0.450650 -0.476126 14 6 0 -0.801608 -2.504708 -0.945165 15 6 0 0.479665 -1.381926 0.865320 16 6 0 -3.962320 -0.898757 0.460006 17 6 0 -3.507817 -0.232455 -1.769783 18 6 0 2.650896 -0.965760 1.052944 19 6 0 -5.297009 -1.122079 0.166936 20 6 0 -4.838943 -0.442697 -2.115108 21 6 0 -3.139750 2.632606 1.396889 22 6 0 2.402111 -1.304622 2.359956 23 6 0 -5.712464 -0.884499 -1.134375 24 6 0 3.947695 -0.566701 0.488189 25 6 0 -2.690734 3.745944 -0.313022 26 6 0 5.110918 -0.519177 1.271035 27 6 0 4.033282 -0.222373 -0.868540 28 6 0 6.322942 -0.139941 0.719961 29 6 0 5.240449 0.158387 -1.431424 30 6 0 6.394708 0.201817 -0.638257 31 6 0 7.643020 0.593321 -1.211443 32 1 0 -1.525466 -2.012167 1.018084 33 1 0 -0.376778 1.029775 1.186560 34 1 0 -1.850128 0.392417 1.954138 35 1 0 -0.146596 -2.087138 -1.711246 36 1 0 -1.792581 -2.665234 -1.377415 37 1 0 -0.401453 -3.472656 -0.632671 38 1 0 -1.066349 1.250167 -1.305903 39 1 0 -2.801649 0.105025 -2.520015 40 1 0 -5.984064 -1.468836 0.929534 41 1 0 -5.197503 -0.270197 -3.123571 42 1 0 -3.552458 2.246642 2.318686 43 1 0 3.084733 -1.344369 3.196727 44 1 0 -2.712103 4.513925 -1.074150 45 1 0 5.076425 -0.781579 2.323155 46 1 0 3.134883 -0.257828 -1.474218 47 1 0 7.216264 -0.107072 1.334353 48 1 0 5.295620 0.422967 -2.482058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430784 0.000000 3 F 8.744292 4.675412 0.000000 4 O 4.596444 4.267140 6.292346 0.000000 5 N 5.057597 3.612144 6.180078 2.931941 0.000000 6 N 2.560016 5.332184 8.711737 3.122502 4.813508 7 N 5.914141 4.733270 6.521624 2.773269 1.349552 8 N 7.137803 4.961404 6.343894 4.780265 2.187897 9 N 9.346088 12.853351 15.787553 9.553414 11.119235 10 C 3.849729 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835002 12 C 3.655501 2.960511 6.377746 2.405311 1.448123 13 C 5.008344 2.369553 4.135248 2.417581 2.906493 14 C 3.917826 4.081000 6.375507 2.818225 5.020751 15 C 1.747025 4.142321 7.832112 3.016326 4.302197 16 C 5.222229 1.350359 3.589072 3.734571 3.464958 17 C 6.249094 3.613366 3.610208 2.745099 3.649795 18 C 2.535378 6.254050 9.968217 4.388151 5.656198 19 C 6.530109 2.332573 2.343213 4.864590 4.502658 20 C 7.395733 4.108258 2.353425 4.133856 4.647240 21 C 5.939474 3.806561 6.069522 4.199985 1.340835 22 C 1.710515 6.002067 10.143409 5.125110 5.860018 23 C 7.489786 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634865 11.128083 5.188981 6.619895 25 C 7.055639 5.362885 6.576552 4.014010 2.087965 26 C 4.698510 8.709061 12.423502 6.536742 7.700566 27 C 4.972799 8.080888 11.081298 4.940162 6.762445 28 C 6.072993 9.988241 13.529879 7.465507 8.732877 29 C 6.289768 9.443615 12.303044 6.109452 7.914539 30 C 6.761451 10.323313 13.480010 7.285797 8.832887 31 C 8.185782 11.714735 14.740415 8.513041 10.075033 32 H 2.767354 2.330125 6.071435 3.302950 4.099167 33 H 3.259178 3.891358 7.434653 2.590902 2.072425 34 H 3.393809 2.307413 6.345003 3.353573 2.058697 35 H 4.382715 4.941356 6.929148 2.531638 5.190598 36 H 4.786383 3.889043 5.438902 3.106067 5.164698 37 H 3.829454 4.586896 7.060188 3.847146 5.932797 38 H 5.193318 4.597694 6.379848 0.976566 2.439096 39 H 6.457763 4.491112 4.495514 2.324046 3.846957 40 H 6.933417 2.569971 2.608191 5.837224 5.205952 41 H 8.351462 5.192148 2.596884 4.754372 5.442438 42 H 5.845078 3.433435 6.097841 4.874724 2.130494 43 H 2.445364 6.812372 11.102847 6.169535 6.683942 44 H 7.990097 6.363830 7.067366 4.607839 3.129200 45 H 4.429052 8.668350 12.652909 7.016159 7.901099 46 H 4.904637 7.477021 10.168073 4.044056 6.158968 47 H 6.771537 10.836637 14.517458 8.493772 9.611547 48 H 7.113904 9.932509 12.430964 6.283652 8.258736 6 7 8 9 10 6 N 0.000000 7 N 5.093520 0.000000 8 N 6.964969 2.252696 0.000000 9 N 7.608518 10.731163 12.731713 0.000000 10 C 3.230829 2.969177 4.488005 10.390362 0.000000 11 C 2.494415 4.447411 5.929783 10.046086 1.559951 12 C 3.586933 2.425691 3.605241 10.451340 1.545800 13 C 4.669366 3.409357 4.386123 11.829478 1.533406 14 C 3.018765 5.376485 7.009873 10.085505 2.550037 15 C 1.298392 4.884405 6.488542 8.867630 2.553567 16 C 5.519492 4.295946 4.659787 12.928733 2.574581 17 C 5.495350 3.689001 4.700555 12.221056 2.546864 18 C 1.376529 5.987993 7.756076 6.861727 4.435746 19 C 6.848958 5.214975 5.202579 14.223800 3.864203 20 C 6.830071 4.713900 5.236738 13.572982 3.841964 21 C 6.059091 2.196953 1.323571 12.313823 3.594822 22 C 2.313956 6.459959 7.932478 7.769753 4.805014 23 C 7.391138 5.364096 5.450264 14.493697 4.329297 24 C 2.453197 6.714607 8.615652 5.392295 5.549439 25 C 6.402974 1.322769 1.352565 11.777742 4.116794 26 C 3.743546 7.843927 9.629502 4.830628 6.819659 27 C 2.828233 6.591393 8.674655 4.831245 5.636098 28 C 4.877459 8.717837 10.571991 3.509213 7.924385 29 C 4.213329 7.605221 9.706491 3.509482 6.927502 30 C 5.069921 8.615044 10.611639 2.590980 7.975977 31 C 6.464217 9.753263 11.757030 1.162659 9.295176 32 H 3.327773 4.959248 6.082553 10.933730 2.142270 33 H 2.972923 2.730925 4.162128 9.479876 2.159789 34 H 4.067518 3.300840 3.916569 11.131388 2.193584 35 H 2.788838 5.287303 7.161559 9.302562 2.828770 36 H 4.057128 5.499131 6.959138 11.051076 2.764467 37 H 3.250594 6.381101 7.969264 10.119924 3.498861 38 H 3.788695 1.921181 4.050943 9.738528 1.932031 39 H 5.268543 3.538228 4.939750 11.520029 2.709102 40 H 7.580951 6.051505 5.757674 15.062940 4.726879 41 H 7.571712 5.289683 5.822838 13.981963 4.712020 42 H 6.410171 3.226026 2.152633 12.918159 4.004052 43 H 3.358003 7.318835 8.674674 7.741329 5.824186 44 H 7.105742 2.102383 2.149514 11.943406 4.950604 45 H 4.108441 8.208581 9.829368 5.631448 7.095614 46 H 2.446330 5.907525 8.069297 5.650480 4.877445 47 H 5.844272 9.638219 11.411331 3.492060 8.893960 48 H 4.841984 7.789027 9.953485 3.492752 7.268707 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066683 0.000000 15 C 1.504672 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813618 4.486531 17 C 3.570322 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449736 5.905516 4.275580 2.218702 19 C 4.435459 4.400198 2.450309 4.832914 5.824536 20 C 4.744225 4.800176 2.441080 4.681958 6.168686 21 C 4.896073 2.530906 3.609255 6.110984 5.431317 22 C 3.910869 4.571905 6.187055 4.756874 2.436331 23 C 5.069544 5.082687 2.795985 5.174687 6.526000 24 C 4.938420 5.578797 7.044895 5.325998 3.582464 25 C 5.634046 3.474952 4.213437 6.560415 6.142879 26 C 6.168992 6.680533 8.326499 6.619051 4.728366 27 C 5.218580 5.877671 7.077781 5.347063 4.120561 28 C 7.360383 7.819749 9.434155 7.689212 5.975579 29 C 6.580941 7.143404 8.347611 6.620799 5.505693 30 C 7.542187 8.027174 9.448582 7.694572 6.305292 31 C 8.916340 9.352465 10.749061 8.998912 7.715451 32 H 1.094343 2.812472 2.633324 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149374 2.579339 34 H 2.762724 1.089948 2.829994 4.230683 3.124380 35 H 2.165248 4.184883 3.537965 1.091002 2.743760 36 H 2.170609 4.234977 2.692159 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781442 3.745969 39 H 3.761868 3.869268 2.130343 3.645685 4.943534 40 H 5.145141 5.084881 3.426299 5.607618 6.464633 41 H 5.628967 5.707774 3.426356 5.390953 7.026907 42 H 5.086320 2.870353 3.919107 6.387114 5.615763 43 H 4.944826 5.449425 7.188715 5.797008 3.496176 44 H 6.481073 4.457951 5.010554 7.275151 6.979253 45 H 6.356978 6.822676 8.582447 6.942793 4.859620 46 H 4.565035 5.317310 6.248057 4.563368 3.713114 47 H 8.300169 8.702776 10.410585 8.673588 6.872191 48 H 7.043782 7.601301 8.608233 6.936102 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640082 6.814343 0.000000 19 C 1.384615 2.782718 7.998665 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744983 4.286241 6.826282 4.501579 4.967783 22 C 6.654360 7.289138 1.372954 8.007440 8.555815 23 C 2.367543 2.385241 8.645043 1.386527 1.385664 24 C 7.917031 7.797103 1.469654 9.266941 9.165017 25 C 4.877269 4.314792 7.252518 5.542623 5.040538 26 C 9.117318 9.143925 2.509723 10.483676 10.510545 27 C 8.133398 7.594768 2.481072 9.430589 8.962078 28 C 10.316491 10.141558 3.778462 11.674489 11.520285 29 C 9.454418 8.763526 3.760529 10.734634 10.120419 30 C 10.473083 9.976419 4.270775 11.793951 11.348630 31 C 11.819642 11.195302 5.699077 13.125809 12.557442 32 H 2.736674 3.856072 4.305599 3.967524 4.822785 33 H 4.135605 4.487382 3.628612 5.466149 5.742831 34 H 2.891524 4.123831 4.787067 4.167587 5.117537 35 H 4.548223 3.839411 4.089523 5.566476 4.988528 36 H 3.347286 3.002399 5.342223 4.128845 3.842419 37 H 4.527546 4.630488 4.294492 5.489175 5.574010 38 H 4.015340 2.893806 4.928733 5.069052 4.213439 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650483 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676440 4.781579 7.099523 4.361395 5.342856 43 H 7.572923 8.328523 2.219766 8.915304 9.581923 44 H 5.763142 4.862632 7.956961 6.323494 5.493190 45 H 9.229516 9.525906 2.744185 10.600630 10.868650 46 H 7.383922 6.649320 2.668701 8.633488 8.001676 47 H 11.240640 11.165003 4.653936 12.608533 12.543502 48 H 9.803681 8.856490 4.628107 11.027608 10.178085 21 22 23 24 25 21 C 0.000000 22 C 6.865966 0.000000 23 C 5.039463 8.844952 0.000000 24 C 7.828996 2.537099 9.800632 0.000000 25 C 2.089243 7.654417 5.589854 7.956732 0.000000 26 C 8.833069 3.023295 11.093469 1.402923 9.031404 27 C 8.045835 3.775602 9.771829 1.402355 7.827421 28 C 9.883714 4.406698 12.200161 2.424385 9.869828 29 C 9.184164 4.956927 11.006460 2.425259 8.776392 30 C 10.047708 5.215311 12.165929 2.801316 9.757656 31 C 11.279637 6.619985 13.437219 4.229636 10.841248 32 H 4.931868 4.210356 4.841040 5.685565 6.023747 33 H 3.201144 3.814249 6.125417 4.662352 3.870492 34 H 2.644258 4.596320 5.107550 6.056704 4.134341 35 H 6.394956 4.866510 5.723462 4.890037 6.515559 36 H 6.130150 5.780541 4.312258 6.390234 6.560702 37 H 6.992254 4.638551 5.929343 5.349391 7.579654 38 H 3.676305 5.656473 5.115917 5.626759 3.139003 39 H 4.673876 7.271887 3.372240 7.419848 4.259038 40 H 5.013020 8.508878 2.162160 9.982408 6.291573 41 H 5.752840 9.428320 2.144633 9.837040 5.505675 42 H 1.081205 6.933258 5.137441 8.216929 3.149026 43 H 7.602628 1.080619 9.816344 2.947142 8.460830 44 H 3.135009 8.473709 6.176469 8.520949 1.081465 45 H 8.945399 2.725231 11.329839 2.165019 9.368919 46 H 7.481236 4.041488 8.876022 2.146418 7.163544 47 H 10.712460 5.065774 13.185258 3.407462 10.756774 48 H 9.543805 5.899328 11.167079 3.408624 8.917889 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074133 7.515917 8.388942 33 H 5.702736 5.023936 6.817052 6.258307 7.061763 34 H 7.053637 6.554386 8.282854 7.860858 8.644891 35 H 6.244514 4.653910 7.180339 5.843025 7.012794 36 H 7.699230 6.337760 8.754302 7.578870 8.706207 37 H 6.537076 5.503349 7.625883 6.756740 7.725904 38 H 6.923137 5.325964 7.787051 6.401832 7.563872 39 H 8.796045 7.039235 9.685846 8.115616 9.387404 40 H 11.140786 10.253485 12.380319 11.584976 12.589005 41 H 11.208840 9.502359 12.145384 10.582905 11.865029 42 H 9.154311 8.590570 10.284709 9.784649 10.576905 43 H 2.914559 4.322616 4.251001 5.322139 5.296576 44 H 9.593313 8.244695 10.320336 9.074218 10.085548 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382009 3.255961 0.000000 34 H 10.009051 2.600696 1.779371 0.000000 35 H 8.253046 3.058782 4.262090 4.741862 0.000000 36 H 9.983801 2.497252 4.715036 4.522365 1.776205 37 H 9.032203 2.474152 4.856140 4.871244 1.774243 38 H 8.734614 4.031691 2.595468 3.460912 3.485378 39 H 10.537642 4.316166 4.524805 4.583233 3.536805 40 H 13.947533 4.492454 6.144166 4.647957 6.436774 41 H 13.010800 5.802725 6.595949 6.117769 5.550459 42 H 11.854704 4.892618 3.584329 2.543418 6.828023 43 H 6.630579 5.142604 4.653965 5.377110 5.922955 44 H 11.073326 6.955244 4.764856 5.186555 7.110678 45 H 4.579426 6.841237 5.857498 7.035025 6.727617 46 H 4.595302 5.568495 4.590145 6.084963 3.764394 47 H 2.674648 8.952500 7.679099 9.101269 8.210240 48 H 2.674653 8.044135 6.782557 8.410855 6.042557 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982825 4.816678 0.000000 39 H 3.161975 4.703489 2.407630 0.000000 40 H 4.931725 6.133623 6.047651 4.950171 0.000000 41 H 4.514283 6.281912 4.762547 2.499037 4.299195 42 H 6.394127 7.165871 4.506811 5.344461 4.652658 43 H 6.815838 5.598873 6.651074 8.332549 9.348730 44 H 7.244157 8.325832 3.662557 4.640791 7.107313 45 H 8.026558 6.781295 7.418338 9.290124 11.169106 46 H 5.484968 4.852731 4.466848 6.038854 9.507879 47 H 9.749727 8.557216 8.798565 10.735908 13.276557 48 H 7.810238 7.145121 6.522443 8.103598 11.935207 41 42 43 44 45 41 H 0.000000 42 H 6.217621 0.000000 43 H 10.473559 7.597278 0.000000 44 H 5.767596 4.166306 9.282419 0.000000 45 H 11.639671 9.144822 2.246485 10.012253 0.000000 46 H 8.494066 8.085729 4.795917 7.557573 4.296970 47 H 13.190955 11.066809 4.697754 11.212804 2.451857 48 H 10.535542 10.230417 6.345085 9.101745 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760238 0.0623324 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4214808204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. 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 3405 488. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2443. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2527 2083. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 2 cycles NFock= 2 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 0.000000471 -0.000002881 -0.000001918 2 9 0.000000318 -0.000002231 -0.000000715 3 9 -0.000000130 0.000001155 -0.000000194 4 8 -0.000000180 0.000001349 0.000000563 5 7 0.000000006 -0.000001023 0.000002656 6 7 0.000000183 -0.000000169 -0.000001288 7 7 -0.000000258 0.000000285 0.000003522 8 7 -0.000000158 -0.000001087 0.000004782 9 7 -0.000000337 0.000002454 -0.000000014 10 6 -0.000000026 0.000000041 0.000000085 11 6 0.000000125 -0.000000374 -0.000001581 12 6 0.000000070 -0.000001277 0.000001200 13 6 -0.000000024 0.000000303 0.000000070 14 6 0.000000028 0.000000999 -0.000002638 15 6 0.000000155 -0.000000993 -0.000001497 16 6 0.000000079 -0.000000818 -0.000000393 17 6 -0.000000227 0.000001773 0.000000307 18 6 0.000000234 -0.000001044 -0.000001315 19 6 0.000000109 -0.000000556 -0.000000491 20 6 -0.000000314 0.000002057 0.000000262 21 6 0.000000013 -0.000001839 0.000003557 22 6 0.000000411 -0.000002536 -0.000001762 23 6 -0.000000058 0.000000884 -0.000000064 24 6 0.000000069 -0.000000322 -0.000001065 25 6 -0.000000288 0.000000134 0.000004775 26 6 0.000000159 -0.000001134 -0.000001204 27 6 -0.000000139 0.000001221 -0.000000630 28 6 0.000000094 -0.000000446 -0.000000829 29 6 -0.000000294 0.000001961 -0.000000488 30 6 -0.000000162 0.000001105 -0.000000476 31 6 0.000000002 0.000001943 -0.000000360 32 1 0.000000266 -0.000001288 -0.000001973 33 1 0.000000095 -0.000001403 0.000001336 34 1 0.000000230 -0.000002384 0.000000820 35 1 -0.000000093 0.000001927 -0.000002257 36 1 -0.000000018 0.000001432 -0.000002690 37 1 0.000000144 0.000000673 -0.000003798 38 1 -0.000000266 0.000001412 0.000001677 39 1 -0.000000347 0.000002676 0.000000601 40 1 0.000000232 -0.000001482 -0.000000760 41 1 -0.000000406 0.000003199 0.000000506 42 1 0.000000146 -0.000002916 0.000003178 43 1 0.000000508 -0.000003457 -0.000001866 44 1 -0.000000453 0.000001017 0.000005639 45 1 0.000000362 -0.000002330 -0.000001484 46 1 -0.000000179 0.000001877 -0.000000626 47 1 0.000000205 -0.000001058 -0.000001005 48 1 -0.000000356 0.000003171 -0.000000154 ------------------------------------------------------------------- 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 0.000000194 RMS 0.000000022 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 30 122 Trust test= 0.00D+00 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00025 0.00163 0.00319 0.00344 0.00415 Eigenvalues --- 0.00565 0.01011 0.01246 0.01445 0.01527 Eigenvalues --- 0.01818 0.01940 0.01977 0.02066 0.02075 Eigenvalues --- 0.02137 0.02149 0.02165 0.02173 0.02202 Eigenvalues --- 0.02206 0.02217 0.02223 0.02240 0.02251 Eigenvalues --- 0.02263 0.02270 0.02278 0.02303 0.02493 Eigenvalues --- 0.02524 0.02816 0.02972 0.03919 0.04748 Eigenvalues --- 0.04901 0.04949 0.05506 0.05610 0.05695 Eigenvalues --- 0.05858 0.05908 0.06279 0.06871 0.07244 Eigenvalues --- 0.07516 0.08248 0.09244 0.09333 0.12241 Eigenvalues --- 0.13533 0.14391 0.15063 0.15944 0.15988 Eigenvalues --- 0.16004 0.16013 0.16016 0.16021 0.16046 Eigenvalues --- 0.16058 0.16107 0.16640 0.16811 0.17346 Eigenvalues --- 0.17991 0.18741 0.20257 0.20721 0.21879 Eigenvalues --- 0.22501 0.22681 0.23325 0.23604 0.24252 Eigenvalues --- 0.24372 0.24490 0.24908 0.25011 0.25074 Eigenvalues --- 0.25215 0.25953 0.26093 0.26847 0.27734 Eigenvalues --- 0.28302 0.28661 0.29555 0.31115 0.31771 Eigenvalues --- 0.32371 0.32813 0.33408 0.34457 0.34511 Eigenvalues --- 0.34567 0.34676 0.34792 0.35123 0.35399 Eigenvalues --- 0.35417 0.35442 0.35504 0.35564 0.35593 Eigenvalues --- 0.35683 0.35711 0.36006 0.36162 0.36351 Eigenvalues --- 0.37274 0.41473 0.42249 0.42747 0.43108 Eigenvalues --- 0.43217 0.43835 0.45331 0.46232 0.46555 Eigenvalues --- 0.46844 0.47231 0.47697 0.47782 0.48153 Eigenvalues --- 0.48839 0.49365 0.50310 0.52341 0.53435 Eigenvalues --- 0.53899 0.56058 0.57101 0.57610 0.61173 Eigenvalues --- 0.62864 0.65427 1.27410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-4.98541107D-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: 0.78379 0.21621 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 -0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 0.00000 -0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 0.00000 -0.00000 0.00000 0.00000 1.84544 R7 2.55028 -0.00000 -0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 -0.00000 0.00000 0.00000 2.45361 R11 2.60126 -0.00000 0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 -0.00000 0.00000 0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 0.00000 -0.00000 -0.00000 2.61654 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 -0.00016 D114 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 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=-1.791682D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701754 2.561321 2 9 0 -3.564250 -1.135664 1.728421 3 9 0 -6.998796 -1.092815 -1.443571 4 8 0 -0.864750 0.296285 -1.249952 5 7 0 -2.135528 2.031955 0.742244 6 7 0 1.550927 -1.020040 0.227144 7 7 0 -1.833468 2.739984 -0.366244 8 7 0 -3.515262 3.729879 0.759063 9 7 0 8.659199 0.911945 -1.677965 10 6 0 -1.554882 -0.207051 -0.135181 11 6 0 -0.884127 -1.560257 0.255162 12 6 0 -1.433978 0.798783 1.032370 13 6 0 -3.029924 -0.450649 -0.476127 14 6 0 -0.801604 -2.504700 -0.945162 15 6 0 0.479667 -1.381916 0.865323 16 6 0 -3.962320 -0.898763 0.460002 17 6 0 -3.507813 -0.232452 -1.769784 18 6 0 2.650898 -0.965751 1.052945 19 6 0 -5.297007 -1.122090 0.166927 20 6 0 -4.838938 -0.442697 -2.115113 21 6 0 -3.139767 2.632602 1.396893 22 6 0 2.402112 -1.304603 2.359960 23 6 0 -5.712460 -0.884506 -1.134384 24 6 0 3.947698 -0.566700 0.488187 25 6 0 -2.690747 3.745945 -0.313014 26 6 0 5.110923 -0.519181 1.271031 27 6 0 4.033285 -0.222375 -0.868542 28 6 0 6.322948 -0.139952 0.719955 29 6 0 5.240454 0.158377 -1.431429 30 6 0 6.394714 0.201803 -0.638263 31 6 0 7.643027 0.593298 -1.211452 32 1 0 -1.525463 -2.012163 1.018088 33 1 0 -0.376788 1.029782 1.186572 34 1 0 -1.850138 0.392416 1.954142 35 1 0 -0.146593 -2.087128 -1.711243 36 1 0 -1.792576 -2.665229 -1.377412 37 1 0 -0.401446 -3.472647 -0.632669 38 1 0 -1.066351 1.250177 -1.305894 39 1 0 -2.801645 0.105034 -2.520012 40 1 0 -5.984063 -1.468852 0.929522 41 1 0 -5.197496 -0.270195 -3.123576 42 1 0 -3.552478 2.246634 2.318687 43 1 0 3.084734 -1.344343 3.196731 44 1 0 -2.712115 4.513928 -1.074140 45 1 0 5.076430 -0.781581 2.323152 46 1 0 3.134885 -0.257827 -1.474220 47 1 0 7.216271 -0.107087 1.334346 48 1 0 5.295625 0.422955 -2.482064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430785 0.000000 3 F 8.744293 4.675412 0.000000 4 O 4.596436 4.267140 6.292346 0.000000 5 N 5.057588 3.612147 6.180078 2.931940 0.000000 6 N 2.560016 5.332188 8.711737 3.122502 4.813518 7 N 5.914130 4.733273 6.521625 2.773269 1.349552 8 N 7.137794 4.961408 6.343894 4.780264 2.187897 9 N 9.346088 12.853360 15.787553 9.553420 11.119261 10 C 3.849724 2.893595 5.668569 1.404402 2.473899 11 C 2.830306 3.087690 6.363441 2.390082 3.835002 12 C 3.655493 2.960512 6.377745 2.405311 1.448123 13 C 5.008343 2.369553 4.135248 2.417581 2.906493 14 C 3.917831 4.080995 6.375502 2.818227 5.020751 15 C 1.747025 4.142323 7.832113 3.016323 4.302198 16 C 5.222229 1.350359 3.589072 3.734572 3.464959 17 C 6.249093 3.613366 3.610208 2.745100 3.649793 18 C 2.535378 6.254055 9.968217 4.388150 5.656205 19 C 6.530110 2.332573 2.343213 4.864590 4.502659 20 C 7.395733 4.108258 2.353425 4.133857 4.647238 21 C 5.939467 3.806564 6.069521 4.199985 1.340835 22 C 1.710515 6.002071 10.143411 5.125104 5.860017 23 C 7.489787 3.587972 1.339272 4.990784 4.982161 24 C 3.975909 7.634871 11.128083 5.188982 6.619909 25 C 7.055629 5.362888 6.576554 4.014010 2.087965 26 C 4.698510 8.709068 12.423503 6.536743 7.700582 27 C 4.972799 8.080894 11.081297 4.940165 6.762462 28 C 6.072993 9.988249 13.529881 7.465510 8.732898 29 C 6.289768 9.443622 12.303043 6.109457 7.914560 30 C 6.761450 10.323321 13.480010 7.285801 8.832909 31 C 8.185782 11.714743 14.740416 8.513047 10.075058 32 H 2.767355 2.330123 6.071437 3.302950 4.099166 33 H 3.259166 3.891358 7.434653 2.590902 2.072425 34 H 3.393804 2.307413 6.345002 3.353573 2.058697 35 H 4.382719 4.941351 6.929141 2.531639 5.190598 36 H 4.786387 3.889035 5.438896 3.106071 5.164698 37 H 3.829462 4.586891 7.060184 3.847147 5.932797 38 H 5.193308 4.597695 6.379849 0.976566 2.439095 39 H 6.457761 4.491111 4.495514 2.324047 3.846954 40 H 6.933420 2.569971 2.608191 5.837224 5.205953 41 H 8.351462 5.192148 2.596884 4.754372 5.442436 42 H 5.845072 3.433438 6.097837 4.874724 2.130494 43 H 2.445364 6.812376 11.102849 6.169528 6.683939 44 H 7.990086 6.363833 7.067368 4.607839 3.129200 45 H 4.429051 8.668357 12.652911 7.016159 7.901113 46 H 4.904637 7.477026 10.168070 4.044059 6.158983 47 H 6.771537 10.836646 14.517460 8.493775 9.611568 48 H 7.113904 9.932515 12.430963 6.283658 8.258758 6 7 8 9 10 6 N 0.000000 7 N 5.093528 0.000000 8 N 6.964980 2.252696 0.000000 9 N 7.608518 10.731189 12.731746 0.000000 10 C 3.230832 2.969177 4.488004 10.390370 0.000000 11 C 2.494415 4.447411 5.929783 10.046086 1.559951 12 C 3.586943 2.425691 3.605241 10.451361 1.545800 13 C 4.669367 3.409358 4.386122 11.829484 1.533406 14 C 3.018761 5.376486 7.009872 10.085497 2.550037 15 C 1.298392 4.884405 6.488544 8.867630 2.553567 16 C 5.519494 4.295948 4.659789 12.928740 2.574581 17 C 5.495350 3.689001 4.700552 12.221058 2.546864 18 C 1.376529 5.987998 7.756085 6.861727 4.435748 19 C 6.848959 5.214977 5.202580 14.223805 3.864203 20 C 6.830071 4.713900 5.236736 13.572983 3.841964 21 C 6.059102 2.196953 1.323571 12.313855 3.594822 22 C 2.313956 6.459954 7.932477 7.769753 4.805013 23 C 7.391138 5.364098 5.450264 14.493699 4.329297 24 C 2.453197 6.714618 8.615669 5.392296 5.549443 25 C 6.402982 1.322769 1.352565 11.777772 4.116794 26 C 3.743545 7.843940 9.629522 4.830628 6.819663 27 C 2.828233 6.591408 8.674674 4.831245 5.636103 28 C 4.877459 8.717855 10.572015 3.509214 7.924391 29 C 4.213329 7.605241 9.706515 3.509482 6.927509 30 C 5.069921 8.615064 10.611666 2.590980 7.975984 31 C 6.464218 9.753287 11.757061 1.162659 9.295184 32 H 3.327772 4.959248 6.082552 10.933730 2.142270 33 H 2.972937 2.730924 4.162128 9.479901 2.159789 34 H 4.067530 3.300840 3.916569 11.131410 2.193584 35 H 2.788834 5.287304 7.161558 9.302555 2.828770 36 H 4.057125 5.499133 6.959137 11.051069 2.764467 37 H 3.250587 6.381102 7.969263 10.119910 3.498861 38 H 3.788698 1.921181 4.050943 9.738540 1.932031 39 H 5.268543 3.538226 4.939746 11.520030 2.709102 40 H 7.580952 6.051508 5.757677 15.062945 4.726879 41 H 7.571711 5.289683 5.822834 13.981961 4.712020 42 H 6.410183 3.226026 2.152633 12.918192 4.004052 43 H 3.358003 7.318827 8.674671 7.741328 5.824183 44 H 7.105749 2.102383 2.149514 11.943436 4.950604 45 H 4.108440 8.208591 9.829385 5.631448 7.095617 46 H 2.446331 5.907539 8.069313 5.650480 4.877450 47 H 5.844272 9.638237 11.411357 3.492060 8.893966 48 H 4.841984 7.789049 9.953511 3.492752 7.268715 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901735 3.066681 0.000000 15 C 1.504672 2.906095 3.870914 2.485992 0.000000 16 C 3.155123 3.098674 1.395172 3.813613 4.486532 17 C 3.570323 3.635424 1.396258 3.628593 4.915797 18 C 3.672370 4.449744 5.905517 4.275578 2.218702 19 C 4.435458 4.400198 2.450309 4.832909 5.824537 20 C 4.744225 4.800175 2.441080 4.681956 6.168686 21 C 4.896073 2.530906 3.609254 6.110983 5.431319 22 C 3.910869 4.571904 6.187054 4.756875 2.436332 23 C 5.069544 5.082686 2.795985 5.174683 6.526001 24 C 4.938420 5.578810 7.044898 5.325993 3.582464 25 C 5.634047 3.474952 4.213438 6.560415 6.142879 26 C 6.168991 6.680547 8.326503 6.619046 4.728366 27 C 5.218580 5.877686 7.077784 5.347058 4.120561 28 C 7.360383 7.819765 9.434160 7.689206 5.975579 29 C 6.580941 7.143421 8.347614 6.620792 5.505694 30 C 7.542187 8.027192 9.448586 7.694565 6.305293 31 C 8.916340 9.352485 10.749066 8.998905 7.715452 32 H 1.094343 2.812470 2.633326 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149376 2.579341 34 H 2.762724 1.089948 2.829993 4.230683 3.124384 35 H 2.165248 4.184885 3.537962 1.091002 2.743760 36 H 2.170609 4.234976 2.692157 1.092994 3.440907 37 H 2.162975 4.699319 4.008226 1.093024 2.718731 38 H 3.220037 2.409644 2.727076 3.781444 3.745967 39 H 3.761869 3.869267 2.130344 3.645686 4.943534 40 H 5.145140 5.084882 3.426299 5.607612 6.464634 41 H 5.628968 5.707773 3.426356 5.390952 7.026907 42 H 5.086320 2.870353 3.919105 6.387112 5.615767 43 H 4.944826 5.449422 7.188715 5.797010 3.496176 44 H 6.481073 4.457951 5.010554 7.275152 6.979253 45 H 6.356977 6.822688 8.582450 6.942787 4.859619 46 H 4.565035 5.317323 6.248059 4.563363 3.713115 47 H 8.300169 8.702793 10.410589 8.673582 6.872191 48 H 7.043782 7.601319 8.608237 6.936096 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640084 6.814342 0.000000 19 C 1.384615 2.782718 7.998667 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744984 4.286238 6.826291 4.501579 4.967780 22 C 6.654362 7.289136 1.372954 8.007443 8.555814 23 C 2.367543 2.385241 8.645043 1.386527 1.385664 24 C 7.917035 7.797103 1.469654 9.266944 9.165016 25 C 4.877271 4.314791 7.252524 5.542626 5.040538 26 C 9.117323 9.143926 2.509722 10.483680 10.510545 27 C 8.133402 7.594768 2.481071 9.430590 8.962077 28 C 10.316497 10.141559 3.778462 11.674493 11.520285 29 C 9.454422 8.763527 3.760529 10.734636 10.120418 30 C 10.473088 9.976420 4.270775 11.793954 11.348630 31 C 11.819648 11.195304 5.699077 13.125813 12.557442 32 H 2.736675 3.856075 4.305599 3.967525 4.822788 33 H 4.135605 4.487381 3.628621 5.466149 5.742830 34 H 2.891524 4.123830 4.787077 4.167586 5.117536 35 H 4.548218 3.839408 4.089521 5.566470 4.988523 36 H 3.347279 3.002399 5.342221 4.128837 3.842417 37 H 4.527542 4.630488 4.294488 5.489171 5.574009 38 H 4.015341 2.893807 4.928732 5.069053 4.213439 39 H 3.351904 1.084164 6.606273 3.866821 2.148143 40 H 2.152417 3.866103 8.650486 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400446 1.084121 42 H 3.676439 4.781575 7.099535 4.361394 5.342852 43 H 7.572925 8.328521 2.219766 8.915307 9.581922 44 H 5.763144 4.862631 7.956965 6.323497 5.493191 45 H 9.229521 9.525907 2.744184 10.600634 10.868650 46 H 7.383924 6.649319 2.668701 8.633488 8.001673 47 H 11.240646 11.165005 4.653936 12.608538 12.543503 48 H 9.803685 8.856491 4.628107 11.027609 10.178083 21 22 23 24 25 21 C 0.000000 22 C 6.865967 0.000000 23 C 5.039461 8.844953 0.000000 24 C 7.829013 2.537098 9.800633 0.000000 25 C 2.089243 7.654412 5.589856 7.956745 0.000000 26 C 8.833089 3.023294 11.093471 1.402923 9.031420 27 C 8.045854 3.775601 9.771829 1.402355 7.827437 28 C 9.883738 4.406697 12.200163 2.424385 9.869849 29 C 9.184187 4.956927 11.006460 2.425259 8.776414 30 C 10.047734 5.215311 12.165930 2.801316 9.757680 31 C 11.279666 6.619985 13.437220 4.229637 10.841276 32 H 4.931867 4.210357 4.841042 5.685565 6.023747 33 H 3.201144 3.814246 6.125417 4.662368 3.870492 34 H 2.644258 4.596324 5.107549 6.056718 4.134341 35 H 6.394956 4.866512 5.723456 4.890032 6.515559 36 H 6.130148 5.780542 4.312253 6.390230 6.560702 37 H 6.992253 4.638554 5.929340 5.349383 7.579654 38 H 3.676304 5.656467 5.115918 5.626763 3.139002 39 H 4.673872 7.271884 3.372240 7.419847 4.259035 40 H 5.013021 8.508881 2.162160 9.982411 6.291577 41 H 5.752837 9.428319 2.144633 9.837038 5.505674 42 H 1.081205 6.933262 5.137438 8.216947 3.149026 43 H 7.602626 1.080619 9.816345 2.947142 8.460823 44 H 3.135009 8.473704 6.176471 8.520960 1.081465 45 H 8.945417 2.725231 11.329841 2.165018 9.368932 46 H 7.481252 4.041488 8.876020 2.146418 7.163559 47 H 10.712485 5.065773 13.185261 3.407462 10.756796 48 H 9.543830 5.899328 11.167078 3.408624 8.917913 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136969 8.074132 7.515916 8.388941 33 H 5.702753 5.023956 6.817072 6.258329 7.061785 34 H 7.053653 6.554402 8.282873 7.860876 8.644911 35 H 6.244509 4.653905 7.180333 5.843018 7.012787 36 H 7.699226 6.337756 8.754297 7.578864 8.706201 37 H 6.537067 5.503339 7.625872 6.756729 7.725891 38 H 6.923141 5.325971 7.787058 6.401841 7.563882 39 H 8.796044 7.039234 9.685846 8.115615 9.387404 40 H 11.140791 10.253487 12.380324 11.584979 12.589009 41 H 11.208838 9.502356 12.145383 10.582902 11.865028 42 H 9.154334 8.590590 10.284735 9.784673 10.576933 43 H 2.914559 4.322616 4.251001 5.322139 5.296575 44 H 9.593327 8.244711 10.320356 9.074240 10.085571 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382033 3.255958 0.000000 34 H 10.009072 2.600695 1.779371 0.000000 35 H 8.253039 3.058782 4.262094 4.741862 0.000000 36 H 9.983795 2.497251 4.715037 4.522363 1.776206 37 H 9.032189 2.474152 4.856142 4.871244 1.774243 38 H 8.734625 4.031691 2.595468 3.460912 3.485379 39 H 10.537643 4.316169 4.524804 4.583232 3.536804 40 H 13.947538 4.492455 6.144166 4.647957 6.436767 41 H 13.010798 5.802728 6.595949 6.117768 5.550455 42 H 11.854734 4.892617 3.584330 2.543418 6.828022 43 H 6.630578 5.142605 4.653960 5.377111 5.922957 44 H 11.073354 6.955244 4.764855 5.186555 7.110678 45 H 4.579426 6.841236 5.857511 7.035040 6.727612 46 H 4.595302 5.568495 4.590163 6.084977 3.764389 47 H 2.674648 8.952500 7.679118 9.101288 8.210234 48 H 2.674653 8.044134 6.782580 8.410874 6.042551 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.982828 4.816679 0.000000 39 H 3.161979 4.703491 2.407630 0.000000 40 H 4.931716 6.133617 6.047652 4.950171 0.000000 41 H 4.514283 6.281912 4.762547 2.499037 4.299194 42 H 6.394123 7.165870 4.506811 5.344456 4.652658 43 H 6.815840 5.598878 6.651065 8.332545 9.348734 44 H 7.244158 8.325832 3.662557 4.640788 7.107318 45 H 8.026553 6.781286 7.418340 9.290123 11.169111 46 H 5.484965 4.852722 4.466855 6.038853 9.507880 47 H 9.749721 8.557205 8.798572 10.735908 13.276563 48 H 7.810233 7.145110 6.522454 8.103598 11.935209 41 42 43 44 45 41 H 0.000000 42 H 6.217616 0.000000 43 H 10.473558 7.597280 0.000000 44 H 5.767595 4.166306 9.282410 0.000000 45 H 11.639670 9.144843 2.246484 10.012264 0.000000 46 H 8.494063 8.085746 4.795916 7.557587 4.296970 47 H 13.190955 11.066837 4.697753 11.212825 2.451857 48 H 10.535539 10.230442 6.345084 9.101770 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760239 0.0623323 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4211845146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2818 2486. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2885 1252. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000459 -0.000002913 -0.000001960 2 9 0.000000294 -0.000002227 -0.000000692 3 9 -0.000000149 0.000001159 -0.000000183 4 8 -0.000000204 0.000001342 0.000000556 5 7 -0.000000069 -0.000000978 0.000002780 6 7 -0.000000008 -0.000000174 -0.000001229 7 7 -0.000000226 0.000000271 0.000003439 8 7 -0.000000123 -0.000001155 0.000004896 9 7 -0.000000268 0.000002491 -0.000000039 10 6 0.000000003 -0.000000003 0.000000090 11 6 0.000000138 -0.000000347 -0.000001528 12 6 0.000000097 -0.000001335 0.000001232 13 6 -0.000000047 0.000000338 -0.000000044 14 6 0.000000046 0.000001009 -0.000002640 15 6 0.000000267 -0.000000960 -0.000001585 16 6 0.000000166 -0.000000805 -0.000000356 17 6 -0.000000229 0.000001755 0.000000331 18 6 0.000000193 -0.000001049 -0.000001396 19 6 0.000000061 -0.000000573 -0.000000426 20 6 -0.000000223 0.000002078 0.000000253 21 6 -0.000000010 -0.000001829 0.000003541 22 6 0.000000384 -0.000002573 -0.000001670 23 6 -0.000000108 0.000000900 -0.000000155 24 6 0.000000123 -0.000000314 -0.000001082 25 6 -0.000000311 0.000000177 0.000004717 26 6 0.000000232 -0.000001122 -0.000001184 27 6 -0.000000064 0.000001259 -0.000000755 28 6 0.000000104 -0.000000402 -0.000000969 29 6 -0.000000147 0.000001967 -0.000000387 30 6 -0.000000069 0.000001162 -0.000000576 31 6 -0.000000367 0.000001818 -0.000000195 32 1 0.000000274 -0.000001285 -0.000001986 33 1 0.000000083 -0.000001394 0.000001332 34 1 0.000000246 -0.000002362 0.000000794 35 1 -0.000000103 0.000001914 -0.000002252 36 1 -0.000000008 0.000001428 -0.000002688 37 1 0.000000142 0.000000675 -0.000003804 38 1 -0.000000266 0.000001387 0.000001681 39 1 -0.000000365 0.000002654 0.000000613 40 1 0.000000214 -0.000001480 -0.000000740 41 1 -0.000000412 0.000003192 0.000000510 42 1 0.000000184 -0.000002889 0.000003136 43 1 0.000000530 -0.000003473 -0.000001816 44 1 -0.000000453 0.000001031 0.000005614 45 1 0.000000395 -0.000002329 -0.000001468 46 1 -0.000000193 0.000001865 -0.000000604 47 1 0.000000170 -0.000001062 -0.000000994 48 1 -0.000000382 0.000003164 -0.000000112 ------------------------------------------------------------------- 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 0.000000150 RMS 0.000000025 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 30 123 DE= 6.23D-11 DEPred=-1.79D-12 R=-3.48D+01 Trust test=-3.48D+01 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00028 0.00192 0.00269 0.00353 0.00417 Eigenvalues --- 0.00574 0.01011 0.01231 0.01444 0.01528 Eigenvalues --- 0.01821 0.01941 0.01977 0.02061 0.02075 Eigenvalues --- 0.02137 0.02144 0.02165 0.02171 0.02202 Eigenvalues --- 0.02206 0.02214 0.02223 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02303 0.02495 Eigenvalues --- 0.02525 0.02836 0.02960 0.03907 0.04667 Eigenvalues --- 0.04807 0.04947 0.05522 0.05607 0.05693 Eigenvalues --- 0.05850 0.05909 0.06274 0.06825 0.07199 Eigenvalues --- 0.07517 0.08254 0.09238 0.09285 0.12133 Eigenvalues --- 0.13499 0.13934 0.15002 0.15930 0.15991 Eigenvalues --- 0.16003 0.16009 0.16014 0.16022 0.16043 Eigenvalues --- 0.16053 0.16111 0.16637 0.16795 0.17305 Eigenvalues --- 0.17995 0.18670 0.19979 0.20692 0.21860 Eigenvalues --- 0.22492 0.22688 0.23306 0.23659 0.24227 Eigenvalues --- 0.24353 0.24487 0.24890 0.24997 0.25082 Eigenvalues --- 0.25232 0.25922 0.26023 0.26883 0.27784 Eigenvalues --- 0.28247 0.28708 0.29496 0.31169 0.31444 Eigenvalues --- 0.32194 0.32611 0.33488 0.34456 0.34509 Eigenvalues --- 0.34568 0.34686 0.34793 0.35113 0.35346 Eigenvalues --- 0.35411 0.35422 0.35496 0.35552 0.35590 Eigenvalues --- 0.35650 0.35716 0.35941 0.36136 0.36220 Eigenvalues --- 0.37263 0.41405 0.42308 0.42669 0.43090 Eigenvalues --- 0.43323 0.43799 0.45329 0.46211 0.46484 Eigenvalues --- 0.46873 0.46991 0.47702 0.47843 0.48112 Eigenvalues --- 0.48854 0.49406 0.49895 0.52146 0.53421 Eigenvalues --- 0.53649 0.56278 0.56843 0.57626 0.61056 Eigenvalues --- 0.62806 0.65596 1.27203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.07853818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.81962094D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 -0.00000 0.00000 0.00000 0.00000 2.65394 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61853 0.00000 0.00000 -0.00000 -0.00000 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69914 -0.00000 0.00000 -0.00000 -0.00000 2.69913 A1 1.56373 0.00000 0.00000 0.00000 0.00000 1.56373 A2 1.86931 -0.00000 0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 -0.00000 0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 0.00000 0.00000 0.00000 0.00000 1.91096 A5 2.27378 -0.00000 0.00000 0.00000 0.00000 2.27378 A6 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A7 1.79351 -0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90864 0.00000 0.00000 0.00000 0.00000 1.90864 A14 1.92468 -0.00000 0.00000 0.00000 0.00000 1.92468 A15 1.94170 -0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 -0.00000 0.00000 0.00000 0.00000 1.96967 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92038 0.00000 0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89321 -0.00000 0.00000 0.00000 0.00000 1.89321 A23 1.87753 -0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89622 -0.00000 0.00000 -0.00000 -0.00000 1.89622 A25 1.94583 0.00000 0.00000 -0.00000 -0.00000 1.94583 A26 1.90580 0.00000 0.00000 0.00000 0.00000 1.90580 A27 2.14683 0.00000 0.00000 0.00000 0.00000 2.14683 A28 2.10647 -0.00000 0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 0.00000 0.00000 0.00000 0.00000 2.02988 A30 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 0.00000 0.00000 0.00000 0.00000 1.92005 A33 1.89954 -0.00000 0.00000 -0.00000 -0.00000 1.89954 A34 1.89642 -0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10891 -0.00000 0.00000 -0.00000 -0.00000 2.10891 A38 2.19141 0.00000 0.00000 0.00000 0.00000 2.19141 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04281 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0.00000 2.10624 A59 2.25462 0.00000 0.00000 0.00000 0.00000 2.25462 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A62 2.12941 -0.00000 0.00000 0.00000 0.00000 2.12941 A63 2.12514 0.00000 0.00000 0.00000 0.00000 2.12515 A64 2.08552 -0.00000 0.00000 -0.00000 -0.00000 2.08552 A65 2.07252 -0.00000 0.00000 0.00000 0.00000 2.07252 A66 2.00197 -0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12297 0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15824 0.00000 0.00000 0.00000 0.00000 2.15824 A69 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A70 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A71 2.07160 -0.00000 0.00000 -0.00000 -0.00000 2.07160 A72 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A73 2.07364 -0.00000 0.00000 -0.00000 -0.00000 2.07364 A74 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A75 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A76 2.09886 -0.00000 0.00000 -0.00000 -0.00000 2.09886 A77 2.09329 0.00000 0.00000 0.00000 0.00000 2.09329 A78 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A79 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A81 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A82 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A83 2.09588 -0.00000 0.00000 0.00000 0.00000 2.09588 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D2 3.12438 0.00000 0.00000 -0.00000 -0.00000 3.12438 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14061 -0.00000 0.00000 -0.00001 -0.00001 3.14061 D5 -2.81044 0.00000 0.00000 -0.00000 -0.00000 -2.81044 D6 -0.73040 -0.00000 0.00000 -0.00000 -0.00000 -0.73040 D7 1.39089 -0.00000 0.00000 -0.00000 -0.00000 1.39089 D8 3.10532 -0.00000 0.00000 -0.00000 -0.00000 3.10531 D9 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D10 -0.98487 0.00000 0.00000 0.00000 0.00000 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0.00000 1.13884 D48 -3.09552 0.00000 0.00000 0.00000 0.00000 -3.09552 D49 0.05007 0.00000 0.00000 0.00000 0.00000 0.05007 D50 1.12704 0.00000 0.00000 0.00000 0.00000 1.12705 D51 -2.01055 0.00000 0.00000 0.00000 0.00000 -2.01055 D52 -0.98595 0.00000 0.00000 0.00000 0.00000 -0.98595 D53 2.15964 0.00000 0.00000 0.00000 0.00000 2.15964 D54 1.12689 -0.00000 0.00000 0.00000 0.00000 1.12689 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06443 -0.00000 0.00000 0.00000 0.00000 -3.06442 D57 -1.06918 0.00000 0.00000 0.00000 0.00000 -1.06918 D58 3.11144 0.00000 0.00000 0.00000 0.00000 3.11144 D59 1.02269 0.00000 0.00000 0.00000 0.00000 1.02269 D60 -3.11721 0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06342 0.00000 0.00000 0.00000 0.00000 1.06342 D62 -1.02534 0.00000 0.00000 0.00000 0.00000 -1.02534 D63 1.91815 0.00000 0.00000 0.00004 0.00004 1.91819 D64 -1.25074 0.00000 0.00000 0.00004 0.00004 -1.25071 D65 -2.18492 0.00000 0.00000 0.00004 0.00004 -2.18488 D66 0.92937 0.00000 0.00000 0.00004 0.00004 0.92941 D67 -0.11976 0.00000 0.00000 0.00004 0.00004 -0.11973 D68 2.99453 0.00000 0.00000 0.00004 0.00004 2.99457 D69 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D70 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 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 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D74 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 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 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 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 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D86 3.13870 0.00000 0.00000 0.00001 0.00001 3.13871 D87 -3.14024 -0.00000 0.00000 -0.00001 -0.00001 -3.14025 D88 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00187 D89 -3.11786 -0.00000 0.00000 0.00005 0.00005 -3.11781 D90 0.02399 -0.00000 0.00000 0.00005 0.00005 0.02404 D91 0.02267 -0.00000 0.00000 0.00006 0.00006 0.02273 D92 -3.11866 0.00000 0.00000 0.00006 0.00006 -3.11860 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 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 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 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D101 -3.14106 0.00000 0.00000 0.00001 0.00001 -3.14105 D102 0.00215 0.00000 0.00000 0.00001 0.00001 0.00216 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.13970 -0.00000 0.00000 0.00001 0.00001 -3.13970 D105 3.14133 -0.00000 0.00000 -0.00001 -0.00001 3.14133 D106 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D107 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D108 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D109 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D111 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D112 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D113 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D114 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D115 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 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 0.000390 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-8.026971D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701826 2.561315 2 9 0 -3.564242 -1.135621 1.728442 3 9 0 -6.998814 -1.092785 -1.443523 4 8 0 -0.864748 0.296238 -1.249980 5 7 0 -2.135485 2.031956 0.742202 6 7 0 1.550916 -1.020053 0.227153 7 7 0 -1.833427 2.739962 -0.366301 8 7 0 -3.515197 3.729897 0.759007 9 7 0 8.659156 0.912070 -1.677931 10 6 0 -1.554876 -0.207072 -0.135194 11 6 0 -0.884136 -1.560280 0.255165 12 6 0 -1.433948 0.798779 1.032341 13 6 0 -3.029925 -0.450657 -0.476123 14 6 0 -0.801622 -2.504738 -0.945149 15 6 0 0.479660 -1.381948 0.865325 16 6 0 -3.962319 -0.898739 0.460022 17 6 0 -3.507821 -0.232478 -1.769781 18 6 0 2.650890 -0.965781 1.052951 19 6 0 -5.297012 -1.122052 0.166962 20 6 0 -4.838951 -0.442712 -2.115095 21 6 0 -3.139710 2.632626 1.396851 22 6 0 2.402109 -1.304666 2.359958 23 6 0 -5.712472 -0.884488 -1.134351 24 6 0 3.947685 -0.566705 0.488199 25 6 0 -2.690693 3.745935 -0.313079 26 6 0 5.110925 -0.519255 1.271024 27 6 0 4.033249 -0.222280 -0.868507 28 6 0 6.322943 -0.139994 0.719953 29 6 0 5.240410 0.158505 -1.431388 30 6 0 6.394685 0.201864 -0.638241 31 6 0 7.642990 0.593394 -1.211423 32 1 0 -1.525477 -2.012170 1.018095 33 1 0 -0.376753 1.029765 1.186528 34 1 0 -1.850105 0.392431 1.954123 35 1 0 -0.146605 -2.087183 -1.711233 36 1 0 -1.792596 -2.665261 -1.377398 37 1 0 -0.401476 -3.472687 -0.632643 38 1 0 -1.066338 1.250131 -1.305935 39 1 0 -2.801654 0.104983 -2.520022 40 1 0 -5.984067 -1.468789 0.929570 41 1 0 -5.197514 -0.270225 -3.123559 42 1 0 -3.552416 2.246679 2.318656 43 1 0 3.084733 -1.344420 3.196727 44 1 0 -2.712059 4.513906 -1.074217 45 1 0 5.076452 -0.781738 2.323125 46 1 0 3.134837 -0.257680 -1.474170 47 1 0 7.216278 -0.107183 1.334329 48 1 0 5.295564 0.423161 -2.482005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430787 0.000000 3 F 8.744290 4.675412 0.000000 4 O 4.596464 4.267141 6.292345 0.000000 5 N 5.057629 3.612140 6.180079 2.931941 0.000000 6 N 2.560016 5.332174 8.711736 3.122495 4.813480 7 N 5.914174 4.733266 6.521624 2.773268 1.349552 8 N 7.137836 4.961398 6.343893 4.780264 2.187897 9 N 9.346089 12.853322 15.787540 9.553383 11.119148 10 C 3.849744 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087694 6.363441 2.390083 3.835002 12 C 3.655530 2.960509 6.377746 2.405312 1.448123 13 C 5.008352 2.369553 4.135248 2.417581 2.906494 14 C 3.917812 4.081010 6.375515 2.818222 5.020751 15 C 1.747024 4.142317 7.832111 3.016331 4.302194 16 C 5.222231 1.350358 3.589072 3.734571 3.464956 17 C 6.249101 3.613366 3.610209 2.745099 3.649798 18 C 2.535378 6.254039 9.968215 4.388154 5.656181 19 C 6.530108 2.332573 2.343213 4.864590 4.502657 20 C 7.395737 4.108258 2.353425 4.133856 4.647242 21 C 5.939505 3.806555 6.069522 4.199985 1.340835 22 C 1.710515 6.002061 10.143408 5.125124 5.860028 23 C 7.489786 3.587972 1.339273 4.990783 4.982162 24 C 3.975909 7.634849 11.128079 5.188973 6.619857 25 C 7.055673 5.362880 6.576551 4.014009 2.087965 26 C 4.698513 8.709056 12.423505 6.536754 7.700570 27 C 4.972798 8.080855 11.081283 4.940117 6.762340 28 C 6.072995 9.988230 13.529880 7.465509 8.732860 29 C 6.289767 9.443580 12.303027 6.109405 7.914426 30 C 6.761451 10.323289 13.480000 7.285774 8.832817 31 C 8.185783 11.714707 14.740404 8.513013 10.074953 32 H 2.767350 2.330128 6.071430 3.302950 4.099169 33 H 3.259216 3.891356 7.434654 2.590902 2.072425 34 H 3.393833 2.307410 6.345004 3.353574 2.058697 35 H 4.382703 4.941365 6.929161 2.531635 5.190596 36 H 4.786372 3.889058 5.438912 3.106060 5.164699 37 H 3.829429 4.586905 7.060194 3.847144 5.932797 38 H 5.193344 4.597693 6.379848 0.976566 2.439096 39 H 6.457773 4.491111 4.495515 2.324046 3.846961 40 H 6.933414 2.569971 2.608191 5.837224 5.205949 41 H 8.351466 5.192149 2.596884 4.754371 5.442442 42 H 5.845106 3.433430 6.097841 4.874725 2.130495 43 H 2.445364 6.812366 11.102845 6.169551 6.683957 44 H 7.990132 6.363825 7.067364 4.607838 3.129200 45 H 4.429057 8.668360 12.652922 7.016193 7.901152 46 H 4.904633 7.476976 10.168049 4.043979 6.158817 47 H 6.771540 10.836634 14.517462 8.493785 9.611555 48 H 7.113902 9.932463 12.430939 6.283584 8.258584 6 7 8 9 10 6 N 0.000000 7 N 5.093494 0.000000 8 N 6.964941 2.252696 0.000000 9 N 7.608516 10.731070 12.731602 0.000000 10 C 3.230817 2.969177 4.488004 10.390330 0.000000 11 C 2.494415 4.447410 5.929782 10.046083 1.559950 12 C 3.586906 2.425691 3.605241 10.451275 1.545800 13 C 4.669359 3.409357 4.386122 11.829453 1.533406 14 C 3.018777 5.376483 7.009873 10.085527 2.550037 15 C 1.298392 4.884405 6.488539 8.867628 2.553568 16 C 5.519485 4.295944 4.659783 12.928708 2.574581 17 C 5.495347 3.689004 4.700557 12.221037 2.546864 18 C 1.376529 5.987981 7.756058 6.861727 4.435741 19 C 6.848953 5.214973 5.202575 14.223780 3.864204 20 C 6.830070 4.713902 5.236740 13.572968 3.841964 21 C 6.059062 2.196953 1.323571 12.313725 3.594822 22 C 2.313956 6.459975 7.932489 7.769755 4.805021 23 C 7.391135 5.364096 5.450263 14.493681 4.329297 24 C 2.453196 6.714572 8.615610 5.392295 5.549426 25 C 6.402948 1.322769 1.352565 11.777635 4.116793 26 C 3.743545 7.843937 9.629509 4.830628 6.819663 27 C 2.828231 6.591281 8.674534 4.831245 5.636055 28 C 4.877457 8.717825 10.571971 3.509213 7.924380 29 C 4.213327 7.605098 9.706355 3.509482 6.927458 30 C 5.069919 8.614971 10.611554 2.590980 7.975952 31 C 6.464215 9.753178 11.756930 1.162659 9.295147 32 H 3.327774 4.959249 6.082553 10.933731 2.142270 33 H 2.972889 2.730925 4.162129 9.479801 2.159789 34 H 4.067491 3.300840 3.916569 11.131325 2.193584 35 H 2.788850 5.287300 7.161558 9.302583 2.828771 36 H 4.057137 5.499129 6.959139 11.051096 2.764466 37 H 3.250615 6.381099 7.969264 10.119968 3.498861 38 H 3.788682 1.921180 4.050942 9.738475 1.932031 39 H 5.268542 3.538233 4.939754 11.520011 2.709102 40 H 7.580945 6.051502 5.757668 15.062919 4.726879 41 H 7.571713 5.289686 5.822841 13.981952 4.712020 42 H 6.410142 3.226026 2.152633 12.918064 4.004053 43 H 3.358003 7.318856 8.674690 7.741332 5.824194 44 H 7.105718 2.102383 2.149514 11.943292 4.950603 45 H 4.108442 8.208642 9.829433 5.631447 7.095638 46 H 2.446327 5.907358 8.069127 5.650481 4.877379 47 H 5.844270 9.638233 11.411343 3.492060 8.893965 48 H 4.841981 7.788856 9.953299 3.492753 7.268647 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901733 3.066687 0.000000 15 C 1.504672 2.906089 3.870913 2.485992 0.000000 16 C 3.155125 3.098673 1.395172 3.813626 4.486528 17 C 3.570320 3.635427 1.396258 3.628595 4.915798 18 C 3.672370 4.449719 5.905513 4.275585 2.218702 19 C 4.435460 4.400197 2.450309 4.832923 5.824534 20 C 4.744224 4.800177 2.441080 4.681961 6.168687 21 C 4.896072 2.530906 3.609255 6.110984 5.431312 22 C 3.910869 4.571912 6.187057 4.756868 2.436331 23 C 5.069544 5.082687 2.795985 5.174694 6.525999 24 C 4.938420 5.578764 7.044886 5.326009 3.582463 25 C 5.634045 3.474952 4.213437 6.560413 6.142878 26 C 6.168991 6.680534 8.326503 6.619046 4.728366 27 C 5.218578 5.877587 7.077750 5.347099 4.120558 28 C 7.360382 7.819733 9.434153 7.689213 5.975578 29 C 6.580938 7.143316 8.347577 6.620834 5.505691 30 C 7.542185 8.027119 9.448562 7.694590 6.305291 31 C 8.916337 9.352404 10.749038 8.998933 7.715450 32 H 1.094343 2.812475 2.633321 2.149631 2.107390 33 H 2.798787 1.093064 3.463434 4.149370 2.579336 34 H 2.762723 1.089948 2.829995 4.230684 3.124372 35 H 2.165248 4.184880 3.537972 1.091002 2.743760 36 H 2.170609 4.234978 2.692164 1.092994 3.440908 37 H 2.162976 4.699318 4.008230 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781439 3.745973 39 H 3.761866 3.869270 2.130343 3.645682 4.943537 40 H 5.145143 5.084880 3.426299 5.607629 6.464629 41 H 5.628966 5.707776 3.426356 5.390955 7.026908 42 H 5.086320 2.870353 3.919108 6.387116 5.615758 43 H 4.944826 5.449435 7.188719 5.797002 3.496176 44 H 6.481072 4.457951 5.010552 7.275149 6.979254 45 H 6.356979 6.822716 8.582467 6.942772 4.859622 46 H 4.565031 5.317189 6.248010 4.563424 3.713110 47 H 8.300168 8.702779 10.410590 8.673581 6.872191 48 H 7.043779 7.601186 8.608186 6.936151 6.136446 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640075 6.814343 0.000000 19 C 1.384615 2.782718 7.998659 0.000000 20 C 2.758201 1.391168 8.149101 2.424687 0.000000 21 C 3.744980 4.286244 6.826262 4.501576 4.967785 22 C 6.654358 7.289143 1.372954 8.007437 8.555818 23 C 2.367543 2.385241 8.645041 1.386527 1.385664 24 C 7.917020 7.797099 1.469654 9.266932 9.165015 25 C 4.877265 4.314795 7.252504 5.542620 5.040540 26 C 9.117318 9.143933 2.509723 10.483676 10.510552 27 C 8.133369 7.594744 2.481071 9.430565 8.962060 28 C 10.316485 10.141560 3.778463 11.674484 11.520287 29 C 9.454386 8.763499 3.760529 10.734608 10.120398 30 C 10.473063 9.976405 4.270775 11.793934 11.348620 31 C 11.819619 11.195286 5.699077 13.125790 12.557428 32 H 2.736672 3.856066 4.305599 3.967521 4.822779 33 H 4.135604 4.487383 3.628592 5.466148 5.742832 34 H 2.891524 4.123833 4.787046 4.167586 5.117539 35 H 4.548233 3.839418 4.089528 5.566488 4.988537 36 H 3.347299 3.002398 5.342227 4.128859 3.842422 37 H 4.527552 4.630488 4.294501 5.489183 5.574011 38 H 4.015340 2.893808 4.928732 5.069051 4.213439 39 H 3.351904 1.084164 6.606278 3.866821 2.148143 40 H 2.152417 3.866103 8.650476 1.083440 3.410881 41 H 3.842238 2.165457 8.917651 3.400447 1.084121 42 H 3.676438 4.781582 7.099501 4.361393 5.342859 43 H 7.572921 8.328529 2.219766 8.915300 9.581926 44 H 5.763138 4.862633 7.956949 6.323490 5.493192 45 H 9.229530 9.525928 2.744187 10.600642 10.868668 46 H 7.383880 6.649280 2.668699 8.633454 8.001645 47 H 11.240641 11.165012 4.653937 12.608534 12.543511 48 H 9.803639 8.856450 4.628106 11.027573 10.178052 21 22 23 24 25 21 C 0.000000 22 C 6.865973 0.000000 23 C 5.039462 8.844952 0.000000 24 C 7.828954 2.537100 9.800627 0.000000 25 C 2.089243 7.654432 5.589853 7.956693 0.000000 26 C 8.833071 3.023298 11.093473 1.402923 9.031415 27 C 8.045724 3.775601 9.771810 1.402355 7.827300 28 C 9.883693 4.406701 12.200161 2.424385 9.869814 29 C 9.184042 4.956927 11.006439 2.425259 8.776256 30 C 10.047631 5.215313 12.165917 2.801316 9.757575 31 C 11.279547 6.619987 13.437204 4.229636 10.841150 32 H 4.931869 4.210355 4.841035 5.685566 6.023747 33 H 3.201144 3.814260 6.125417 4.662311 3.870493 34 H 2.644258 4.596321 5.107551 6.056669 4.134341 35 H 6.394956 4.866505 5.723473 4.890047 6.515557 36 H 6.130153 5.780536 4.312268 6.390243 6.560700 37 H 6.992254 4.638541 5.929348 5.349413 7.579653 38 H 3.676304 5.656490 5.115917 5.626742 3.139002 39 H 4.673880 7.271895 3.372240 7.419847 4.259043 40 H 5.013015 8.508872 2.162161 9.982398 6.291569 41 H 5.752844 9.428325 2.144633 9.837041 5.505679 42 H 1.081205 6.933262 5.137442 8.216886 3.149026 43 H 7.602640 1.080620 9.816343 2.947144 8.460851 44 H 3.135009 8.473727 6.176467 8.520912 1.081465 45 H 8.945455 2.725237 11.329853 2.165019 9.368987 46 H 7.481081 4.041486 8.875993 2.146418 7.163370 47 H 10.712466 5.065777 13.185263 3.407462 10.756790 48 H 9.543641 5.899328 11.167048 3.408624 8.917699 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136971 8.074133 7.515918 8.388942 33 H 5.702737 5.023834 6.817034 6.258203 7.061698 34 H 7.053632 6.554309 8.282835 7.860777 8.644838 35 H 6.244507 4.653947 7.180338 5.843060 7.012811 36 H 7.699226 6.337791 8.754303 7.578901 8.706223 37 H 6.537069 5.503413 7.625887 6.756806 7.725940 38 H 6.923150 5.325892 7.787049 6.401754 7.563831 39 H 8.796056 7.039211 9.685851 8.115588 9.387392 40 H 11.140783 10.253462 12.380312 11.584951 12.588988 41 H 11.208849 9.502345 12.145389 10.582888 11.865023 42 H 9.154310 8.590464 10.284686 9.784533 10.576829 43 H 2.914564 4.322617 4.251006 5.322141 5.296580 44 H 9.593328 8.244571 10.320324 9.074076 10.085463 45 H 1.084897 3.404083 2.129726 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146234 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788795 0.000000 33 H 8.381938 3.255965 0.000000 34 H 10.008992 2.600700 1.779371 0.000000 35 H 8.253066 3.058782 4.262083 4.741860 0.000000 36 H 9.983820 2.497252 4.715034 4.522369 1.776206 37 H 9.032244 2.474151 4.856137 4.871245 1.774243 38 H 8.734565 4.031691 2.595468 3.460912 3.485375 39 H 10.537626 4.316160 4.524806 4.583235 3.536808 40 H 13.947514 4.492452 6.144165 4.647956 6.436786 41 H 13.010790 5.802718 6.595950 6.117771 5.550468 42 H 11.854616 4.892621 3.584330 2.543419 6.828024 43 H 6.630582 5.142603 4.653982 5.377113 5.922948 44 H 11.073224 6.955244 4.764856 5.186556 7.110676 45 H 4.579425 6.841237 5.857546 7.035056 6.727596 46 H 4.595303 5.568496 4.590000 6.084857 3.764457 47 H 2.674648 8.952500 7.679103 9.101267 8.210231 48 H 2.674653 8.044136 6.782424 8.410752 6.042608 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982819 4.816676 0.000000 39 H 3.161967 4.703485 2.407632 0.000000 40 H 4.931742 6.133632 6.047650 4.950171 0.000000 41 H 4.514283 6.281912 4.762548 2.499037 4.299195 42 H 6.394133 7.165873 4.506811 5.344465 4.652654 43 H 6.815833 5.598862 6.651094 8.332559 9.348722 44 H 7.244153 8.325830 3.662556 4.640795 7.107308 45 H 8.026539 6.781258 7.418384 9.290150 11.169114 46 H 5.485016 4.852829 4.466729 6.038812 9.507847 47 H 9.749719 8.557205 8.798580 10.735920 13.276555 48 H 7.810282 7.145210 6.522331 8.103555 11.935174 41 42 43 44 45 41 H 0.000000 42 H 6.217625 0.000000 43 H 10.473564 7.597285 0.000000 44 H 5.767598 4.166306 9.282443 0.000000 45 H 11.639690 9.144872 2.246494 10.012326 0.000000 46 H 8.494041 8.085585 4.795915 7.557393 4.296970 47 H 13.190966 11.066812 4.697760 11.212824 2.451856 48 H 10.535514 10.230264 6.345086 9.101543 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760230 0.0623328 0.0596375 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4226555392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1615 1001. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2057 106. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000459 -0.000002848 -0.000001808 2 9 0.000000337 -0.000002252 -0.000000642 3 9 -0.000000017 0.000001172 -0.000000155 4 8 -0.000000245 0.000001372 0.000000645 5 7 -0.000000097 -0.000001064 0.000002701 6 7 0.000000028 -0.000000210 -0.000001324 7 7 -0.000000173 0.000000285 0.000003508 8 7 -0.000000196 -0.000001204 0.000005031 9 7 -0.000000252 0.000002465 -0.000000072 10 6 -0.000000010 0.000000168 -0.000000022 11 6 0.000000197 -0.000000505 -0.000001577 12 6 0.000000097 -0.000001300 0.000001265 13 6 0.000000005 0.000000304 0.000000099 14 6 0.000000037 0.000001051 -0.000002642 15 6 0.000000221 -0.000000969 -0.000001630 16 6 0.000000128 -0.000000772 -0.000000512 17 6 -0.000000276 0.000001758 0.000000284 18 6 0.000000182 -0.000001002 -0.000001373 19 6 0.000000127 -0.000000588 -0.000000396 20 6 -0.000000131 0.000002104 0.000000267 21 6 -0.000000035 -0.000001677 0.000003497 22 6 0.000000449 -0.000002591 -0.000001682 23 6 -0.000000317 0.000000849 -0.000000168 24 6 0.000000159 -0.000000271 -0.000001117 25 6 -0.000000270 0.000000125 0.000004661 26 6 0.000000179 -0.000001157 -0.000001120 27 6 -0.000000119 0.000001213 -0.000000640 28 6 0.000000170 -0.000000379 -0.000000965 29 6 -0.000000221 0.000001953 -0.000000443 30 6 -0.000000116 0.000001129 -0.000000552 31 6 -0.000000261 0.000001865 -0.000000190 32 1 0.000000239 -0.000001277 -0.000001975 33 1 0.000000097 -0.000001417 0.000001323 34 1 0.000000240 -0.000002367 0.000000791 35 1 -0.000000106 0.000001917 -0.000002239 36 1 -0.000000013 0.000001430 -0.000002693 37 1 0.000000143 0.000000672 -0.000003794 38 1 -0.000000261 0.000001346 0.000001682 39 1 -0.000000362 0.000002678 0.000000623 40 1 0.000000205 -0.000001487 -0.000000769 41 1 -0.000000427 0.000003193 0.000000517 42 1 0.000000190 -0.000002932 0.000003098 43 1 0.000000555 -0.000003454 -0.000001870 44 1 -0.000000451 0.000001045 0.000005619 45 1 0.000000257 -0.000002328 -0.000001496 46 1 -0.000000183 0.000001860 -0.000000625 47 1 0.000000193 -0.000001049 -0.000001016 48 1 -0.000000354 0.000003144 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005619 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 0.000000162 RMS 0.000000043 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 29 124 DE= -8.50D-11 DEPred=-8.03D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00031 0.00201 0.00307 0.00344 0.00460 Eigenvalues --- 0.00570 0.01006 0.01254 0.01445 0.01527 Eigenvalues --- 0.01819 0.01936 0.01972 0.02065 0.02075 Eigenvalues --- 0.02137 0.02151 0.02165 0.02170 0.02202 Eigenvalues --- 0.02205 0.02214 0.02222 0.02240 0.02251 Eigenvalues --- 0.02264 0.02269 0.02278 0.02303 0.02494 Eigenvalues --- 0.02524 0.02824 0.02953 0.03868 0.04596 Eigenvalues --- 0.04794 0.04951 0.05508 0.05608 0.05694 Eigenvalues --- 0.05793 0.05894 0.06225 0.06859 0.07316 Eigenvalues --- 0.07469 0.08235 0.09175 0.09263 0.12206 Eigenvalues --- 0.13293 0.14158 0.14933 0.15838 0.15988 Eigenvalues --- 0.16002 0.16005 0.16014 0.16021 0.16042 Eigenvalues --- 0.16048 0.16110 0.16540 0.16778 0.17182 Eigenvalues --- 0.17944 0.18584 0.20073 0.20704 0.21835 Eigenvalues --- 0.22494 0.22689 0.23252 0.23667 0.24179 Eigenvalues --- 0.24320 0.24453 0.24933 0.25004 0.25059 Eigenvalues --- 0.25229 0.25897 0.26086 0.26841 0.27325 Eigenvalues --- 0.27774 0.28400 0.29238 0.30410 0.31152 Eigenvalues --- 0.32054 0.32670 0.33438 0.34457 0.34505 Eigenvalues --- 0.34567 0.34636 0.34788 0.35071 0.35225 Eigenvalues --- 0.35405 0.35417 0.35477 0.35522 0.35584 Eigenvalues --- 0.35606 0.35704 0.35900 0.36137 0.36197 Eigenvalues --- 0.37246 0.41386 0.42270 0.42638 0.42979 Eigenvalues --- 0.43250 0.43909 0.45361 0.45872 0.46311 Eigenvalues --- 0.46683 0.46901 0.47694 0.47719 0.48104 Eigenvalues --- 0.48766 0.48903 0.49698 0.52141 0.53242 Eigenvalues --- 0.53678 0.56046 0.56871 0.57660 0.61027 Eigenvalues --- 0.62646 0.65743 1.27202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.63867222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13746 0.86254 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 -0.00000 0.00000 3.30140 R2 3.23241 0.00000 -0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 -0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 -0.00000 0.00000 -0.00000 2.55028 R8 2.73656 0.00000 -0.00000 0.00000 -0.00000 2.73656 R9 2.53381 0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 0.00000 2.45361 R11 2.60126 0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 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 0.00000 -0.00000 2.63649 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 2.06552 0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 0.00000 -0.00000 0.00000 -0.00000 2.61654 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 2.62016 0.00000 -0.00000 0.00000 0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 R36 2.61853 0.00000 0.00000 0.00000 0.00000 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 2.04207 0.00000 -0.00000 0.00000 -0.00000 2.04207 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65007 -0.00000 -0.00000 0.00000 -0.00000 2.65007 R42 2.04367 0.00000 -0.00000 0.00000 -0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69913 -0.00000 0.00000 -0.00000 -0.00000 2.69913 A1 1.56373 -0.00000 -0.00000 0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 0.00000 -0.00000 0.00000 1.86931 A3 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A4 1.91096 0.00000 -0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 -0.00000 -0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 -0.00000 -0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 0.00000 0.00000 0.00000 1.79351 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 1.90864 -0.00000 -0.00000 0.00000 0.00000 1.90864 A14 1.92468 0.00000 -0.00000 0.00000 0.00000 1.92468 A15 1.94170 0.00000 -0.00000 0.00000 0.00000 1.94170 A16 1.96967 -0.00000 -0.00000 0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 -0.00000 0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 -0.00000 0.00000 0.00000 0.00000 1.90047 A20 1.87278 0.00000 0.00000 -0.00000 0.00000 1.87278 A21 1.94431 0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89321 0.00000 -0.00000 0.00000 -0.00000 1.89321 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 -0.00000 0.00000 -0.00000 -0.00000 1.89622 A25 1.94583 -0.00000 0.00000 0.00000 0.00000 1.94583 A26 1.90580 0.00000 -0.00000 0.00000 0.00000 1.90580 A27 2.14683 0.00000 -0.00000 0.00000 0.00000 2.14683 A28 2.10647 -0.00000 0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 -0.00000 -0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 -0.00000 0.00000 -0.00000 0.00000 1.92527 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92005 -0.00000 -0.00000 -0.00000 -0.00000 1.92005 A33 1.89954 0.00000 0.00000 -0.00000 0.00000 1.89954 A34 1.89642 0.00000 -0.00000 0.00000 -0.00000 1.89642 A35 1.89118 0.00000 0.00000 -0.00000 0.00000 1.89118 A36 1.98258 0.00000 -0.00000 0.00000 -0.00000 1.98258 A37 2.10891 0.00000 0.00000 -0.00000 0.00000 2.10891 A38 2.19141 -0.00000 -0.00000 0.00000 -0.00000 2.19141 A39 2.08243 -0.00000 -0.00000 0.00000 -0.00000 2.08243 A40 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 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 2.05652 -0.00000 0.00000 -0.00000 0.00000 2.05652 A44 2.09267 -0.00000 -0.00000 -0.00000 -0.00000 2.09267 A45 2.00047 0.00000 0.00000 -0.00000 0.00000 2.00047 A46 2.07748 0.00000 0.00000 -0.00000 0.00000 2.07748 A47 2.20524 -0.00000 -0.00000 0.00000 -0.00000 2.20524 A48 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A50 2.12402 -0.00000 -0.00000 -0.00000 -0.00000 2.12402 A51 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 A52 2.12154 0.00000 0.00000 0.00000 0.00000 2.12154 A53 2.09510 -0.00000 -0.00000 -0.00000 -0.00000 2.09510 A54 1.92684 0.00000 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2.11038 A73 2.07364 0.00000 0.00000 -0.00000 0.00000 2.07364 A74 2.09917 0.00000 -0.00000 0.00000 -0.00000 2.09917 A75 2.09104 -0.00000 -0.00000 0.00000 -0.00000 2.09104 A76 2.09886 0.00000 0.00000 -0.00000 0.00000 2.09886 A77 2.09329 -0.00000 -0.00000 0.00000 -0.00000 2.09329 A78 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A79 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A80 2.09297 -0.00000 -0.00000 0.00000 -0.00000 2.09297 A81 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A82 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A83 2.09588 0.00000 -0.00000 0.00000 0.00000 2.09588 A84 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 A85 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00703 0.00000 0.00000 -0.00000 0.00000 0.00703 D2 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D3 -0.00388 -0.00000 -0.00000 0.00000 0.00000 -0.00388 D4 3.14061 0.00000 0.00001 0.00000 0.00001 3.14061 D5 -2.81044 0.00000 0.00000 -0.00000 -0.00000 -2.81044 D6 -0.73040 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 -0.00000 0.00000 3.14041 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 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 0.000295 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.836610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701797 2.561312 2 9 0 -3.564245 -1.135644 1.728431 3 9 0 -6.998808 -1.092795 -1.443545 4 8 0 -0.864751 0.296264 -1.249968 5 7 0 -2.135505 2.031954 0.742228 6 7 0 1.550921 -1.020047 0.227145 7 7 0 -1.833449 2.739973 -0.366268 8 7 0 -3.515226 3.729888 0.759048 9 7 0 8.659180 0.912006 -1.677943 10 6 0 -1.554879 -0.207061 -0.135189 11 6 0 -0.884132 -1.560270 0.255157 12 6 0 -1.433961 0.798778 1.032356 13 6 0 -3.029926 -0.450652 -0.476126 14 6 0 -0.801613 -2.504717 -0.945164 15 6 0 0.479663 -1.381935 0.865319 16 6 0 -3.962320 -0.898751 0.460012 17 6 0 -3.507819 -0.232462 -1.769782 18 6 0 2.650894 -0.965768 1.052945 19 6 0 -5.297011 -1.122069 0.166945 20 6 0 -4.838947 -0.442700 -2.115103 21 6 0 -3.139733 2.632612 1.396882 22 6 0 2.402109 -1.304640 2.359954 23 6 0 -5.712468 -0.884494 -1.134366 24 6 0 3.947691 -0.566702 0.488192 25 6 0 -2.690720 3.745941 -0.313036 26 6 0 5.110916 -0.519188 1.271035 27 6 0 4.033274 -0.222357 -0.868533 28 6 0 6.322939 -0.139944 0.719963 29 6 0 5.240440 0.158411 -1.431416 30 6 0 6.394701 0.201833 -0.638250 31 6 0 7.643011 0.593345 -1.211434 32 1 0 -1.525470 -2.012170 1.018084 33 1 0 -0.376768 1.029770 1.186548 34 1 0 -1.850118 0.392419 1.954133 35 1 0 -0.146598 -2.087151 -1.711245 36 1 0 -1.792586 -2.665241 -1.377415 37 1 0 -0.401461 -3.472666 -0.632668 38 1 0 -1.066347 1.250156 -1.305914 39 1 0 -2.801652 0.105012 -2.520017 40 1 0 -5.984066 -1.468819 0.929547 41 1 0 -5.197508 -0.270204 -3.123566 42 1 0 -3.552439 2.246653 2.318682 43 1 0 3.084733 -1.344392 3.196724 44 1 0 -2.712089 4.513920 -1.074167 45 1 0 5.076426 -0.781603 2.323152 46 1 0 3.134874 -0.257805 -1.474210 47 1 0 7.216262 -0.107082 1.334353 48 1 0 5.295609 0.423005 -2.482047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430784 0.000000 3 F 8.744290 4.675412 0.000000 4 O 4.596451 4.267141 6.292345 0.000000 5 N 5.057607 3.612142 6.180079 2.931941 0.000000 6 N 2.560016 5.332181 8.711737 3.122500 4.813497 7 N 5.914153 4.733268 6.521623 2.773268 1.349552 8 N 7.137813 4.961402 6.343897 4.780266 2.187897 9 N 9.346089 12.853342 15.787551 9.553406 11.119206 10 C 3.849734 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087693 6.363441 2.390083 3.835002 12 C 3.655511 2.960510 6.377747 2.405311 1.448123 13 C 5.008347 2.369553 4.135248 2.417581 2.906494 14 C 3.917821 4.081006 6.375510 2.818224 5.020751 15 C 1.747025 4.142320 7.832112 3.016328 4.302196 16 C 5.222229 1.350359 3.589072 3.734571 3.464957 17 C 6.249096 3.613366 3.610208 2.745099 3.649797 18 C 2.535378 6.254046 9.968216 4.388153 5.656190 19 C 6.530108 2.332573 2.343213 4.864590 4.502658 20 C 7.395734 4.108258 2.353425 4.133856 4.647241 21 C 5.939483 3.806559 6.069525 4.199986 1.340835 22 C 1.710515 6.002064 10.143408 5.125116 5.860020 23 C 7.489785 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634859 11.128082 5.188980 6.619880 25 C 7.055651 5.362883 6.576552 4.014010 2.087965 26 C 4.698511 8.709056 12.423501 6.536743 7.700557 27 C 4.972799 8.080880 11.081297 4.940153 6.762418 28 C 6.072993 9.988235 13.529879 7.465507 8.732863 29 C 6.289768 9.443606 12.303042 6.109442 7.914509 30 C 6.761451 10.323305 13.480008 7.285791 8.832863 31 C 8.185782 11.714726 14.740414 8.513034 10.075006 32 H 2.767353 2.330128 6.071432 3.302950 4.099168 33 H 3.259191 3.891358 7.434654 2.590901 2.072425 34 H 3.393816 2.307412 6.345004 3.353573 2.058697 35 H 4.382711 4.941361 6.929154 2.531637 5.190597 36 H 4.786380 3.889051 5.438907 3.106063 5.164699 37 H 3.829445 4.586901 7.060190 3.847145 5.932797 38 H 5.193328 4.597693 6.379847 0.976566 2.439096 39 H 6.457766 4.491112 4.495514 2.324045 3.846959 40 H 6.933416 2.569971 2.608191 5.837224 5.205951 41 H 8.351463 5.192149 2.596884 4.754371 5.442441 42 H 5.845084 3.433434 6.097846 4.874725 2.130494 43 H 2.445364 6.812369 11.102846 6.169542 6.683946 44 H 7.990109 6.363827 7.067365 4.607840 3.129200 45 H 4.429053 8.668347 12.652910 7.016165 7.901099 46 H 4.904636 7.477012 10.168070 4.044042 6.158935 47 H 6.771538 10.836632 14.517457 8.493773 9.611536 48 H 7.113904 9.932498 12.430962 6.283639 8.258699 6 7 8 9 10 6 N 0.000000 7 N 5.093511 0.000000 8 N 6.964959 2.252696 0.000000 9 N 7.608518 10.731134 12.731675 0.000000 10 C 3.230825 2.969177 4.488005 10.390352 0.000000 11 C 2.494415 4.447411 5.929783 10.046085 1.559950 12 C 3.586922 2.425691 3.605241 10.451318 1.545800 13 C 4.669363 3.409357 4.386124 11.829472 1.533406 14 C 3.018769 5.376484 7.009874 10.085513 2.550037 15 C 1.298392 4.884406 6.488541 8.867629 2.553567 16 C 5.519490 4.295944 4.659787 12.928726 2.574581 17 C 5.495349 3.689002 4.700559 12.221052 2.546863 18 C 1.376529 5.987989 7.756068 6.861727 4.435744 19 C 6.848956 5.214973 5.202579 14.223795 3.864204 20 C 6.830071 4.713900 5.236743 13.572980 3.841964 21 C 6.059080 2.196953 1.323571 12.313789 3.594823 22 C 2.313956 6.459965 7.932479 7.769754 4.805016 23 C 7.391137 5.364095 5.450267 14.493694 4.329297 24 C 2.453197 6.714595 8.615636 5.392295 5.549435 25 C 6.402965 1.322769 1.352565 11.777708 4.116794 26 C 3.743546 7.843921 9.629491 4.830628 6.819657 27 C 2.828232 6.591367 8.674625 4.831245 5.636088 28 C 4.877459 8.717826 10.571973 3.509213 7.924381 29 C 4.213329 7.605190 9.706455 3.509482 6.927492 30 C 5.069921 8.615021 10.611610 2.590980 7.975969 31 C 6.464217 9.753236 11.756996 1.162659 9.295167 32 H 3.327773 4.959248 6.082553 10.933731 2.142270 33 H 2.972910 2.730925 4.162128 9.479850 2.159789 34 H 4.067507 3.300840 3.916569 11.131366 2.193584 35 H 2.788842 5.287301 7.161560 9.302569 2.828771 36 H 4.057131 5.499130 6.959141 11.051083 2.764466 37 H 3.250601 6.381100 7.969265 10.119939 3.498861 38 H 3.788692 1.921181 4.050944 9.738513 1.932031 39 H 5.268543 3.538230 4.939755 11.520026 2.709102 40 H 7.580949 6.051503 5.757673 15.062934 4.726879 41 H 7.571712 5.289684 5.822844 13.981962 4.712020 42 H 6.410159 3.226026 2.152633 12.918124 4.004053 43 H 3.358003 7.318843 8.674678 7.741330 5.824188 44 H 7.105734 2.102383 2.149514 11.943371 4.950603 45 H 4.108442 8.208585 9.829367 5.631448 7.095615 46 H 2.446329 5.907491 8.069260 5.650480 4.877431 47 H 5.844271 9.638211 11.411317 3.492060 8.893957 48 H 4.841983 7.788988 9.953441 3.492752 7.268694 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066685 0.000000 15 C 1.504672 2.906091 3.870914 2.485992 0.000000 16 C 3.155125 3.098674 1.395172 3.813622 4.486530 17 C 3.570321 3.635426 1.396258 3.628594 4.915797 18 C 3.672370 4.449728 5.905515 4.275582 2.218702 19 C 4.435459 4.400198 2.450309 4.832919 5.824535 20 C 4.744224 4.800177 2.441080 4.681959 6.168686 21 C 4.896073 2.530906 3.609257 6.110985 5.431314 22 C 3.910869 4.571906 6.187055 4.756872 2.436331 23 C 5.069544 5.082687 2.795985 5.174691 6.526000 24 C 4.938420 5.578784 7.044892 5.326002 3.582464 25 C 5.634046 3.474952 4.213437 6.560415 6.142879 26 C 6.168992 6.680525 8.326498 6.619053 4.728366 27 C 5.218580 5.877649 7.077775 5.347072 4.120560 28 C 7.360383 7.819737 9.434153 7.689215 5.975579 29 C 6.580940 7.143380 8.347604 6.620808 5.505693 30 C 7.542187 8.027155 9.448576 7.694578 6.305292 31 C 8.916339 9.352444 10.749055 8.998919 7.715451 32 H 1.094343 2.812473 2.633322 2.149632 2.107390 33 H 2.798787 1.093064 3.463434 4.149372 2.579338 34 H 2.762723 1.089948 2.829995 4.230683 3.124376 35 H 2.165248 4.184882 3.537969 1.091002 2.743759 36 H 2.170609 4.234977 2.692162 1.092994 3.440907 37 H 2.162975 4.699318 4.008229 1.093024 2.718731 38 H 3.220037 2.409645 2.727074 3.781441 3.745971 39 H 3.761867 3.869269 2.130343 3.645683 4.943535 40 H 5.145142 5.084882 3.426299 5.607624 6.464632 41 H 5.628966 5.707775 3.426356 5.390954 7.026907 42 H 5.086320 2.870353 3.919110 6.387116 5.615760 43 H 4.944826 5.449428 7.188716 5.797006 3.496176 44 H 6.481073 4.457951 5.010553 7.275151 6.979254 45 H 6.356979 6.822676 8.582449 6.942792 4.859620 46 H 4.565034 5.317282 6.248049 4.563379 3.713113 47 H 8.300169 8.702767 10.410583 8.673591 6.872191 48 H 7.043782 7.601272 8.608224 6.936114 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640079 6.814343 0.000000 19 C 1.384615 2.782718 7.998663 0.000000 20 C 2.758201 1.391168 8.149101 2.424687 0.000000 21 C 3.744983 4.286245 6.826272 4.501580 4.967788 22 C 6.654359 7.289139 1.372954 8.007439 8.555816 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917027 7.797102 1.469654 9.266938 9.165017 25 C 4.877267 4.314795 7.252513 5.542622 5.040540 26 C 9.117315 9.143926 2.509723 10.483674 10.510545 27 C 8.133392 7.594764 2.481071 9.430584 8.962076 28 C 10.316487 10.141558 3.778462 11.674486 11.520285 29 C 9.454411 8.763522 3.760529 10.734629 10.120416 30 C 10.473077 9.976416 4.270775 11.793946 11.348628 31 C 11.819635 11.195299 5.699077 13.125804 12.557439 32 H 2.736674 3.856069 4.305599 3.967522 4.822782 33 H 4.135605 4.487382 3.628603 5.466149 5.742831 34 H 2.891525 4.123832 4.787057 4.167587 5.117539 35 H 4.548229 3.839415 4.089524 5.566482 4.988533 36 H 3.347293 3.002398 5.342225 4.128852 3.842420 37 H 4.527549 4.630487 4.294496 5.489179 5.574010 38 H 4.015339 2.893806 4.928734 5.069051 4.213438 39 H 3.351904 1.084164 6.606276 3.866821 2.148143 40 H 2.152417 3.866103 8.650480 1.083440 3.410881 41 H 3.842238 2.165457 8.917649 3.400447 1.084121 42 H 3.676442 4.781584 7.099512 4.361398 5.342862 43 H 7.572922 8.328524 2.219766 8.915302 9.581924 44 H 5.763140 4.862633 7.956957 6.323492 5.493192 45 H 9.229515 9.525909 2.744185 10.600629 10.868652 46 H 7.383914 6.649314 2.668700 8.633482 8.001672 47 H 11.240637 11.165003 4.653936 12.608530 12.543503 48 H 9.803672 8.856484 4.628107 11.027601 10.178080 21 22 23 24 25 21 C 0.000000 22 C 6.865966 0.000000 23 C 5.039466 8.844952 0.000000 24 C 7.828979 2.537099 9.800631 0.000000 25 C 2.089243 7.654421 5.589855 7.956718 0.000000 26 C 8.833057 3.023295 11.093469 1.402923 9.031397 27 C 8.045806 3.775602 9.771826 1.402355 7.827392 28 C 9.883696 4.406698 12.200160 2.424385 9.869814 29 C 9.184130 4.956927 11.006457 2.425259 8.776357 30 C 10.047680 5.215311 12.165927 2.801316 9.757630 31 C 11.279605 6.619985 13.437216 4.229636 10.841216 32 H 4.931869 4.210356 4.841038 5.685566 6.023747 33 H 3.201143 3.814251 6.125417 4.662336 3.870492 34 H 2.644258 4.596318 5.107551 6.056690 4.134341 35 H 6.394957 4.866508 5.723468 4.890040 6.515559 36 H 6.130153 5.780539 4.312263 6.390237 6.560702 37 H 6.992255 4.638548 5.929345 5.349399 7.579654 38 H 3.676305 5.656480 5.115916 5.626755 3.139003 39 H 4.673881 7.271889 3.372240 7.419849 4.259042 40 H 5.013020 8.508875 2.162160 9.982405 6.291571 41 H 5.752846 9.428322 2.144633 9.837041 5.505678 42 H 1.081205 6.933255 5.137446 8.216910 3.149026 43 H 7.602629 1.080619 9.816343 2.947142 8.460837 44 H 3.135009 8.473715 6.176469 8.520936 1.081465 45 H 8.945397 2.725233 11.329840 2.165019 9.368922 46 H 7.481202 4.041488 8.876018 2.146418 7.163508 47 H 10.712445 5.065774 13.185257 3.407462 10.756764 48 H 9.543765 5.899328 11.167074 3.408624 8.917845 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806953 6.136970 8.074133 7.515917 8.388942 33 H 5.702727 5.023909 6.817038 6.258277 7.061739 34 H 7.053626 6.554365 8.282840 7.860834 8.644872 35 H 6.244515 4.653919 7.180341 5.843033 7.012799 36 H 7.699232 6.337767 8.754305 7.578877 8.706212 37 H 6.537080 5.503365 7.625890 6.756757 7.725916 38 H 6.923137 5.325950 7.787047 6.401814 7.563861 39 H 8.796047 7.039232 9.685847 8.115612 9.387402 40 H 11.140783 10.253481 12.380315 11.584971 12.589000 41 H 11.208842 9.502358 12.145385 10.582904 11.865029 42 H 9.154297 8.590541 10.284689 9.784616 10.576876 43 H 2.914560 4.322616 4.251002 5.322140 5.296577 44 H 9.593308 8.244667 10.320323 9.074183 10.085521 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788795 0.000000 33 H 8.381983 3.255963 0.000000 34 H 10.009030 2.600698 1.779371 0.000000 35 H 8.253053 3.058782 4.262087 4.741861 0.000000 36 H 9.983808 2.497252 4.715035 4.522367 1.776205 37 H 9.032217 2.474151 4.856139 4.871244 1.774243 38 H 8.734601 4.031691 2.595469 3.460912 3.485376 39 H 10.537639 4.316163 4.524805 4.583234 3.536806 40 H 13.947528 4.492454 6.144166 4.647958 6.436780 41 H 13.010799 5.802721 6.595950 6.117771 5.550463 42 H 11.854671 4.892620 3.584329 2.543418 6.828025 43 H 6.630579 5.142603 4.653970 5.377109 5.922952 44 H 11.073294 6.955244 4.764856 5.186555 7.110678 45 H 4.579425 6.841238 5.857497 7.035021 6.727615 46 H 4.595302 5.568495 4.590111 6.084938 3.764406 47 H 2.674648 8.952501 7.679088 9.101257 8.210241 48 H 2.674653 8.044135 6.782523 8.410828 6.042569 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982821 4.816677 0.000000 39 H 3.161970 4.703486 2.407630 0.000000 40 H 4.931734 6.133628 6.047649 4.950171 0.000000 41 H 4.514282 6.281911 4.762546 2.499037 4.299195 42 H 6.394131 7.165873 4.506812 5.344466 4.652660 43 H 6.815836 5.598869 6.651082 8.332552 9.348726 44 H 7.244156 8.325831 3.662557 4.640794 7.107311 45 H 8.026557 6.781293 7.418345 9.290129 11.169104 46 H 5.484977 4.852751 4.466826 6.038848 9.507874 47 H 9.749729 8.557221 8.798564 10.735910 13.276553 48 H 7.810248 7.145142 6.522419 8.103591 11.935201 41 42 43 44 45 41 H 0.000000 42 H 6.217627 0.000000 43 H 10.473560 7.597276 0.000000 44 H 5.767598 4.166306 9.282428 0.000000 45 H 11.639674 9.144816 2.246487 10.012258 0.000000 46 H 8.494064 8.085696 4.795916 7.557537 4.296970 47 H 13.190957 11.066792 4.697755 11.212795 2.451857 48 H 10.535540 10.230378 6.345085 9.101700 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760235 0.0623325 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4217892316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2077 124. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000426 -0.000002891 -0.000001940 2 9 0.000000322 -0.000002219 -0.000000758 3 9 -0.000000159 0.000001154 -0.000000191 4 8 -0.000000154 0.000001378 0.000000554 5 7 -0.000000007 -0.000001015 0.000002630 6 7 0.000000083 -0.000000186 -0.000001240 7 7 -0.000000267 0.000000255 0.000003527 8 7 -0.000000161 -0.000001081 0.000004746 9 7 -0.000000318 0.000002475 -0.000000020 10 6 -0.000000018 0.000000034 0.000000086 11 6 0.000000180 -0.000000381 -0.000001538 12 6 0.000000073 -0.000001273 0.000001171 13 6 -0.000000054 0.000000308 0.000000010 14 6 0.000000013 0.000001008 -0.000002636 15 6 0.000000232 -0.000000965 -0.000001535 16 6 0.000000194 -0.000000824 -0.000000288 17 6 -0.000000256 0.000001769 0.000000294 18 6 0.000000196 -0.000001036 -0.000001385 19 6 0.000000038 -0.000000563 -0.000000485 20 6 -0.000000258 0.000002065 0.000000269 21 6 0.000000052 -0.000001812 0.000003534 22 6 0.000000441 -0.000002547 -0.000001699 23 6 -0.000000050 0.000000902 -0.000000130 24 6 0.000000102 -0.000000313 -0.000001085 25 6 -0.000000298 0.000000130 0.000004829 26 6 0.000000229 -0.000001143 -0.000001187 27 6 -0.000000128 0.000001241 -0.000000653 28 6 0.000000090 -0.000000428 -0.000000961 29 6 -0.000000192 0.000001983 -0.000000408 30 6 -0.000000095 0.000001128 -0.000000504 31 6 -0.000000183 0.000001875 -0.000000280 32 1 0.000000255 -0.000001291 -0.000001976 33 1 0.000000090 -0.000001405 0.000001336 34 1 0.000000213 -0.000002393 0.000000838 35 1 -0.000000098 0.000001925 -0.000002254 36 1 -0.000000030 0.000001430 -0.000002697 37 1 0.000000142 0.000000669 -0.000003802 38 1 -0.000000257 0.000001402 0.000001678 39 1 -0.000000361 0.000002663 0.000000621 40 1 0.000000227 -0.000001483 -0.000000741 41 1 -0.000000409 0.000003192 0.000000523 42 1 0.000000133 -0.000002919 0.000003205 43 1 0.000000534 -0.000003457 -0.000001861 44 1 -0.000000456 0.000001010 0.000005645 45 1 0.000000327 -0.000002354 -0.000001481 46 1 -0.000000196 0.000001883 -0.000000629 47 1 0.000000189 -0.000001072 -0.000001005 48 1 -0.000000376 0.000003174 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005645 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 0.000000107 RMS 0.000000027 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 125 DE= 4.37D-11 DEPred=-2.84D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00040 0.00198 0.00249 0.00351 0.00444 Eigenvalues --- 0.00569 0.01010 0.01239 0.01441 0.01529 Eigenvalues --- 0.01819 0.01940 0.01973 0.02065 0.02075 Eigenvalues --- 0.02137 0.02146 0.02165 0.02173 0.02202 Eigenvalues --- 0.02206 0.02215 0.02226 0.02240 0.02251 Eigenvalues --- 0.02264 0.02270 0.02278 0.02304 0.02494 Eigenvalues --- 0.02525 0.02818 0.02949 0.03908 0.04705 Eigenvalues --- 0.04830 0.04955 0.05534 0.05605 0.05692 Eigenvalues --- 0.05845 0.05902 0.06294 0.06837 0.07215 Eigenvalues --- 0.07542 0.08223 0.09170 0.09288 0.12273 Eigenvalues --- 0.13291 0.13817 0.15058 0.15894 0.15986 Eigenvalues --- 0.16001 0.16006 0.16014 0.16021 0.16041 Eigenvalues --- 0.16046 0.16117 0.16597 0.16813 0.17267 Eigenvalues --- 0.18037 0.18670 0.19889 0.20675 0.21843 Eigenvalues --- 0.22482 0.22693 0.23319 0.23664 0.24242 Eigenvalues --- 0.24371 0.24500 0.24877 0.24997 0.25086 Eigenvalues --- 0.25227 0.25957 0.25996 0.26884 0.27789 Eigenvalues --- 0.28171 0.28479 0.29402 0.31097 0.31412 Eigenvalues --- 0.32123 0.32560 0.33487 0.34455 0.34509 Eigenvalues --- 0.34568 0.34666 0.34794 0.35114 0.35366 Eigenvalues --- 0.35412 0.35426 0.35493 0.35545 0.35592 Eigenvalues --- 0.35623 0.35720 0.35966 0.36153 0.36219 Eigenvalues --- 0.37232 0.41405 0.42304 0.42658 0.43051 Eigenvalues --- 0.43280 0.43740 0.45366 0.46243 0.46423 Eigenvalues --- 0.46865 0.46961 0.47700 0.47793 0.48166 Eigenvalues --- 0.48852 0.49409 0.49721 0.52347 0.53350 Eigenvalues --- 0.53644 0.56244 0.56779 0.57614 0.60971 Eigenvalues --- 0.62808 0.65660 1.27299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.25326720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56453 0.43547 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 -0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 -0.00000 0.00000 2.65394 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 0.00000 2.73656 R9 2.53381 0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 -3.14140 D115 3.14041 -0.00000 -0.00000 0.00000 0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D122 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 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 0.000113 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.722123D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701776 2.561321 2 9 0 -3.564248 -1.135645 1.728429 3 9 0 -6.998801 -1.092807 -1.443556 4 8 0 -0.864748 0.296268 -1.249962 5 7 0 -2.135514 2.031956 0.742228 6 7 0 1.550923 -1.020045 0.227148 7 7 0 -1.833456 2.739976 -0.366266 8 7 0 -3.515242 3.729885 0.759041 9 7 0 8.659184 0.911990 -1.677953 10 6 0 -1.554879 -0.207058 -0.135185 11 6 0 -0.884130 -1.560264 0.255165 12 6 0 -1.433968 0.798783 1.032360 13 6 0 -3.029924 -0.450652 -0.476126 14 6 0 -0.801610 -2.504714 -0.945154 15 6 0 0.479665 -1.381926 0.865325 16 6 0 -3.962319 -0.898753 0.460009 17 6 0 -3.507814 -0.232463 -1.769784 18 6 0 2.650896 -0.965761 1.052948 19 6 0 -5.297009 -1.122075 0.166939 20 6 0 -4.838941 -0.442706 -2.115108 21 6 0 -3.139748 2.632611 1.396877 22 6 0 2.402112 -1.304623 2.359960 23 6 0 -5.712463 -0.884501 -1.134373 24 6 0 3.947694 -0.566702 0.488191 25 6 0 -2.690731 3.745941 -0.313039 26 6 0 5.110926 -0.519218 1.271026 27 6 0 4.033270 -0.222331 -0.868527 28 6 0 6.322949 -0.139979 0.719951 29 6 0 5.240436 0.158433 -1.431412 30 6 0 6.394704 0.201824 -0.638255 31 6 0 7.643014 0.593332 -1.211442 32 1 0 -1.525468 -2.012163 1.018093 33 1 0 -0.376776 1.029778 1.186556 34 1 0 -1.850127 0.392424 1.954136 35 1 0 -0.146598 -2.087149 -1.711237 36 1 0 -1.792583 -2.665242 -1.377403 37 1 0 -0.401456 -3.472661 -0.632655 38 1 0 -1.066346 1.250160 -1.305909 39 1 0 -2.801646 0.105012 -2.520017 40 1 0 -5.984065 -1.468827 0.929539 41 1 0 -5.197500 -0.270211 -3.123572 42 1 0 -3.552456 2.246651 2.318675 43 1 0 3.084735 -1.344367 3.196730 44 1 0 -2.712099 4.513919 -1.074171 45 1 0 5.076442 -0.781657 2.323137 46 1 0 3.134864 -0.257756 -1.474198 47 1 0 7.216278 -0.107141 1.334335 48 1 0 5.295599 0.423047 -2.482038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430787 0.000000 3 F 8.744293 4.675413 0.000000 4 O 4.596446 4.267140 6.292346 0.000000 5 N 5.057603 3.612142 6.180078 2.931941 0.000000 6 N 2.560016 5.332183 8.711735 3.122499 4.813505 7 N 5.914146 4.733268 6.521623 2.773269 1.349552 8 N 7.137809 4.961401 6.343893 4.780265 2.187897 9 N 9.346088 12.853347 15.787547 9.553406 11.119222 10 C 3.849731 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363440 2.390083 3.835002 12 C 3.655506 2.960510 6.377746 2.405311 1.448123 13 C 5.008347 2.369553 4.135248 2.417581 2.906493 14 C 3.917824 4.081000 6.375505 2.818226 5.020751 15 C 1.747025 4.142322 7.832112 3.016326 4.302197 16 C 5.222231 1.350359 3.589072 3.734571 3.464957 17 C 6.249096 3.613366 3.610208 2.745100 3.649796 18 C 2.535378 6.254050 9.968216 4.388150 5.656198 19 C 6.530110 2.332573 2.343213 4.864590 4.502657 20 C 7.395735 4.108258 2.353425 4.133857 4.647240 21 C 5.939480 3.806558 6.069521 4.199986 1.340835 22 C 1.710515 6.002069 10.143410 5.125111 5.860022 23 C 7.489787 3.587972 1.339272 4.990784 4.982161 24 C 3.975909 7.634864 11.128081 5.188978 6.619892 25 C 7.055645 5.362882 6.576551 4.014010 2.087965 26 C 4.698510 8.709066 12.423504 6.536748 7.700585 27 C 4.972799 8.080879 11.081290 4.940144 6.762414 28 C 6.072993 9.988245 13.529881 7.465511 8.732891 29 C 6.289768 9.443606 12.303036 6.109435 7.914508 30 C 6.761450 10.323310 13.480006 7.285790 8.832877 31 C 8.185782 11.714731 14.740410 8.513034 10.075022 32 H 2.767354 2.330125 6.071434 3.302950 4.099166 33 H 3.259184 3.891357 7.434653 2.590901 2.072425 34 H 3.393814 2.307412 6.345003 3.353573 2.058697 35 H 4.382713 4.941356 6.929146 2.531638 5.190598 36 H 4.786382 3.889043 5.438900 3.106068 5.164698 37 H 3.829450 4.586896 7.060186 3.847147 5.932797 38 H 5.193321 4.597693 6.379848 0.976566 2.439096 39 H 6.457765 4.491111 4.495514 2.324047 3.846958 40 H 6.933419 2.569971 2.608191 5.837224 5.205950 41 H 8.351463 5.192148 2.596884 4.754372 5.442439 42 H 5.845083 3.433432 6.097840 4.874724 2.130494 43 H 2.445364 6.812374 11.102848 6.169536 6.683946 44 H 7.990103 6.363827 7.067364 4.607839 3.129200 45 H 4.429052 8.668362 12.652916 7.016174 7.901139 46 H 4.904636 7.477005 10.168059 4.044023 6.158913 47 H 6.771538 10.836645 14.517462 8.493781 9.611573 48 H 7.113904 9.932494 12.430951 6.283627 8.258688 6 7 8 9 10 6 N 0.000000 7 N 5.093517 0.000000 8 N 6.964967 2.252696 0.000000 9 N 7.608517 10.731148 12.731697 0.000000 10 C 3.230827 2.969177 4.488004 10.390355 0.000000 11 C 2.494415 4.447411 5.929782 10.046085 1.559951 12 C 3.586931 2.425691 3.605241 10.451331 1.545800 13 C 4.669364 3.409357 4.386121 11.829472 1.533406 14 C 3.018766 5.376485 7.009872 10.085508 2.550037 15 C 1.298392 4.884406 6.488542 8.867629 2.553567 16 C 5.519491 4.295945 4.659784 12.928728 2.574581 17 C 5.495348 3.689002 4.700555 12.221049 2.546864 18 C 1.376529 5.987994 7.756077 6.861727 4.435745 19 C 6.848956 5.214973 5.202576 14.223795 3.864203 20 C 6.830069 4.713900 5.236738 13.572976 3.841964 21 C 6.059089 2.196953 1.323571 12.313810 3.594822 22 C 2.313956 6.459963 7.932483 7.769753 4.805016 23 C 7.391136 5.364096 5.450263 14.493692 4.329297 24 C 2.453197 6.714604 8.615650 5.392295 5.549437 25 C 6.402972 1.322769 1.352565 11.777726 4.116794 26 C 3.743545 7.843948 9.629527 4.830628 6.819665 27 C 2.828233 6.591358 8.674619 4.831245 5.636084 28 C 4.877459 8.717852 10.572009 3.509213 7.924389 29 C 4.213329 7.605186 9.706454 3.509482 6.927489 30 C 5.069921 8.615033 10.611629 2.590980 7.975972 31 C 6.464217 9.753250 11.757017 1.162659 9.295170 32 H 3.327773 4.959248 6.082551 10.933730 2.142270 33 H 2.972921 2.730925 4.162128 9.479866 2.159789 34 H 4.067516 3.300840 3.916568 11.131380 2.193584 35 H 2.788840 5.287303 7.161559 9.302565 2.828770 36 H 4.057129 5.499132 6.959137 11.051079 2.764467 37 H 3.250596 6.381101 7.969263 10.119931 3.498861 38 H 3.788693 1.921181 4.050944 9.738517 1.932031 39 H 5.268541 3.538229 4.939751 11.520022 2.709102 40 H 7.580950 6.051503 5.757670 15.062936 4.726879 41 H 7.571710 5.289684 5.822838 13.981956 4.712020 42 H 6.410169 3.226026 2.152633 12.918147 4.004052 43 H 3.358003 7.318839 8.674679 7.741328 5.824187 44 H 7.105740 2.102383 2.149514 11.943388 4.950603 45 H 4.108440 8.208622 9.829417 5.631448 7.095628 46 H 2.446330 5.907463 8.069235 5.650480 4.877419 47 H 5.844271 9.638247 11.411365 3.492060 8.893968 48 H 4.841984 7.788972 9.953426 3.492752 7.268687 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066682 0.000000 15 C 1.504671 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098673 1.395172 3.813617 4.486531 17 C 3.570321 3.635426 1.396258 3.628592 4.915796 18 C 3.672370 4.449736 5.905516 4.275580 2.218702 19 C 4.435458 4.400197 2.450309 4.832913 5.824536 20 C 4.744224 4.800176 2.441079 4.681956 6.168686 21 C 4.896072 2.530906 3.609254 6.110983 5.431317 22 C 3.910869 4.571908 6.187056 4.756872 2.436332 23 C 5.069544 5.082687 2.795985 5.174686 6.526000 24 C 4.938420 5.578794 7.044893 5.325998 3.582464 25 C 5.634046 3.474952 4.213436 6.560414 6.142879 26 C 6.168991 6.680548 8.326504 6.619043 4.728365 27 C 5.218580 5.877647 7.077769 5.347075 4.120561 28 C 7.360382 7.819758 9.434158 7.689206 5.975578 29 C 6.580940 7.143380 8.347599 6.620810 5.505693 30 C 7.542186 8.027167 9.448577 7.694574 6.305292 31 C 8.916339 9.352457 10.749055 8.998915 7.715451 32 H 1.094343 2.812471 2.633324 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149374 2.579340 34 H 2.762723 1.089948 2.829994 4.230683 3.124380 35 H 2.165248 4.184883 3.537964 1.091002 2.743760 36 H 2.170609 4.234977 2.692159 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781443 3.745969 39 H 3.761868 3.869269 2.130343 3.645684 4.943534 40 H 5.145141 5.084881 3.426299 5.607617 6.464632 41 H 5.628966 5.707775 3.426356 5.390951 7.026906 42 H 5.086319 2.870353 3.919107 6.387113 5.615763 43 H 4.944826 5.449428 7.188717 5.797007 3.496177 44 H 6.481073 4.457951 5.010552 7.275151 6.979254 45 H 6.356977 6.822707 8.582459 6.942777 4.859619 46 H 4.565034 5.317267 6.248037 4.563391 3.713113 47 H 8.300168 8.702795 10.410592 8.673578 6.872191 48 H 7.043782 7.601266 8.608215 6.936120 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640081 6.814342 0.000000 19 C 1.384615 2.782718 7.998664 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744981 4.286242 6.826282 4.501577 4.967783 22 C 6.654361 7.289138 1.372954 8.007442 8.555816 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917030 7.797100 1.469654 9.266939 9.165015 25 C 4.877266 4.314792 7.252519 5.542621 5.040538 26 C 9.117323 9.143929 2.509723 10.483680 10.510548 27 C 8.133388 7.594756 2.481071 9.430580 8.962068 28 C 10.316494 10.141560 3.778462 11.674491 11.520286 29 C 9.454408 8.763514 3.760529 10.734625 10.120408 30 C 10.473079 9.976414 4.270775 11.793947 11.348625 31 C 11.819637 11.195296 5.699077 13.125804 12.557436 32 H 2.736674 3.856072 4.305599 3.967523 4.822784 33 H 4.135604 4.487382 3.628612 5.466149 5.742831 34 H 2.891524 4.123832 4.787067 4.167586 5.117538 35 H 4.548222 3.839410 4.089523 5.566475 4.988526 36 H 3.347285 3.002398 5.342223 4.128844 3.842417 37 H 4.527545 4.630487 4.294492 5.489175 5.574008 38 H 4.015340 2.893807 4.928732 5.069052 4.213439 39 H 3.351904 1.084164 6.606273 3.866821 2.148143 40 H 2.152417 3.866103 8.650483 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400446 1.084121 42 H 3.676438 4.781579 7.099524 4.361393 5.342856 43 H 7.572925 8.328523 2.219766 8.915306 9.581923 44 H 5.763139 4.862631 7.956962 6.323491 5.493190 45 H 9.229526 9.525916 2.744184 10.600639 10.868658 46 H 7.383905 6.649300 2.668700 8.633473 8.001659 47 H 11.240647 11.165009 4.653936 12.608539 12.543507 48 H 9.803666 8.856472 4.628107 11.027594 10.178068 21 22 23 24 25 21 C 0.000000 22 C 6.865970 0.000000 23 C 5.039462 8.844953 0.000000 24 C 7.828994 2.537099 9.800630 0.000000 25 C 2.089243 7.654421 5.589853 7.956729 0.000000 26 C 8.833091 3.023295 11.093473 1.402923 9.031428 27 C 8.045803 3.775601 9.771820 1.402355 7.827384 28 C 9.883730 4.406698 12.200163 2.424385 9.869846 29 C 9.184131 4.956927 11.006450 2.425259 8.776353 30 C 10.047699 5.215311 12.165925 2.801316 9.757645 31 C 11.279625 6.619985 13.437213 4.229636 10.841234 32 H 4.931867 4.210357 4.841040 5.685565 6.023746 33 H 3.201144 3.814253 6.125417 4.662349 3.870492 34 H 2.644258 4.596324 5.107550 6.056702 4.134341 35 H 6.394956 4.866509 5.723460 4.890037 6.515559 36 H 6.130149 5.780539 4.312257 6.390234 6.560701 37 H 6.992253 4.638548 5.929341 5.349393 7.579654 38 H 3.676305 5.656475 5.115917 5.626756 3.139003 39 H 4.673877 7.271887 3.372240 7.419845 4.259039 40 H 5.013017 8.508879 2.162160 9.982407 6.291571 41 H 5.752841 9.428321 2.144633 9.837038 5.505676 42 H 1.081205 6.933263 5.137440 8.216926 3.149026 43 H 7.602632 1.080619 9.816345 2.947142 8.460834 44 H 3.135009 8.473714 6.176467 8.520946 1.081465 45 H 8.945443 2.725232 11.329847 2.165018 9.368967 46 H 7.481180 4.041488 8.876007 2.146418 7.163479 47 H 10.712490 5.065774 13.185263 3.407462 10.756807 48 H 9.543754 5.899327 11.167064 3.408624 8.917827 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136970 8.074132 7.515918 8.388942 33 H 5.702754 5.023908 6.817064 6.258280 7.061755 34 H 7.053650 6.554365 8.282863 7.860837 8.644885 35 H 6.244506 4.653923 7.180333 5.843036 7.012796 36 H 7.699223 6.337771 8.754297 7.578880 8.706209 37 H 6.537062 5.503370 7.625873 6.756760 7.725909 38 H 6.923149 5.325938 7.787058 6.401806 7.563864 39 H 8.796048 7.039222 9.685848 8.115602 9.387398 40 H 11.140790 10.253477 12.380321 11.584968 12.589002 41 H 11.208842 9.502349 12.145385 10.582894 11.865024 42 H 9.154332 8.590540 10.284724 9.784619 10.576897 43 H 2.914560 4.322616 4.251002 5.322139 5.296576 44 H 9.593338 8.244656 10.320355 9.074177 10.085536 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381999 3.255961 0.000000 34 H 10.009044 2.600696 1.779371 0.000000 35 H 8.253049 3.058782 4.262091 4.741861 0.000000 36 H 9.983804 2.497251 4.715036 4.522364 1.776206 37 H 9.032209 2.474152 4.856140 4.871244 1.774243 38 H 8.734604 4.031691 2.595468 3.460912 3.485378 39 H 10.537635 4.316165 4.524805 4.583234 3.536803 40 H 13.947529 4.492454 6.144166 4.647956 6.436773 41 H 13.010793 5.802724 6.595949 6.117770 5.550457 42 H 11.854693 4.892617 3.584330 2.543418 6.828022 43 H 6.630578 5.142605 4.653969 5.377113 5.922954 44 H 11.073311 6.955243 4.764856 5.186555 7.110678 45 H 4.579426 6.841235 5.857534 7.035053 6.727602 46 H 4.595302 5.568497 4.590095 6.084927 3.764420 47 H 2.674648 8.952499 7.679121 9.101286 8.210230 48 H 2.674653 8.044136 6.782518 8.410825 6.042576 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982826 4.816678 0.000000 39 H 3.161974 4.703487 2.407631 0.000000 40 H 4.931724 6.133622 6.047650 4.950171 0.000000 41 H 4.514281 6.281910 4.762547 2.499037 4.299195 42 H 6.394125 7.165870 4.506811 5.344462 4.652655 43 H 6.815838 5.598871 6.651076 8.332549 9.348731 44 H 7.244156 8.325831 3.662557 4.640791 7.107310 45 H 8.026543 6.781267 7.418363 9.290134 11.169115 46 H 5.484988 4.852770 4.466800 6.038832 9.507866 47 H 9.749717 8.557199 8.798581 10.735914 13.276562 48 H 7.810255 7.145153 6.522404 8.103578 11.935195 41 42 43 44 45 41 H 0.000000 42 H 6.217622 0.000000 43 H 10.473559 7.597282 0.000000 44 H 5.767596 4.166306 9.282424 0.000000 45 H 11.639678 9.144865 2.246487 10.012302 0.000000 46 H 8.494050 8.085678 4.795915 7.557505 4.296970 47 H 13.190959 11.066838 4.697754 11.212839 2.451857 48 H 10.535526 10.230370 6.345084 9.101679 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760236 0.0623325 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4217593931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2287 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1628 992. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000457 -0.000002921 -0.000001964 2 9 0.000000281 -0.000002239 -0.000000702 3 9 -0.000000126 0.000001157 -0.000000180 4 8 -0.000000225 0.000001321 0.000000555 5 7 -0.000000043 -0.000001031 0.000002790 6 7 0.000000144 -0.000000159 -0.000001236 7 7 -0.000000249 0.000000273 0.000003453 8 7 -0.000000108 -0.000001134 0.000004841 9 7 -0.000000345 0.000002460 -0.000000010 10 6 0.000000012 -0.000000000 0.000000093 11 6 0.000000104 -0.000000347 -0.000001531 12 6 0.000000086 -0.000001290 0.000001225 13 6 -0.000000054 0.000000333 -0.000000052 14 6 0.000000044 0.000000991 -0.000002644 15 6 0.000000216 -0.000000982 -0.000001533 16 6 0.000000095 -0.000000817 -0.000000354 17 6 -0.000000214 0.000001758 0.000000347 18 6 0.000000179 -0.000001060 -0.000001389 19 6 0.000000125 -0.000000567 -0.000000424 20 6 -0.000000274 0.000002069 0.000000269 21 6 0.000000004 -0.000001837 0.000003534 22 6 0.000000405 -0.000002538 -0.000001717 23 6 -0.000000098 0.000000903 -0.000000144 24 6 0.000000108 -0.000000317 -0.000001071 25 6 -0.000000324 0.000000210 0.000004740 26 6 0.000000159 -0.000001122 -0.000001195 27 6 -0.000000136 0.000001219 -0.000000671 28 6 0.000000062 -0.000000459 -0.000000729 29 6 -0.000000341 0.000001938 -0.000000503 30 6 -0.000000194 0.000001114 -0.000000525 31 6 0.000000067 0.000001959 -0.000000386 32 1 0.000000286 -0.000001281 -0.000001988 33 1 0.000000091 -0.000001394 0.000001337 34 1 0.000000247 -0.000002375 0.000000800 35 1 -0.000000092 0.000001927 -0.000002261 36 1 -0.000000008 0.000001435 -0.000002685 37 1 0.000000141 0.000000677 -0.000003802 38 1 -0.000000268 0.000001407 0.000001679 39 1 -0.000000344 0.000002669 0.000000606 40 1 0.000000215 -0.000001482 -0.000000755 41 1 -0.000000416 0.000003197 0.000000503 42 1 0.000000171 -0.000002899 0.000003148 43 1 0.000000509 -0.000003467 -0.000001842 44 1 -0.000000449 0.000001022 0.000005627 45 1 0.000000403 -0.000002303 -0.000001486 46 1 -0.000000168 0.000001855 -0.000000609 47 1 0.000000213 -0.000001034 -0.000000995 48 1 -0.000000347 0.000003161 -0.000000165 ------------------------------------------------------------------- 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 0.000000257 RMS 0.000000035 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 29 126 DE= 1.23D-11 DEPred=-7.72D-12 R=-1.59D+00 Trust test=-1.59D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00044 0.00202 0.00294 0.00347 0.00455 Eigenvalues --- 0.00570 0.01009 0.01252 0.01445 0.01524 Eigenvalues --- 0.01819 0.01938 0.01973 0.02067 0.02075 Eigenvalues --- 0.02137 0.02151 0.02165 0.02172 0.02202 Eigenvalues --- 0.02206 0.02214 0.02221 0.02240 0.02251 Eigenvalues --- 0.02263 0.02270 0.02278 0.02303 0.02492 Eigenvalues --- 0.02523 0.02820 0.02951 0.03895 0.04572 Eigenvalues --- 0.04857 0.04950 0.05508 0.05609 0.05698 Eigenvalues --- 0.05823 0.05905 0.06266 0.06867 0.07288 Eigenvalues --- 0.07558 0.08237 0.09237 0.09281 0.12301 Eigenvalues --- 0.13428 0.14159 0.15012 0.15855 0.15986 Eigenvalues --- 0.16003 0.16006 0.16013 0.16021 0.16040 Eigenvalues --- 0.16047 0.16112 0.16552 0.16819 0.17235 Eigenvalues --- 0.17950 0.18635 0.20197 0.20717 0.21852 Eigenvalues --- 0.22493 0.22691 0.23302 0.23664 0.24162 Eigenvalues --- 0.24349 0.24478 0.24920 0.25000 0.25031 Eigenvalues --- 0.25224 0.25952 0.26086 0.26870 0.27166 Eigenvalues --- 0.27933 0.28368 0.29383 0.31053 0.31271 Eigenvalues --- 0.32125 0.32685 0.33496 0.34458 0.34509 Eigenvalues --- 0.34568 0.34641 0.34794 0.35108 0.35386 Eigenvalues --- 0.35415 0.35419 0.35484 0.35526 0.35586 Eigenvalues --- 0.35611 0.35695 0.35975 0.36120 0.36182 Eigenvalues --- 0.37225 0.41412 0.42260 0.42597 0.42966 Eigenvalues --- 0.43235 0.43947 0.45513 0.46085 0.46387 Eigenvalues --- 0.46726 0.46889 0.47693 0.47710 0.48159 Eigenvalues --- 0.48818 0.49358 0.49568 0.52232 0.53315 Eigenvalues --- 0.53677 0.56022 0.56892 0.57646 0.61020 Eigenvalues --- 0.62826 0.65839 1.27310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.00601708D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45674 0.54326 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 0.00000 0.00000 2.53086 R5 2.65394 -0.00000 -0.00000 0.00000 -0.00000 2.65393 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 0.00000 -0.00000 0.00000 2.55028 R8 2.73656 0.00000 -0.00000 0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 -0.00000 0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 0.00000 -0.00000 2.61654 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 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A18 1.92038 0.00000 -0.00000 0.00000 -0.00000 1.92038 A19 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 0.00000 -0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89321 -0.00000 -0.00000 -0.00000 -0.00000 1.89321 A23 1.87753 -0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89622 -0.00000 -0.00000 0.00000 -0.00000 1.89622 A25 1.94583 -0.00000 -0.00000 -0.00000 -0.00000 1.94583 A26 1.90580 0.00000 -0.00000 -0.00000 -0.00000 1.90580 A27 2.14683 0.00000 0.00000 -0.00000 0.00000 2.14683 A28 2.10647 -0.00000 -0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 0.00000 -0.00000 0.00000 0.00000 2.02988 A30 1.92527 -0.00000 -0.00000 -0.00000 -0.00000 1.92527 A31 1.93063 -0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 0.00000 -0.00000 0.00000 0.00000 1.92005 A33 1.89954 0.00000 -0.00000 -0.00000 -0.00000 1.89954 A34 1.89642 -0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A36 1.98258 -0.00000 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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 0.00033 0.00000 -0.00000 0.00000 -0.00000 0.00033 D86 3.13870 0.00000 -0.00000 0.00000 -0.00000 3.13870 D87 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D88 -0.00187 -0.00000 -0.00000 -0.00000 -0.00000 -0.00188 D89 -3.11783 -0.00000 -0.00002 -0.00000 -0.00002 -3.11785 D90 0.02402 -0.00000 -0.00002 -0.00000 -0.00002 0.02400 D91 0.02270 -0.00000 -0.00002 -0.00000 -0.00002 0.02269 D92 -3.11863 -0.00000 -0.00002 -0.00000 -0.00002 -3.11865 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 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 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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3.14041 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D118 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D122 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 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=-6.282511D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701794 2.561315 2 9 0 -3.564246 -1.135644 1.728431 3 9 0 -6.998807 -1.092797 -1.443546 4 8 0 -0.864750 0.296262 -1.249967 5 7 0 -2.135505 2.031955 0.742225 6 7 0 1.550921 -1.020047 0.227146 7 7 0 -1.833449 2.739973 -0.366270 8 7 0 -3.515226 3.729889 0.759042 9 7 0 8.659179 0.912008 -1.677945 10 6 0 -1.554879 -0.207062 -0.135189 11 6 0 -0.884132 -1.560269 0.255160 12 6 0 -1.433962 0.798779 1.032356 13 6 0 -3.029925 -0.450653 -0.476126 14 6 0 -0.801613 -2.504718 -0.945160 15 6 0 0.479663 -1.381934 0.865321 16 6 0 -3.962320 -0.898751 0.460012 17 6 0 -3.507818 -0.232463 -1.769783 18 6 0 2.650894 -0.965767 1.052946 19 6 0 -5.297010 -1.122070 0.166944 20 6 0 -4.838946 -0.442702 -2.115103 21 6 0 -3.139735 2.632614 1.396878 22 6 0 2.402110 -1.304637 2.359956 23 6 0 -5.712467 -0.884495 -1.134367 24 6 0 3.947691 -0.566703 0.488192 25 6 0 -2.690719 3.745941 -0.313041 26 6 0 5.110919 -0.519202 1.271031 27 6 0 4.033271 -0.222343 -0.868529 28 6 0 6.322942 -0.139957 0.719959 29 6 0 5.240436 0.158425 -1.431413 30 6 0 6.394700 0.201833 -0.638251 31 6 0 7.643010 0.593346 -1.211435 32 1 0 -1.525470 -2.012168 1.018088 33 1 0 -0.376770 1.029771 1.186549 34 1 0 -1.850120 0.392421 1.954133 35 1 0 -0.146599 -2.087154 -1.711242 36 1 0 -1.792586 -2.665243 -1.377410 37 1 0 -0.401462 -3.472667 -0.632662 38 1 0 -1.066346 1.250155 -1.305914 39 1 0 -2.801651 0.105010 -2.520017 40 1 0 -5.984066 -1.468820 0.929546 41 1 0 -5.197507 -0.270207 -3.123567 42 1 0 -3.552441 2.246656 2.318678 43 1 0 3.084733 -1.344387 3.196726 44 1 0 -2.712087 4.513918 -1.074172 45 1 0 5.076432 -0.781629 2.323146 46 1 0 3.134868 -0.257781 -1.474203 47 1 0 7.216268 -0.107106 1.334346 48 1 0 5.295602 0.423030 -2.482041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430785 0.000000 3 F 8.744291 4.675412 0.000000 4 O 4.596450 4.267140 6.292346 0.000000 5 N 5.057608 3.612143 6.180078 2.931941 0.000000 6 N 2.560016 5.332180 8.711736 3.122499 4.813498 7 N 5.914152 4.733269 6.521623 2.773268 1.349552 8 N 7.137814 4.961403 6.343897 4.780265 2.187897 9 N 9.346089 12.853341 15.787549 9.553404 11.119204 10 C 3.849734 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087692 6.363441 2.390083 3.835002 12 C 3.655511 2.960510 6.377746 2.405311 1.448123 13 C 5.008347 2.369553 4.135248 2.417581 2.906493 14 C 3.917821 4.081004 6.375509 2.818224 5.020751 15 C 1.747025 4.142320 7.832112 3.016328 4.302196 16 C 5.222230 1.350359 3.589072 3.734571 3.464958 17 C 6.249097 3.613366 3.610208 2.745099 3.649797 18 C 2.535378 6.254046 9.968216 4.388152 5.656191 19 C 6.530108 2.332573 2.343213 4.864590 4.502658 20 C 7.395735 4.108258 2.353425 4.133856 4.647241 21 C 5.939484 3.806560 6.069525 4.199986 1.340835 22 C 1.710515 6.002065 10.143409 5.125115 5.860021 23 C 7.489786 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634860 11.128082 5.188978 6.619881 25 C 7.055651 5.362884 6.576553 4.014010 2.087965 26 C 4.698511 8.709059 12.423502 6.536745 7.700565 27 C 4.972799 8.080877 11.081294 4.940147 6.762410 28 C 6.072993 9.988237 13.529879 7.465507 8.732870 29 C 6.289768 9.443603 12.303039 6.109437 7.914501 30 C 6.761451 10.323305 13.480007 7.285789 8.832862 31 C 8.185782 11.714725 14.740412 8.513032 10.075006 32 H 2.767353 2.330126 6.071433 3.302950 4.099167 33 H 3.259190 3.891357 7.434653 2.590902 2.072425 34 H 3.393818 2.307412 6.345003 3.353574 2.058697 35 H 4.382711 4.941359 6.929153 2.531637 5.190597 36 H 4.786380 3.889048 5.438905 3.106065 5.164699 37 H 3.829446 4.586899 7.060189 3.847146 5.932797 38 H 5.193327 4.597694 6.379848 0.976566 2.439096 39 H 6.457766 4.491111 4.495514 2.324046 3.846958 40 H 6.933416 2.569971 2.608191 5.837224 5.205951 41 H 8.351463 5.192148 2.596884 4.754371 5.442440 42 H 5.845087 3.433436 6.097844 4.874725 2.130494 43 H 2.445364 6.812370 11.102847 6.169540 6.683947 44 H 7.990109 6.363828 7.067366 4.607839 3.129200 45 H 4.429053 8.668352 12.652912 7.016169 7.901114 46 H 4.904636 7.477007 10.168065 4.044031 6.158919 47 H 6.771538 10.836635 14.517459 8.493776 9.611548 48 H 7.113904 9.932494 12.430957 6.283630 8.258686 6 7 8 9 10 6 N 0.000000 7 N 5.093511 0.000000 8 N 6.964959 2.252696 0.000000 9 N 7.608518 10.731131 12.731673 0.000000 10 C 3.230825 2.969177 4.488005 10.390351 0.000000 11 C 2.494415 4.447411 5.929783 10.046085 1.559950 12 C 3.586923 2.425691 3.605241 10.451318 1.545800 13 C 4.669363 3.409357 4.386124 11.829470 1.533406 14 C 3.018769 5.376484 7.009874 10.085513 2.550037 15 C 1.298392 4.884405 6.488541 8.867629 2.553567 16 C 5.519489 4.295945 4.659788 12.928725 2.574581 17 C 5.495349 3.689002 4.700558 12.221050 2.546864 18 C 1.376529 5.987989 7.756069 6.861727 4.435744 19 C 6.848956 5.214974 5.202580 14.223793 3.864204 20 C 6.830070 4.713900 5.236742 13.572978 3.841964 21 C 6.059081 2.196953 1.323571 12.313788 3.594823 22 C 2.313956 6.459964 7.932481 7.769754 4.805017 23 C 7.391137 5.364096 5.450267 14.493692 4.329297 24 C 2.453197 6.714595 8.615637 5.392295 5.549435 25 C 6.402965 1.322769 1.352565 11.777704 4.116794 26 C 3.743545 7.843929 9.629501 4.830628 6.819660 27 C 2.828232 6.591356 8.674615 4.831245 5.636084 28 C 4.877459 8.717832 10.571981 3.509213 7.924383 29 C 4.213328 7.605180 9.706445 3.509482 6.927488 30 C 5.069921 8.615019 10.611609 2.590980 7.975968 31 C 6.464217 9.753234 11.756994 1.162659 9.295166 32 H 3.327773 4.959248 6.082553 10.933731 2.142270 33 H 2.972911 2.730925 4.162128 9.479850 2.159789 34 H 4.067509 3.300840 3.916569 11.131367 2.193584 35 H 2.788842 5.287302 7.161560 9.302570 2.828771 36 H 4.057131 5.499130 6.959140 11.051083 2.764466 37 H 3.250601 6.381100 7.969265 10.119940 3.498861 38 H 3.788691 1.921181 4.050943 9.738510 1.932031 39 H 5.268543 3.538229 4.939754 11.520024 2.709102 40 H 7.580949 6.051504 5.757674 15.062933 4.726879 41 H 7.571712 5.289684 5.822842 13.981959 4.712020 42 H 6.410161 3.226026 2.152633 12.918124 4.004053 43 H 3.358003 7.318842 8.674679 7.741329 5.824188 44 H 7.105733 2.102383 2.149514 11.943366 4.950603 45 H 4.108441 8.208599 9.829385 5.631448 7.095620 46 H 2.446329 5.907471 8.069241 5.650480 4.877424 47 H 5.844271 9.638222 11.411331 3.492060 8.893961 48 H 4.841983 7.788971 9.953423 3.492752 7.268688 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066684 0.000000 15 C 1.504672 2.906092 3.870914 2.485992 0.000000 16 C 3.155125 3.098674 1.395172 3.813621 4.486530 17 C 3.570321 3.635426 1.396258 3.628594 4.915797 18 C 3.672370 4.449730 5.905515 4.275582 2.218702 19 C 4.435459 4.400198 2.450309 4.832917 5.824535 20 C 4.744224 4.800176 2.441080 4.681959 6.168686 21 C 4.896073 2.530906 3.609256 6.110985 5.431315 22 C 3.910869 4.571907 6.187055 4.756872 2.436331 23 C 5.069544 5.082687 2.795985 5.174689 6.526000 24 C 4.938420 5.578785 7.044892 5.326002 3.582464 25 C 5.634046 3.474952 4.213438 6.560415 6.142879 26 C 6.168991 6.680532 8.326500 6.619050 4.728366 27 C 5.218580 5.877643 7.077771 5.347075 4.120560 28 C 7.360382 7.819742 9.434154 7.689213 5.975579 29 C 6.580940 7.143374 8.347600 6.620811 5.505693 30 C 7.542187 8.027155 9.448575 7.694578 6.305292 31 C 8.916339 9.352444 10.749053 8.998920 7.715451 32 H 1.094343 2.812473 2.633323 2.149632 2.107390 33 H 2.798787 1.093064 3.463434 4.149373 2.579338 34 H 2.762723 1.089948 2.829994 4.230683 3.124378 35 H 2.165248 4.184882 3.537968 1.091002 2.743760 36 H 2.170609 4.234977 2.692161 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781441 3.745971 39 H 3.761867 3.869269 2.130343 3.645684 4.943535 40 H 5.145142 5.084881 3.426299 5.607622 6.464632 41 H 5.628967 5.707775 3.426356 5.390954 7.026907 42 H 5.086321 2.870353 3.919110 6.387116 5.615761 43 H 4.944826 5.449428 7.188717 5.797006 3.496176 44 H 6.481073 4.457951 5.010554 7.275151 6.979253 45 H 6.356978 6.822688 8.582453 6.942786 4.859620 46 H 4.565034 5.317270 6.248042 4.563387 3.713113 47 H 8.300169 8.702776 10.410586 8.673587 6.872191 48 H 7.043781 7.601263 8.608218 6.936119 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640079 6.814343 0.000000 19 C 1.384615 2.782718 7.998663 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744984 4.286244 6.826274 4.501580 4.967786 22 C 6.654359 7.289139 1.372954 8.007439 8.555816 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917027 7.797101 1.469654 9.266938 9.165016 25 C 4.877268 4.314794 7.252513 5.542623 5.040540 26 C 9.117317 9.143927 2.509723 10.483676 10.510546 27 C 8.133389 7.594760 2.481071 9.430581 8.962072 28 C 10.316489 10.141558 3.778462 11.674487 11.520285 29 C 9.454408 8.763518 3.760529 10.734626 10.120412 30 C 10.473076 9.976414 4.270775 11.793945 11.348626 31 C 11.819634 11.195297 5.699077 13.125803 12.557437 32 H 2.736674 3.856070 4.305599 3.967522 4.822783 33 H 4.135604 4.487382 3.628604 5.466149 5.742831 34 H 2.891524 4.123832 4.787060 4.167586 5.117538 35 H 4.548227 3.839414 4.089524 5.566481 4.988531 36 H 3.347290 3.002398 5.342225 4.128850 3.842419 37 H 4.527548 4.630487 4.294496 5.489178 5.574010 38 H 4.015340 2.893807 4.928732 5.069051 4.213439 39 H 3.351904 1.084164 6.606275 3.866821 2.148143 40 H 2.152417 3.866103 8.650480 1.083440 3.410881 41 H 3.842238 2.165457 8.917649 3.400447 1.084121 42 H 3.676442 4.781582 7.099514 4.361398 5.342860 43 H 7.572922 8.328524 2.219766 8.915303 9.581924 44 H 5.763141 4.862633 7.956956 6.323493 5.493192 45 H 9.229519 9.525912 2.744185 10.600633 10.868655 46 H 7.383908 6.649307 2.668700 8.633477 8.001666 47 H 11.240640 11.165006 4.653936 12.608533 12.543505 48 H 9.803667 8.856477 4.628107 11.027597 10.178074 21 22 23 24 25 21 C 0.000000 22 C 6.865967 0.000000 23 C 5.039465 8.844952 0.000000 24 C 7.828981 2.537099 9.800630 0.000000 25 C 2.089243 7.654421 5.589855 7.956718 0.000000 26 C 8.833067 3.023295 11.093470 1.402923 9.031406 27 C 8.045797 3.775601 9.771823 1.402355 7.827380 28 C 9.883704 4.406698 12.200161 2.424385 9.869821 29 C 9.184122 4.956927 11.006453 2.425259 8.776346 30 C 10.047680 5.215311 12.165925 2.801316 9.757628 31 C 11.279605 6.619985 13.437214 4.229636 10.841214 32 H 4.931869 4.210356 4.841038 5.685566 6.023747 33 H 3.201143 3.814252 6.125417 4.662338 3.870492 34 H 2.644258 4.596321 5.107550 6.056692 4.134341 35 H 6.394957 4.866508 5.723466 4.890040 6.515559 36 H 6.130152 5.780539 4.312261 6.390237 6.560702 37 H 6.992254 4.638548 5.929344 5.349399 7.579654 38 H 3.676305 5.656479 5.115917 5.626753 3.139002 39 H 4.673879 7.271889 3.372240 7.419847 4.259041 40 H 5.013020 8.508876 2.162160 9.982405 6.291573 41 H 5.752844 9.428322 2.144633 9.837040 5.505678 42 H 1.081205 6.933258 5.137444 8.216912 3.149026 43 H 7.602631 1.080619 9.816344 2.947142 8.460836 44 H 3.135009 8.473715 6.176469 8.520935 1.081465 45 H 8.945414 2.725233 11.329842 2.165019 9.368939 46 H 7.481185 4.041488 8.876013 2.146418 7.163487 47 H 10.712458 5.065775 13.185259 3.407462 10.756777 48 H 9.543751 5.899328 11.167069 3.408624 8.917826 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136970 8.074133 7.515918 8.388942 33 H 5.702735 5.023902 6.817045 6.258272 7.061740 34 H 7.053634 6.554361 8.282847 7.860831 8.644873 35 H 6.244512 4.653922 7.180339 5.843037 7.012800 36 H 7.699229 6.337770 8.754303 7.578880 8.706213 37 H 6.537075 5.503371 7.625886 6.756763 7.725917 38 H 6.923141 5.325941 7.787050 6.401806 7.563858 39 H 8.796048 7.039227 9.685847 8.115607 9.387400 40 H 11.140785 10.253478 12.380316 11.584968 12.588999 41 H 11.208842 9.502354 12.145385 10.582900 11.865027 42 H 9.154308 8.590534 10.284698 9.784609 10.576878 43 H 2.914560 4.322616 4.251002 5.322139 5.296577 44 H 9.593316 8.244654 10.320330 9.074170 10.085518 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788795 0.000000 33 H 8.381984 3.255962 0.000000 34 H 10.009031 2.600698 1.779371 0.000000 35 H 8.253053 3.058782 4.262088 4.741861 0.000000 36 H 9.983808 2.497252 4.715035 4.522366 1.776206 37 H 9.032218 2.474151 4.856139 4.871244 1.774243 38 H 8.734598 4.031691 2.595469 3.460912 3.485377 39 H 10.537637 4.316164 4.524805 4.583234 3.536806 40 H 13.947527 4.492454 6.144166 4.647957 6.436778 41 H 13.010797 5.802722 6.595950 6.117770 5.550462 42 H 11.854672 4.892620 3.584329 2.543418 6.828024 43 H 6.630579 5.142604 4.653970 5.377111 5.922952 44 H 11.073290 6.955244 4.764856 5.186555 7.110678 45 H 4.579426 6.841237 5.857511 7.035033 6.727610 46 H 4.595303 5.568495 4.590097 6.084929 3.764414 47 H 2.674648 8.952500 7.679098 9.101267 8.210238 48 H 2.674653 8.044136 6.782514 8.410821 6.042574 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.982823 4.816677 0.000000 39 H 3.161972 4.703487 2.407630 0.000000 40 H 4.931731 6.133626 6.047650 4.950171 0.000000 41 H 4.514282 6.281911 4.762547 2.499037 4.299195 42 H 6.394130 7.165873 4.506812 5.344464 4.652660 43 H 6.815837 5.598870 6.651081 8.332552 9.348727 44 H 7.244156 8.325831 3.662557 4.640793 7.107312 45 H 8.026552 6.781283 7.418352 9.290132 11.169108 46 H 5.484984 4.852763 4.466810 6.038841 9.507869 47 H 9.749725 8.557214 8.798569 10.735912 13.276556 48 H 7.810253 7.145151 6.522407 8.103584 11.935197 41 42 43 44 45 41 H 0.000000 42 H 6.217625 0.000000 43 H 10.473561 7.597279 0.000000 44 H 5.767598 4.166306 9.282427 0.000000 45 H 11.639676 9.144834 2.246487 10.012274 0.000000 46 H 8.494058 8.085682 4.795916 7.557514 4.296970 47 H 13.190959 11.066806 4.697755 11.212808 2.451857 48 H 10.535533 10.230366 6.345085 9.101678 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760234 0.0623325 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4218439009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3015 2448. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 3.86D-15 for 3361 2800. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 4 cycles NFock= 4 Conv=0.90D-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 -0.000002879 -0.000001928 2 9 0.000000317 -0.000002235 -0.000000683 3 9 -0.000000122 0.000001158 -0.000000185 4 8 -0.000000196 0.000001351 0.000000569 5 7 -0.000000107 -0.000000950 0.000002737 6 7 0.000000083 -0.000000191 -0.000001288 7 7 -0.000000193 0.000000266 0.000003467 8 7 -0.000000185 -0.000001182 0.000004929 9 7 -0.000000300 0.000002464 -0.000000032 10 6 -0.000000014 0.000000038 0.000000083 11 6 0.000000140 -0.000000382 -0.000001577 12 6 0.000000095 -0.000001318 0.000001215 13 6 -0.000000031 0.000000319 0.000000013 14 6 0.000000032 0.000001015 -0.000002641 15 6 0.000000194 -0.000000972 -0.000001535 16 6 0.000000131 -0.000000801 -0.000000415 17 6 -0.000000221 0.000001766 0.000000330 18 6 0.000000211 -0.000001038 -0.000001345 19 6 0.000000072 -0.000000570 -0.000000464 20 6 -0.000000249 0.000002073 0.000000258 21 6 0.000000010 -0.000001822 0.000003544 22 6 0.000000403 -0.000002561 -0.000001691 23 6 -0.000000116 0.000000881 -0.000000099 24 6 0.000000120 -0.000000302 -0.000001091 25 6 -0.000000255 0.000000140 0.000004713 26 6 0.000000203 -0.000001131 -0.000001183 27 6 -0.000000102 0.000001238 -0.000000687 28 6 0.000000106 -0.000000412 -0.000000945 29 6 -0.000000189 0.000001967 -0.000000416 30 6 -0.000000114 0.000001133 -0.000000535 31 6 -0.000000221 0.000001874 -0.000000253 32 1 0.000000267 -0.000001288 -0.000001974 33 1 0.000000086 -0.000001399 0.000001333 34 1 0.000000236 -0.000002368 0.000000804 35 1 -0.000000104 0.000001918 -0.000002248 36 1 -0.000000012 0.000001430 -0.000002689 37 1 0.000000144 0.000000672 -0.000003802 38 1 -0.000000261 0.000001397 0.000001675 39 1 -0.000000360 0.000002668 0.000000612 40 1 0.000000227 -0.000001483 -0.000000753 41 1 -0.000000415 0.000003196 0.000000507 42 1 0.000000173 -0.000002893 0.000003125 43 1 0.000000528 -0.000003461 -0.000001852 44 1 -0.000000456 0.000001041 0.000005615 45 1 0.000000351 -0.000002342 -0.000001476 46 1 -0.000000190 0.000001878 -0.000000618 47 1 0.000000189 -0.000001068 -0.000001003 48 1 -0.000000371 0.000003167 -0.000000124 ------------------------------------------------------------------- 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 0.000000074 RMS 0.000000013 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 30 127 DE= -3.05D-11 DEPred=-6.28D-12 R= 4.85D+00 Trust test= 4.85D+00 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00032 0.00192 0.00298 0.00347 0.00448 Eigenvalues --- 0.00568 0.01011 0.01245 0.01440 0.01528 Eigenvalues --- 0.01819 0.01939 0.01975 0.02069 0.02075 Eigenvalues --- 0.02137 0.02149 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02263 0.02270 0.02278 0.02304 0.02492 Eigenvalues --- 0.02524 0.02817 0.02960 0.03906 0.04573 Eigenvalues --- 0.04884 0.04966 0.05528 0.05608 0.05697 Eigenvalues --- 0.05831 0.05913 0.06314 0.06865 0.07269 Eigenvalues --- 0.07576 0.08242 0.09233 0.09319 0.12332 Eigenvalues --- 0.13476 0.14091 0.15081 0.15911 0.15986 Eigenvalues --- 0.16003 0.16009 0.16014 0.16022 0.16043 Eigenvalues --- 0.16046 0.16117 0.16608 0.16821 0.17316 Eigenvalues --- 0.18030 0.18681 0.20154 0.20663 0.21856 Eigenvalues --- 0.22489 0.22691 0.23330 0.23676 0.24236 Eigenvalues --- 0.24377 0.24492 0.24916 0.25006 0.25063 Eigenvalues --- 0.25236 0.25963 0.26074 0.26882 0.27682 Eigenvalues --- 0.28266 0.28552 0.29463 0.31119 0.31714 Eigenvalues --- 0.32317 0.32636 0.33513 0.34457 0.34511 Eigenvalues --- 0.34569 0.34676 0.34793 0.35123 0.35396 Eigenvalues --- 0.35417 0.35448 0.35505 0.35567 0.35597 Eigenvalues --- 0.35695 0.35726 0.36040 0.36158 0.36203 Eigenvalues --- 0.37239 0.41430 0.42300 0.42737 0.43006 Eigenvalues --- 0.43287 0.43884 0.45482 0.46252 0.46492 Eigenvalues --- 0.46893 0.47019 0.47698 0.47786 0.48183 Eigenvalues --- 0.48836 0.49577 0.50154 0.52323 0.53326 Eigenvalues --- 0.53747 0.56112 0.56937 0.57654 0.61067 Eigenvalues --- 0.62976 0.65779 1.27386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.45247644D-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: 0.85487 0.14513 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 -0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 0.00000 0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 0.00000 -0.00000 0.00000 -0.00000 2.55028 R8 2.73656 0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 -0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 -0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 0.00000 0.00000 0.00000 0.00000 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65114 -0.00000 -0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 -0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 -0.00000 -0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69914 -0.00000 -0.00000 0.00000 0.00000 2.69914 A1 1.56373 0.00000 -0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 0.00000 0.00000 0.00000 0.00000 1.86931 A3 2.09774 -0.00000 -0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 0.00000 0.00000 0.00000 0.00000 1.91096 A5 2.27378 -0.00000 -0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 -0.00000 -0.00000 -0.00000 1.79351 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 1.90864 -0.00000 -0.00000 -0.00000 -0.00000 1.90864 A14 1.92468 -0.00000 -0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 -0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 0.00000 -0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 -0.00000 0.00000 0.00000 0.00000 1.92038 A19 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A20 1.87278 -0.00000 0.00000 0.00000 0.00000 1.87278 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 0.00000 0.00000 -0.00000 -0.00000 1.89321 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 0.00000 0.00000 0.00000 0.00000 1.89622 A25 1.94583 -0.00000 0.00000 0.00000 0.00000 1.94583 A26 1.90580 -0.00000 0.00000 0.00000 0.00000 1.90580 A27 2.14683 -0.00000 -0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 0.00000 0.00000 0.00000 0.00000 2.10647 A29 2.02988 -0.00000 -0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92005 0.00000 -0.00000 0.00000 0.00000 1.92005 A33 1.89954 -0.00000 0.00000 0.00000 0.00000 1.89954 A34 1.89642 -0.00000 -0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00016 D114 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 0.00000 -0.00000 0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 0.00000 -0.00000 0.00000 0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 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 0.000009 0.000004 NO Predicted change in Energy=-7.907426D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701777 2.561319 2 9 0 -3.564248 -1.135648 1.728428 3 9 0 -6.998802 -1.092805 -1.443556 4 8 0 -0.864749 0.296270 -1.249962 5 7 0 -2.135514 2.031956 0.742231 6 7 0 1.550923 -1.020044 0.227147 7 7 0 -1.833457 2.739977 -0.366263 8 7 0 -3.515242 3.729885 0.759047 9 7 0 8.659186 0.911985 -1.677953 10 6 0 -1.554880 -0.207057 -0.135186 11 6 0 -0.884130 -1.560264 0.255163 12 6 0 -1.433968 0.798782 1.032361 13 6 0 -3.029924 -0.450652 -0.476126 14 6 0 -0.801610 -2.504712 -0.945158 15 6 0 0.479665 -1.381926 0.865323 16 6 0 -3.962320 -0.898755 0.460008 17 6 0 -3.507815 -0.232461 -1.769784 18 6 0 2.650896 -0.965761 1.052947 19 6 0 -5.297009 -1.122077 0.166938 20 6 0 -4.838942 -0.442703 -2.115108 21 6 0 -3.139748 2.632610 1.396882 22 6 0 2.402111 -1.304623 2.359959 23 6 0 -5.712464 -0.884500 -1.134374 24 6 0 3.947694 -0.566702 0.488191 25 6 0 -2.690731 3.745942 -0.313033 26 6 0 5.110923 -0.519203 1.271029 27 6 0 4.033274 -0.222346 -0.868532 28 6 0 6.322946 -0.139965 0.719955 29 6 0 5.240441 0.158417 -1.431416 30 6 0 6.394705 0.201822 -0.638255 31 6 0 7.643016 0.593329 -1.211442 32 1 0 -1.525467 -2.012165 1.018090 33 1 0 -0.376777 1.029777 1.186557 34 1 0 -1.850127 0.392421 1.954136 35 1 0 -0.146597 -2.087145 -1.711240 36 1 0 -1.792583 -2.665239 -1.377408 37 1 0 -0.401455 -3.472660 -0.632661 38 1 0 -1.066348 1.250162 -1.305908 39 1 0 -2.801647 0.105016 -2.520016 40 1 0 -5.984065 -1.468830 0.929537 41 1 0 -5.197501 -0.270206 -3.123572 42 1 0 -3.552456 2.246648 2.318679 43 1 0 3.084734 -1.344368 3.196729 44 1 0 -2.712100 4.513921 -1.074164 45 1 0 5.076435 -0.781629 2.323144 46 1 0 3.134871 -0.257782 -1.474205 47 1 0 7.216273 -0.107116 1.334341 48 1 0 5.295607 0.423019 -2.482045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430786 0.000000 3 F 8.744292 4.675413 0.000000 4 O 4.596445 4.267140 6.292346 0.000000 5 N 5.057601 3.612143 6.180078 2.931941 0.000000 6 N 2.560016 5.332184 8.711736 3.122500 4.813506 7 N 5.914145 4.733269 6.521623 2.773269 1.349552 8 N 7.137807 4.961402 6.343894 4.780265 2.187897 9 N 9.346088 12.853348 15.787549 9.553409 11.119226 10 C 3.849730 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087692 6.363441 2.390083 3.835002 12 C 3.655505 2.960510 6.377746 2.405311 1.448123 13 C 5.008346 2.369553 4.135248 2.417581 2.906493 14 C 3.917825 4.081001 6.375506 2.818226 5.020751 15 C 1.747025 4.142322 7.832112 3.016326 4.302197 16 C 5.222230 1.350359 3.589072 3.734571 3.464957 17 C 6.249095 3.613366 3.610208 2.745099 3.649796 18 C 2.535378 6.254050 9.968216 4.388151 5.656197 19 C 6.530110 2.332573 2.343213 4.864590 4.502658 20 C 7.395734 4.108258 2.353425 4.133856 4.647240 21 C 5.939478 3.806559 6.069522 4.199986 1.340835 22 C 1.710515 6.002068 10.143410 5.125111 5.860021 23 C 7.489786 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634864 11.128082 5.188979 6.619893 25 C 7.055643 5.362883 6.576552 4.014010 2.087965 26 C 4.698510 8.709064 12.423503 6.536746 7.700577 27 C 4.972799 8.080882 11.081293 4.940150 6.762424 28 C 6.072993 9.988243 13.529880 7.465510 8.732885 29 C 6.289768 9.443609 12.303039 6.109441 7.914518 30 C 6.761451 10.323311 13.480007 7.285793 8.832880 31 C 8.185782 11.714732 14.740412 8.513037 10.075025 32 H 2.767354 2.330126 6.071434 3.302950 4.099166 33 H 3.259182 3.891357 7.434653 2.590901 2.072425 34 H 3.393813 2.307412 6.345003 3.353574 2.058697 35 H 4.382714 4.941356 6.929147 2.531638 5.190598 36 H 4.786382 3.889043 5.438901 3.106068 5.164698 37 H 3.829451 4.586896 7.060187 3.847146 5.932797 38 H 5.193320 4.597694 6.379848 0.976566 2.439096 39 H 6.457764 4.491111 4.495514 2.324046 3.846958 40 H 6.933418 2.569971 2.608191 5.837224 5.205951 41 H 8.351463 5.192148 2.596884 4.754372 5.442439 42 H 5.845081 3.433434 6.097841 4.874725 2.130494 43 H 2.445364 6.812373 11.102848 6.169536 6.683945 44 H 7.990101 6.363828 7.067365 4.607840 3.129200 45 H 4.429052 8.668357 12.652913 7.016169 7.901124 46 H 4.904637 7.477011 10.168064 4.044035 6.158932 47 H 6.771537 10.836642 14.517460 8.493778 9.611563 48 H 7.113904 9.932500 12.430956 6.283636 8.258704 6 7 8 9 10 6 N 0.000000 7 N 5.093518 0.000000 8 N 6.964967 2.252696 0.000000 9 N 7.608518 10.731153 12.731701 0.000000 10 C 3.230827 2.969177 4.488004 10.390358 0.000000 11 C 2.494415 4.447411 5.929783 10.046085 1.559951 12 C 3.586931 2.425691 3.605241 10.451334 1.545800 13 C 4.669364 3.409357 4.386122 11.829475 1.533406 14 C 3.018766 5.376485 7.009873 10.085508 2.550037 15 C 1.298392 4.884406 6.488542 8.867629 2.553567 16 C 5.519491 4.295945 4.659786 12.928730 2.574581 17 C 5.495348 3.689002 4.700556 12.221052 2.546864 18 C 1.376529 5.987993 7.756076 6.861727 4.435745 19 C 6.848957 5.214974 5.202578 14.223797 3.864203 20 C 6.830070 4.713900 5.236739 13.572979 3.841964 21 C 6.059089 2.196953 1.323571 12.313813 3.594822 22 C 2.313956 6.459962 7.932481 7.769753 4.805015 23 C 7.391137 5.364096 5.450264 14.493694 4.329297 24 C 2.453197 6.714605 8.615650 5.392295 5.549438 25 C 6.402972 1.322769 1.352565 11.777731 4.116794 26 C 3.743545 7.843940 9.629517 4.830628 6.819663 27 C 2.828233 6.591370 8.674631 4.831245 5.636089 28 C 4.877459 8.717846 10.572001 3.509213 7.924387 29 C 4.213329 7.605198 9.706466 3.509482 6.927494 30 C 5.069921 8.615037 10.611631 2.590980 7.975974 31 C 6.464217 9.753254 11.757020 1.162659 9.295173 32 H 3.327773 4.959248 6.082552 10.933731 2.142270 33 H 2.972921 2.730925 4.162128 9.479869 2.159789 34 H 4.067517 3.300840 3.916568 11.131382 2.193584 35 H 2.788839 5.287303 7.161559 9.302564 2.828770 36 H 4.057129 5.499131 6.959138 11.051078 2.764467 37 H 3.250596 6.381101 7.969264 10.119929 3.498861 38 H 3.788694 1.921181 4.050944 9.738521 1.932031 39 H 5.268542 3.538229 4.939751 11.520025 2.709102 40 H 7.580950 6.051504 5.757672 15.062937 4.726879 41 H 7.571710 5.289683 5.822839 13.981959 4.712020 42 H 6.410169 3.226026 2.152633 12.918150 4.004052 43 H 3.358003 7.318838 8.674677 7.741329 5.824187 44 H 7.105740 2.102383 2.149514 11.943394 4.950603 45 H 4.108440 8.208607 9.829398 5.631448 7.095622 46 H 2.446330 5.907485 8.069256 5.650480 4.877428 47 H 5.844271 9.638236 11.411352 3.492060 8.893965 48 H 4.841984 7.788991 9.953447 3.492752 7.268694 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066683 0.000000 15 C 1.504671 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813618 4.486531 17 C 3.570321 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449736 5.905516 4.275580 2.218702 19 C 4.435459 4.400198 2.450309 4.832914 5.824536 20 C 4.744224 4.800176 2.441079 4.681956 6.168686 21 C 4.896073 2.530906 3.609255 6.110983 5.431317 22 C 3.910869 4.571907 6.187055 4.756873 2.436332 23 C 5.069544 5.082687 2.795985 5.174686 6.526000 24 C 4.938420 5.578795 7.044894 5.325998 3.582464 25 C 5.634046 3.474952 4.213437 6.560415 6.142879 26 C 6.168991 6.680542 8.326502 6.619046 4.728366 27 C 5.218580 5.877655 7.077774 5.347071 4.120561 28 C 7.360382 7.819754 9.434157 7.689209 5.975578 29 C 6.580941 7.143388 8.347603 6.620806 5.505693 30 C 7.542187 8.027169 9.448579 7.694574 6.305292 31 C 8.916339 9.352459 10.749058 8.998915 7.715451 32 H 1.094343 2.812472 2.633324 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149374 2.579340 34 H 2.762723 1.089948 2.829994 4.230683 3.124380 35 H 2.165248 4.184883 3.537965 1.091002 2.743760 36 H 2.170609 4.234977 2.692159 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781442 3.745969 39 H 3.761868 3.869268 2.130343 3.645684 4.943534 40 H 5.145141 5.084881 3.426299 5.607618 6.464633 41 H 5.628967 5.707775 3.426356 5.390952 7.026906 42 H 5.086320 2.870353 3.919107 6.387113 5.615763 43 H 4.944826 5.449427 7.188716 5.797007 3.496177 44 H 6.481073 4.457951 5.010553 7.275151 6.979254 45 H 6.356977 6.822695 8.582454 6.942782 4.859619 46 H 4.565035 5.317282 6.248044 4.563383 3.713114 47 H 8.300168 8.702787 10.410589 8.673582 6.872191 48 H 7.043782 7.601278 8.608222 6.936114 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640081 6.814342 0.000000 19 C 1.384615 2.782718 7.998665 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286242 6.826281 4.501578 4.967784 22 C 6.654361 7.289138 1.372954 8.007441 8.555815 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917030 7.797101 1.469654 9.266940 9.165015 25 C 4.877267 4.314793 7.252518 5.542622 5.040538 26 C 9.117321 9.143928 2.509723 10.483679 10.510546 27 C 8.133392 7.594761 2.481071 9.430583 8.962072 28 C 10.316493 10.141559 3.778462 11.674490 11.520285 29 C 9.454411 8.763519 3.760529 10.734628 10.120412 30 C 10.473080 9.976415 4.270775 11.793948 11.348627 31 C 11.819639 11.195299 5.699077 13.125806 12.557438 32 H 2.736674 3.856072 4.305599 3.967523 4.822784 33 H 4.135604 4.487382 3.628612 5.466149 5.742831 34 H 2.891524 4.123832 4.787066 4.167587 5.117538 35 H 4.548223 3.839410 4.089523 5.566476 4.988527 36 H 3.347286 3.002398 5.342223 4.128844 3.842417 37 H 4.527545 4.630487 4.294492 5.489175 5.574009 38 H 4.015340 2.893807 4.928733 5.069052 4.213439 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650483 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400446 1.084121 42 H 3.676439 4.781580 7.099523 4.361395 5.342857 43 H 7.572924 8.328523 2.219766 8.915305 9.581923 44 H 5.763140 4.862632 7.956961 6.323492 5.493190 45 H 9.229522 9.525912 2.744184 10.600635 10.868655 46 H 7.383911 6.649307 2.668700 8.633479 8.001665 47 H 11.240644 11.165007 4.653936 12.608537 12.543505 48 H 9.803671 8.856479 4.628107 11.027599 10.178074 21 22 23 24 25 21 C 0.000000 22 C 6.865968 0.000000 23 C 5.039463 8.844953 0.000000 24 C 7.828994 2.537099 9.800631 0.000000 25 C 2.089243 7.654419 5.589854 7.956729 0.000000 26 C 8.833082 3.023295 11.093471 1.402923 9.031419 27 C 8.045813 3.775601 9.771823 1.402355 7.827396 28 C 9.883723 4.406698 12.200162 2.424385 9.869839 29 C 9.184142 4.956927 11.006454 2.425259 8.776366 30 C 10.047701 5.215311 12.165926 2.801316 9.757648 31 C 11.279628 6.619985 13.437216 4.229636 10.841238 32 H 4.931867 4.210356 4.841040 5.685565 6.023747 33 H 3.201144 3.814251 6.125417 4.662350 3.870492 34 H 2.644258 4.596322 5.107550 6.056702 4.134341 35 H 6.394956 4.866510 5.723461 4.890037 6.515559 36 H 6.130150 5.780540 4.312257 6.390234 6.560702 37 H 6.992253 4.638550 5.929342 5.349393 7.579654 38 H 3.676305 5.656475 5.115917 5.626757 3.139003 39 H 4.673877 7.271887 3.372240 7.419846 4.259039 40 H 5.013019 8.508879 2.162160 9.982407 6.291572 41 H 5.752842 9.428321 2.144633 9.837039 5.505676 42 H 1.081205 6.933260 5.137441 8.216926 3.149026 43 H 7.602630 1.080619 9.816345 2.947142 8.460833 44 H 3.135009 8.473712 6.176468 8.520947 1.081465 45 H 8.945426 2.725232 11.329844 2.165018 9.368949 46 H 7.481199 4.041488 8.876012 2.146418 7.163502 47 H 10.712478 5.065774 13.185261 3.407462 10.756795 48 H 9.543772 5.899328 11.167070 3.408624 8.917849 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136970 8.074132 7.515918 8.388942 33 H 5.702747 5.023917 6.817059 6.258289 7.061757 34 H 7.053645 6.554372 8.282859 7.860844 8.644887 35 H 6.244509 4.653919 7.180335 5.843032 7.012795 36 H 7.699226 6.337767 8.754299 7.578876 8.706209 37 H 6.537068 5.503363 7.625877 6.756754 7.725908 38 H 6.923144 5.325948 7.787055 6.401815 7.563867 39 H 8.796047 7.039227 9.685847 8.115607 9.387400 40 H 11.140788 10.253480 12.380320 11.584971 12.589003 41 H 11.208841 9.502353 12.145385 10.582898 11.865026 42 H 9.154323 8.590550 10.284717 9.784629 10.576899 43 H 2.914560 4.322616 4.251001 5.322139 5.296576 44 H 9.593329 8.244670 10.320347 9.074191 10.085539 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382002 3.255961 0.000000 34 H 10.009046 2.600696 1.779371 0.000000 35 H 8.253048 3.058782 4.262091 4.741861 0.000000 36 H 9.983804 2.497251 4.715036 4.522365 1.776205 37 H 9.032207 2.474152 4.856140 4.871244 1.774243 38 H 8.734607 4.031691 2.595468 3.460912 3.485378 39 H 10.537638 4.316165 4.524805 4.583233 3.536804 40 H 13.947531 4.492454 6.144166 4.647957 6.436774 41 H 13.010796 5.802724 6.595949 6.117770 5.550458 42 H 11.854696 4.892617 3.584329 2.543418 6.828023 43 H 6.630578 5.142604 4.653968 5.377111 5.922954 44 H 11.073315 6.955244 4.764856 5.186555 7.110679 45 H 4.579426 6.841236 5.857520 7.035042 6.727607 46 H 4.595303 5.568496 4.590112 6.084939 3.764411 47 H 2.674648 8.952500 7.679112 9.101279 8.210234 48 H 2.674653 8.044136 6.782531 8.410835 6.042570 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982825 4.816678 0.000000 39 H 3.161974 4.703488 2.407630 0.000000 40 H 4.931725 6.133623 6.047650 4.950171 0.000000 41 H 4.514282 6.281910 4.762547 2.499037 4.299195 42 H 6.394126 7.165870 4.506812 5.344462 4.652657 43 H 6.815838 5.598872 6.651075 8.332549 9.348731 44 H 7.244157 8.325832 3.662558 4.640792 7.107312 45 H 8.026548 6.781277 7.418354 9.290130 11.169111 46 H 5.484981 4.852756 4.466817 6.038840 9.507871 47 H 9.749721 8.557206 8.798575 10.735912 13.276560 48 H 7.810249 7.145142 6.522418 8.103585 11.935199 41 42 43 44 45 41 H 0.000000 42 H 6.217622 0.000000 43 H 10.473559 7.597280 0.000000 44 H 5.767596 4.166306 9.282422 0.000000 45 H 11.639675 9.144848 2.246486 10.012284 0.000000 46 H 8.494056 8.085696 4.795916 7.557529 4.296970 47 H 13.190958 11.066826 4.697754 11.212826 2.451857 48 H 10.535532 10.230386 6.345084 9.101702 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760236 0.0623324 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4216432181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1621 754. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 2 cycles NFock= 2 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 0.000000501 -0.000002902 -0.000001978 2 9 0.000000311 -0.000002236 -0.000000668 3 9 -0.000000133 0.000001162 -0.000000185 4 8 -0.000000195 0.000001349 0.000000554 5 7 -0.000000125 -0.000000970 0.000002804 6 7 0.000000101 -0.000000144 -0.000001317 7 7 -0.000000231 0.000000233 0.000003478 8 7 -0.000000189 -0.000001152 0.000004956 9 7 -0.000000299 0.000002478 -0.000000028 10 6 -0.000000026 0.000000010 0.000000122 11 6 0.000000105 -0.000000341 -0.000001571 12 6 0.000000091 -0.000001310 0.000001217 13 6 -0.000000053 0.000000315 -0.000000013 14 6 0.000000040 0.000001004 -0.000002642 15 6 0.000000163 -0.000001002 -0.000001484 16 6 0.000000106 -0.000000795 -0.000000453 17 6 -0.000000197 0.000001758 0.000000366 18 6 0.000000233 -0.000001067 -0.000001296 19 6 0.000000099 -0.000000563 -0.000000440 20 6 -0.000000264 0.000002071 0.000000251 21 6 0.000000078 -0.000001872 0.000003500 22 6 0.000000362 -0.000002563 -0.000001691 23 6 -0.000000104 0.000000885 -0.000000095 24 6 0.000000108 -0.000000316 -0.000001095 25 6 -0.000000256 0.000000193 0.000004658 26 6 0.000000225 -0.000001125 -0.000001174 27 6 -0.000000102 0.000001245 -0.000000727 28 6 0.000000099 -0.000000419 -0.000000914 29 6 -0.000000193 0.000001964 -0.000000421 30 6 -0.000000112 0.000001142 -0.000000540 31 6 -0.000000214 0.000001868 -0.000000262 32 1 0.000000283 -0.000001284 -0.000001983 33 1 0.000000083 -0.000001399 0.000001335 34 1 0.000000253 -0.000002365 0.000000789 35 1 -0.000000098 0.000001918 -0.000002256 36 1 -0.000000005 0.000001432 -0.000002686 37 1 0.000000143 0.000000672 -0.000003802 38 1 -0.000000262 0.000001395 0.000001678 39 1 -0.000000360 0.000002661 0.000000603 40 1 0.000000223 -0.000001478 -0.000000753 41 1 -0.000000416 0.000003196 0.000000497 42 1 0.000000179 -0.000002880 0.000003124 43 1 0.000000511 -0.000003465 -0.000001855 44 1 -0.000000459 0.000001045 0.000005612 45 1 0.000000388 -0.000002330 -0.000001477 46 1 -0.000000194 0.000001869 -0.000000612 47 1 0.000000181 -0.000001060 -0.000000997 48 1 -0.000000376 0.000003171 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005612 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 0.000000095 RMS 0.000000018 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 30 128 Trust test= 0.00D+00 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-5.58286086D-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= 3.16102667D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65394 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 0.00000 0.00000 0.00000 2.50119 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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1.86931 A3 2.09774 -0.00000 0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 0.00000 0.00000 0.00000 0.00000 1.91096 A5 2.27378 0.00000 0.00000 0.00000 0.00000 2.27378 A6 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A7 1.79351 0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90864 0.00000 0.00000 -0.00000 -0.00000 1.90863 A14 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A15 1.94170 -0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 -0.00000 0.00000 0.00000 0.00000 1.96967 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A19 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 0.00000 0.00000 0.00000 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0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 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 0.000229 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.520666D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750569 -1.701821 2.561314 2 9 0 -3.564242 -1.135625 1.728440 3 9 0 -6.998813 -1.092788 -1.443526 4 8 0 -0.864748 0.296242 -1.249979 5 7 0 -2.135488 2.031955 0.742205 6 7 0 1.550917 -1.020053 0.227151 7 7 0 -1.833433 2.739963 -0.366298 8 7 0 -3.515200 3.729897 0.759014 9 7 0 8.659160 0.912060 -1.677932 10 6 0 -1.554877 -0.207070 -0.135194 11 6 0 -0.884135 -1.560278 0.255163 12 6 0 -1.433950 0.798779 1.032342 13 6 0 -3.029925 -0.450657 -0.476124 14 6 0 -0.801620 -2.504735 -0.945151 15 6 0 0.479660 -1.381945 0.865324 16 6 0 -3.962319 -0.898742 0.460020 17 6 0 -3.507821 -0.232476 -1.769782 18 6 0 2.650891 -0.965779 1.052950 19 6 0 -5.297012 -1.122056 0.166959 20 6 0 -4.838951 -0.442711 -2.115096 21 6 0 -3.139711 2.632625 1.396857 22 6 0 2.402109 -1.304660 2.359958 23 6 0 -5.712472 -0.884490 -1.134353 24 6 0 3.947686 -0.566704 0.488198 25 6 0 -2.690697 3.745936 -0.313072 26 6 0 5.110924 -0.519246 1.271026 27 6 0 4.033253 -0.222290 -0.868511 28 6 0 6.322942 -0.139988 0.719955 29 6 0 5.240415 0.158492 -1.431392 30 6 0 6.394688 0.201859 -0.638241 31 6 0 7.642994 0.593386 -1.211424 32 1 0 -1.525476 -2.012170 1.018093 33 1 0 -0.376756 1.029766 1.186530 34 1 0 -1.850107 0.392430 1.954124 35 1 0 -0.146603 -2.087178 -1.711235 36 1 0 -1.792594 -2.665257 -1.377401 37 1 0 -0.401474 -3.472684 -0.632647 38 1 0 -1.066340 1.250135 -1.305933 39 1 0 -2.801654 0.104987 -2.520021 40 1 0 -5.984066 -1.468795 0.929567 41 1 0 -5.197515 -0.270223 -3.123560 42 1 0 -3.552416 2.246678 2.318662 43 1 0 3.084732 -1.344413 3.196727 44 1 0 -2.712065 4.513908 -1.074210 45 1 0 5.076448 -0.781720 2.323129 46 1 0 3.134843 -0.257697 -1.474176 47 1 0 7.216276 -0.107170 1.334333 48 1 0 5.295571 0.423140 -2.482010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430785 0.000000 3 F 8.744289 4.675413 0.000000 4 O 4.596462 4.267140 6.292346 0.000000 5 N 5.057625 3.612141 6.180078 2.931941 0.000000 6 N 2.560016 5.332174 8.711736 3.122496 4.813483 7 N 5.914171 4.733266 6.521622 2.773268 1.349552 8 N 7.137831 4.961401 6.343897 4.780265 2.187897 9 N 9.346089 12.853324 15.787542 9.553387 11.119157 10 C 3.849742 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087693 6.363441 2.390083 3.835002 12 C 3.655527 2.960509 6.377746 2.405312 1.448123 13 C 5.008351 2.369553 4.135248 2.417581 2.906494 14 C 3.917814 4.081008 6.375514 2.818222 5.020751 15 C 1.747024 4.142316 7.832111 3.016331 4.302195 16 C 5.222230 1.350359 3.589072 3.734571 3.464957 17 C 6.249100 3.613366 3.610209 2.745099 3.649798 18 C 2.535378 6.254039 9.968215 4.388154 5.656182 19 C 6.530107 2.332573 2.343213 4.864590 4.502657 20 C 7.395736 4.108258 2.353425 4.133856 4.647242 21 C 5.939500 3.806558 6.069526 4.199986 1.340835 22 C 1.710515 6.002060 10.143407 5.125123 5.860027 23 C 7.489785 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634850 11.128080 5.188975 6.619861 25 C 7.055669 5.362881 6.576552 4.014010 2.087965 26 C 4.698512 8.709055 12.423505 6.536753 7.700569 27 C 4.972798 8.080858 11.081286 4.940123 6.762351 28 C 6.072995 9.988230 13.529880 7.465510 8.732862 29 C 6.289768 9.443583 12.303030 6.109411 7.914438 30 C 6.761451 10.323290 13.480002 7.285777 8.832824 31 C 8.185783 11.714709 14.740406 8.513017 10.074962 32 H 2.767351 2.330127 6.071429 3.302950 4.099168 33 H 3.259211 3.891356 7.434653 2.590902 2.072425 34 H 3.393830 2.307410 6.345003 3.353574 2.058697 35 H 4.382704 4.941363 6.929160 2.531636 5.190597 36 H 4.786373 3.889056 5.438911 3.106060 5.164699 37 H 3.829432 4.586902 7.060192 3.847145 5.932797 38 H 5.193341 4.597693 6.379848 0.976566 2.439096 39 H 6.457772 4.491111 4.495515 2.324046 3.846961 40 H 6.933413 2.569971 2.608191 5.837224 5.205949 41 H 8.351465 5.192149 2.596884 4.754372 5.442442 42 H 5.845100 3.433435 6.097847 4.874726 2.130494 43 H 2.445364 6.812365 11.102844 6.169550 6.683954 44 H 7.990128 6.363825 7.067364 4.607839 3.129200 45 H 4.429056 8.668357 12.652920 7.016189 7.901146 46 H 4.904633 7.476980 10.168053 4.043988 6.158834 47 H 6.771540 10.836633 14.517462 8.493784 9.611554 48 H 7.113903 9.932468 12.430944 6.283592 8.258601 6 7 8 9 10 6 N 0.000000 7 N 5.093498 0.000000 8 N 6.964944 2.252696 0.000000 9 N 7.608516 10.731082 12.731612 0.000000 10 C 3.230819 2.969176 4.488005 10.390334 0.000000 11 C 2.494415 4.447410 5.929783 10.046084 1.559950 12 C 3.586909 2.425691 3.605241 10.451282 1.545800 13 C 4.669360 3.409356 4.386125 11.829457 1.533406 14 C 3.018776 5.376482 7.009874 10.085525 2.550037 15 C 1.298392 4.884406 6.488539 8.867628 2.553568 16 C 5.519485 4.295943 4.659787 12.928711 2.574581 17 C 5.495348 3.689002 4.700560 12.221041 2.546864 18 C 1.376529 5.987983 7.756059 6.861727 4.435742 19 C 6.848953 5.214972 5.202579 14.223782 3.864204 20 C 6.830071 4.713900 5.236744 13.572971 3.841964 21 C 6.059065 2.196953 1.323571 12.313734 3.594823 22 C 2.313956 6.459973 7.932486 7.769755 4.805020 23 C 7.391136 5.364095 5.450267 14.493684 4.329297 24 C 2.453196 6.714577 8.615613 5.392295 5.549428 25 C 6.402951 1.322769 1.352565 11.777646 4.116794 26 C 3.743545 7.843937 9.629506 4.830628 6.819663 27 C 2.828231 6.591294 8.674547 4.831245 5.636060 28 C 4.877458 8.717827 10.571971 3.509213 7.924381 29 C 4.213327 7.605112 9.706369 3.509482 6.927463 30 C 5.069920 8.614980 10.611562 2.590980 7.975955 31 C 6.464216 9.753189 11.756939 1.162659 9.295150 32 H 3.327774 4.959248 6.082554 10.933731 2.142270 33 H 2.972893 2.730926 4.162128 9.479809 2.159789 34 H 4.067494 3.300840 3.916569 11.131331 2.193584 35 H 2.788848 5.287300 7.161560 9.302581 2.828771 36 H 4.057136 5.499127 6.959141 11.051094 2.764466 37 H 3.250613 6.381099 7.969265 10.119965 3.498861 38 H 3.788684 1.921180 4.050944 9.738482 1.932031 39 H 5.268543 3.538231 4.939757 11.520015 2.709102 40 H 7.580945 6.051501 5.757672 15.062921 4.726879 41 H 7.571713 5.289684 5.822845 13.981955 4.712020 42 H 6.410144 3.226026 2.152632 12.918071 4.004054 43 H 3.358003 7.318854 8.674686 7.741332 5.824192 44 H 7.105721 2.102383 2.149514 11.943305 4.950603 45 H 4.108441 8.208636 9.829423 5.631448 7.095635 46 H 2.446328 5.907378 8.069145 5.650481 4.877387 47 H 5.844270 9.638233 11.411339 3.492060 8.893965 48 H 4.841982 7.788876 9.953319 3.492752 7.268654 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066687 0.000000 15 C 1.504672 2.906090 3.870913 2.485992 0.000000 16 C 3.155125 3.098673 1.395172 3.813625 4.486528 17 C 3.570321 3.635426 1.396258 3.628595 4.915798 18 C 3.672370 4.449721 5.905513 4.275585 2.218702 19 C 4.435459 4.400197 2.450309 4.832922 5.824534 20 C 4.744224 4.800177 2.441080 4.681961 6.168687 21 C 4.896073 2.530906 3.609258 6.110986 5.431312 22 C 3.910869 4.571911 6.187057 4.756869 2.436332 23 C 5.069544 5.082687 2.795985 5.174693 6.525999 24 C 4.938420 5.578767 7.044887 5.326008 3.582464 25 C 5.634046 3.474952 4.213437 6.560414 6.142878 26 C 6.168991 6.680534 8.326503 6.619047 4.728366 27 C 5.218579 5.877596 7.077754 5.347095 4.120559 28 C 7.360382 7.819735 9.434153 7.689213 5.975578 29 C 6.580939 7.143326 8.347581 6.620830 5.505691 30 C 7.542185 8.027125 9.448565 7.694588 6.305291 31 C 8.916338 9.352411 10.749041 8.998931 7.715450 32 H 1.094343 2.812474 2.633321 2.149631 2.107390 33 H 2.798787 1.093064 3.463434 4.149370 2.579336 34 H 2.762723 1.089948 2.829994 4.230683 3.124373 35 H 2.165248 4.184881 3.537972 1.091002 2.743760 36 H 2.170609 4.234977 2.692163 1.092994 3.440908 37 H 2.162976 4.699318 4.008229 1.093024 2.718732 38 H 3.220037 2.409645 2.727075 3.781440 3.745973 39 H 3.761866 3.869270 2.130343 3.645682 4.943537 40 H 5.145142 5.084880 3.426299 5.607627 6.464629 41 H 5.628966 5.707776 3.426356 5.390955 7.026908 42 H 5.086321 2.870353 3.919112 6.387118 5.615758 43 H 4.944826 5.449433 7.188718 5.797003 3.496176 44 H 6.481072 4.457951 5.010553 7.275149 6.979254 45 H 6.356979 6.822711 8.582464 6.942774 4.859621 46 H 4.565032 5.317202 6.248016 4.563419 3.713110 47 H 8.300168 8.702779 10.410589 8.673582 6.872191 48 H 7.043779 7.601199 8.608192 6.936146 6.136446 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640075 6.814344 0.000000 19 C 1.384615 2.782718 7.998659 0.000000 20 C 2.758201 1.391168 8.149101 2.424687 0.000000 21 C 3.744983 4.286247 6.826262 4.501580 4.967789 22 C 6.654357 7.289142 1.372954 8.007437 8.555818 23 C 2.367543 2.385241 8.645041 1.386527 1.385664 24 C 7.917021 7.797100 1.469654 9.266933 9.165015 25 C 4.877266 4.314795 7.252506 5.542621 5.040541 26 C 9.117317 9.143933 2.509723 10.483676 10.510551 27 C 8.133372 7.594748 2.481071 9.430568 8.962063 28 C 10.316485 10.141561 3.778463 11.674485 11.520288 29 C 9.454390 8.763504 3.760529 10.734611 10.120401 30 C 10.473065 9.976408 4.270775 11.793936 11.348622 31 C 11.819622 11.195289 5.699077 13.125792 12.557431 32 H 2.736672 3.856067 4.305599 3.967520 4.822779 33 H 4.135604 4.487383 3.628593 5.466148 5.742832 34 H 2.891523 4.123832 4.787048 4.167586 5.117538 35 H 4.548232 3.839418 4.089527 5.566487 4.988538 36 H 3.347297 3.002397 5.342227 4.128857 3.842421 37 H 4.527551 4.630487 4.294501 5.489181 5.574011 38 H 4.015339 2.893807 4.928733 5.069051 4.213439 39 H 3.351904 1.084164 6.606278 3.866821 2.148143 40 H 2.152417 3.866103 8.650476 1.083440 3.410881 41 H 3.842238 2.165457 8.917651 3.400447 1.084121 42 H 3.676443 4.781586 7.099501 4.361399 5.342864 43 H 7.572920 8.328528 2.219766 8.915300 9.581926 44 H 5.763139 4.862633 7.956951 6.323491 5.493192 45 H 9.229527 9.525925 2.744186 10.600639 10.868666 46 H 7.383885 6.649286 2.668699 8.633458 8.001650 47 H 11.240640 11.165012 4.653937 12.608534 12.543511 48 H 9.803644 8.856456 4.628107 11.027577 10.178058 21 22 23 24 25 21 C 0.000000 22 C 6.865970 0.000000 23 C 5.039466 8.844951 0.000000 24 C 7.828957 2.537099 9.800628 0.000000 25 C 2.089243 7.654429 5.589854 7.956697 0.000000 26 C 8.833069 3.023297 11.093473 1.402923 9.031414 27 C 8.045735 3.775601 9.771813 1.402355 7.827314 28 C 9.883693 4.406700 12.200161 2.424385 9.869815 29 C 9.184054 4.956927 11.006442 2.425259 8.776271 30 C 10.047637 5.215313 12.165919 2.801316 9.757584 31 C 11.279555 6.619987 13.437206 4.229636 10.841161 32 H 4.931870 4.210355 4.841035 5.685566 6.023747 33 H 3.201143 3.814259 6.125417 4.662315 3.870493 34 H 2.644258 4.596320 5.107550 6.056672 4.134341 35 H 6.394957 4.866506 5.723473 4.890046 6.515558 36 H 6.130154 5.780537 4.312267 6.390242 6.560700 37 H 6.992255 4.638543 5.929346 5.349411 7.579653 38 H 3.676306 5.656489 5.115917 5.626745 3.139002 39 H 4.673882 7.271895 3.372240 7.419848 4.259043 40 H 5.013019 8.508871 2.162160 9.982398 6.291570 41 H 5.752847 9.428325 2.144633 9.837042 5.505679 42 H 1.081205 6.933258 5.137447 8.216888 3.149026 43 H 7.602635 1.080619 9.816342 2.947143 8.460847 44 H 3.135009 8.473725 6.176468 8.520916 1.081465 45 H 8.945446 2.725236 11.329851 2.165019 9.368979 46 H 7.481097 4.041486 8.875997 2.146418 7.163390 47 H 10.712463 5.065777 13.185263 3.407462 10.756788 48 H 9.543659 5.899328 11.167053 3.408624 8.917721 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136971 8.074133 7.515918 8.388943 33 H 5.702737 5.023845 6.817036 6.258214 7.061705 34 H 7.053632 6.554317 8.282836 7.860785 8.644843 35 H 6.244508 4.653943 7.180338 5.843057 7.012809 36 H 7.699226 6.337787 8.754303 7.578897 8.706221 37 H 6.537071 5.503407 7.625888 6.756800 7.725937 38 H 6.923150 5.325901 7.787050 6.401764 7.563837 39 H 8.796056 7.039215 9.685852 8.115593 9.387395 40 H 11.140783 10.253465 12.380312 11.584954 12.588989 41 H 11.208849 9.502348 12.145390 10.582892 11.865025 42 H 9.154307 8.590474 10.284685 9.784544 10.576835 43 H 2.914563 4.322616 4.251005 5.322140 5.296579 44 H 9.593327 8.244586 10.320326 9.074093 10.085473 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873947 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788795 0.000000 33 H 8.381945 3.255964 0.000000 34 H 10.008998 2.600700 1.779371 0.000000 35 H 8.253064 3.058782 4.262084 4.741860 0.000000 36 H 9.983818 2.497252 4.715033 4.522368 1.776206 37 H 9.032241 2.474151 4.856138 4.871244 1.774243 38 H 8.734572 4.031691 2.595469 3.460912 3.485375 39 H 10.537630 4.316160 4.524806 4.583234 3.536809 40 H 13.947516 4.492452 6.144165 4.647956 6.436785 41 H 13.010793 5.802718 6.595950 6.117770 5.550468 42 H 11.854623 4.892622 3.584328 2.543419 6.828026 43 H 6.630582 5.142603 4.653979 5.377111 5.922949 44 H 11.073236 6.955244 4.764856 5.186556 7.110677 45 H 4.579426 6.841237 5.857540 7.035052 6.727598 46 H 4.595303 5.568496 4.590015 6.084868 3.764450 47 H 2.674648 8.952500 7.679102 9.101266 8.210232 48 H 2.674653 8.044136 6.782439 8.410763 6.042603 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.982819 4.816676 0.000000 39 H 3.161967 4.703485 2.407632 0.000000 40 H 4.931740 6.133630 6.047650 4.950171 0.000000 41 H 4.514282 6.281911 4.762548 2.499037 4.299195 42 H 6.394135 7.165874 4.506812 5.344468 4.652660 43 H 6.815834 5.598864 6.651092 8.332558 9.348721 44 H 7.244153 8.325830 3.662557 4.640795 7.107309 45 H 8.026541 6.781263 7.418380 9.290148 11.169112 46 H 5.485011 4.852819 4.466743 6.038818 9.507851 47 H 9.749720 8.557208 8.798580 10.735920 13.276554 48 H 7.810277 7.145201 6.522345 8.103562 11.935178 41 42 43 44 45 41 H 0.000000 42 H 6.217630 0.000000 43 H 10.473563 7.597280 0.000000 44 H 5.767599 4.166306 9.282440 0.000000 45 H 11.639689 9.144862 2.246493 10.012318 0.000000 46 H 8.494045 8.085600 4.795915 7.557414 4.296970 47 H 13.190966 11.066808 4.697759 11.212823 2.451856 48 H 10.535520 10.230279 6.345085 9.101566 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760230 0.0623328 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4224879697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2333 2247. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1628 992. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000315 -0.000002868 -0.000001704 2 9 0.000000307 -0.000002249 -0.000000659 3 9 -0.000000014 0.000001170 -0.000000160 4 8 -0.000000225 0.000001292 0.000000626 5 7 0.000000171 -0.000001320 0.000002741 6 7 0.000000070 -0.000000237 -0.000001054 7 7 -0.000000190 0.000000562 0.000003312 8 7 0.000000103 -0.000001183 0.000004664 9 7 -0.000000201 0.000002483 -0.000000083 10 6 0.000000081 0.000000095 -0.000000064 11 6 0.000000211 -0.000000497 -0.000001517 12 6 0.000000147 -0.000001413 0.000001223 13 6 0.000000101 0.000000356 0.000000146 14 6 0.000000047 0.000001045 -0.000002619 15 6 0.000000427 -0.000000898 -0.000001832 16 6 0.000000044 -0.000000831 -0.000000320 17 6 -0.000000379 0.000001783 0.000000121 18 6 0.000000087 -0.000000951 -0.000001674 19 6 0.000000074 -0.000000577 -0.000000482 20 6 -0.000000217 0.000002074 0.000000305 21 6 -0.000000366 -0.000001416 0.000003533 22 6 0.000000537 -0.000002565 -0.000001796 23 6 -0.000000199 0.000000875 -0.000000172 24 6 0.000000068 -0.000000304 -0.000001065 25 6 -0.000000545 0.000000137 0.000004946 26 6 0.000000073 -0.000001150 -0.000001200 27 6 -0.000000120 0.000001191 -0.000000543 28 6 0.000000189 -0.000000370 -0.000000981 29 6 -0.000000222 0.000001944 -0.000000439 30 6 -0.000000049 0.000001137 -0.000000564 31 6 -0.000000380 0.000001830 -0.000000162 32 1 0.000000223 -0.000001282 -0.000001973 33 1 0.000000128 -0.000001394 0.000001324 34 1 0.000000197 -0.000002386 0.000000850 35 1 -0.000000100 0.000001923 -0.000002250 36 1 -0.000000033 0.000001422 -0.000002705 37 1 0.000000142 0.000000682 -0.000003801 38 1 -0.000000303 0.000001392 0.000001717 39 1 -0.000000333 0.000002693 0.000000611 40 1 0.000000224 -0.000001488 -0.000000759 41 1 -0.000000398 0.000003196 0.000000544 42 1 0.000000172 -0.000003007 0.000003208 43 1 0.000000577 -0.000003469 -0.000001788 44 1 -0.000000418 0.000000942 0.000005691 45 1 0.000000298 -0.000002317 -0.000001464 46 1 -0.000000154 0.000001860 -0.000000614 47 1 0.000000185 -0.000001043 -0.000001006 48 1 -0.000000352 0.000003135 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005691 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 0.000000332 RMS 0.000000069 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -1.32D-11 DEPred=-3.52D-12 R= 3.75D+00 Trust test= 3.75D+00 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-6.75426712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07402 0.92598 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 -0.00000 0.00000 3.30140 R2 3.23241 0.00000 -0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 -0.00000 0.00000 -0.00000 2.65394 R6 1.84544 0.00000 -0.00000 0.00000 -0.00000 1.84544 R7 2.55028 0.00000 -0.00000 0.00000 -0.00000 2.55028 R8 2.73656 0.00000 -0.00000 0.00000 -0.00000 2.73656 R9 2.53381 0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 0.00000 0.00000 2.45361 R11 2.60126 -0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 0.00000 0.00000 -0.00000 -0.00000 2.61654 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 2.62016 -0.00000 -0.00000 0.00000 0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61853 -0.00000 0.00000 -0.00000 0.00000 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 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65114 -0.00000 -0.00000 0.00000 0.00000 2.65114 R41 2.65007 -0.00000 -0.00000 0.00000 -0.00000 2.65007 R42 2.04367 -0.00000 -0.00000 0.00000 -0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 -0.00000 -0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69914 -0.00000 0.00000 -0.00000 -0.00000 2.69913 A1 1.56373 -0.00000 -0.00000 0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A4 1.91096 -0.00000 -0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 -0.00000 -0.00000 0.00000 -0.00000 2.27378 A6 1.95565 0.00000 -0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 0.00000 0.00000 0.00000 1.79351 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 1.90863 0.00000 0.00000 0.00000 0.00000 1.90864 A14 1.92468 0.00000 -0.00000 0.00000 0.00000 1.92468 A15 1.94170 0.00000 -0.00000 0.00000 0.00000 1.94170 A16 1.96967 -0.00000 -0.00000 0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 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0.00000 1.89118 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10891 -0.00000 0.00000 -0.00000 0.00000 2.10891 A38 2.19141 -0.00000 -0.00000 0.00000 -0.00000 2.19141 A39 2.08243 0.00000 -0.00000 0.00000 0.00000 2.08243 A40 2.04281 0.00000 -0.00000 -0.00000 -0.00000 2.04281 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 2.05652 -0.00000 0.00000 -0.00000 -0.00000 2.05652 A44 2.09267 0.00000 -0.00000 0.00000 -0.00000 2.09267 A45 2.00047 0.00000 0.00000 -0.00000 0.00000 2.00047 A46 2.07748 0.00000 0.00000 -0.00000 0.00000 2.07748 A47 2.20524 -0.00000 -0.00000 0.00000 -0.00000 2.20524 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11054 A50 2.12402 -0.00000 -0.00000 -0.00000 -0.00000 2.12402 A51 2.06654 0.00000 0.00000 -0.00000 0.00000 2.06654 A52 2.12154 -0.00000 -0.00000 0.00000 0.00000 2.12154 A53 2.09510 -0.00000 -0.00000 0.00000 -0.00000 2.09510 A54 1.92684 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0.00000 2.11038 A73 2.07364 0.00000 0.00000 -0.00000 0.00000 2.07364 A74 2.09917 -0.00000 -0.00000 0.00000 -0.00000 2.09917 A75 2.09104 -0.00000 -0.00000 0.00000 -0.00000 2.09104 A76 2.09886 0.00000 0.00000 -0.00000 0.00000 2.09886 A77 2.09329 0.00000 -0.00000 0.00000 -0.00000 2.09329 A78 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A79 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A80 2.09297 -0.00000 -0.00000 0.00000 -0.00000 2.09297 A81 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A82 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A83 2.09588 0.00000 -0.00000 0.00000 0.00000 2.09588 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00703 0.00000 -0.00000 0.00000 -0.00000 0.00703 D2 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D3 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D5 -2.81044 0.00000 -0.00000 -0.00000 -0.00000 -2.81044 D6 -0.73040 -0.00000 0.00000 -0.00000 -0.00000 -0.73040 D7 1.39089 -0.00000 -0.00000 -0.00000 -0.00000 1.39089 D8 3.10532 -0.00000 -0.00000 0.00000 0.00000 3.10532 D9 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D10 -0.98486 -0.00000 -0.00000 0.00000 -0.00000 -0.98486 D11 1.10143 -0.00000 -0.00000 0.00000 -0.00000 1.10143 D12 -3.12233 -0.00000 -0.00000 0.00000 -0.00000 -3.12233 D13 2.11175 -0.00000 -0.00000 0.00000 0.00000 2.11175 D14 -2.08514 -0.00000 -0.00000 0.00000 0.00000 -2.08514 D15 -0.02572 -0.00000 -0.00000 0.00000 0.00000 -0.02572 D16 -0.00529 -0.00000 -0.00000 0.00000 -0.00000 -0.00529 D17 -3.13949 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D18 -3.10565 -0.00000 0.00000 -0.00000 -0.00000 -3.10565 D19 0.04334 -0.00000 0.00000 -0.00000 -0.00000 0.04334 D20 -0.00805 0.00000 0.00000 -0.00000 -0.00000 -0.00805 D21 -3.12406 -0.00000 -0.00000 -0.00000 -0.00000 -3.12406 D22 0.00504 -0.00000 0.00000 0.00000 0.00000 0.00504 D23 -3.13749 -0.00000 -0.00000 0.00000 -0.00000 -3.13749 D24 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D25 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D26 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D27 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 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 -0.92381 -0.00000 -0.00001 0.00000 -0.00000 -0.92382 D31 1.24465 -0.00000 -0.00001 0.00000 -0.00000 1.24465 D32 -2.99029 -0.00000 -0.00001 0.00000 -0.00000 -2.99029 D33 -2.99435 -0.00000 -0.00001 0.00000 -0.00000 -2.99435 D34 -0.82588 -0.00000 -0.00001 0.00000 -0.00000 -0.82589 D35 1.22237 -0.00000 -0.00001 0.00000 -0.00000 1.22236 D36 1.17279 -0.00000 -0.00001 0.00000 -0.00000 1.17279 D37 -2.94193 -0.00000 -0.00001 0.00000 -0.00000 -2.94193 D38 -0.89368 -0.00000 -0.00001 0.00000 -0.00000 -0.89368 D39 1.16673 0.00000 0.00000 -0.00000 0.00000 1.16673 D40 -0.91777 -0.00000 0.00000 -0.00000 0.00000 -0.91777 D41 -3.01880 -0.00000 0.00000 -0.00000 0.00000 -3.01880 D42 -3.06523 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0.00000 -0.00000 0.00000 0.00000 0.00300 D79 0.00210 -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 0.00033 0.00000 -0.00000 -0.00000 -0.00000 0.00033 D86 3.13871 -0.00000 -0.00000 -0.00000 -0.00000 3.13870 D87 -3.14025 0.00000 0.00000 -0.00000 0.00000 -3.14025 D88 -0.00187 0.00000 0.00000 -0.00000 -0.00000 -0.00188 D89 -3.11782 -0.00000 -0.00003 -0.00001 -0.00003 -3.11785 D90 0.02404 -0.00000 -0.00003 -0.00001 -0.00003 0.02400 D91 0.02272 -0.00000 -0.00003 -0.00001 -0.00004 0.02269 D92 -3.11861 -0.00000 -0.00003 -0.00001 -0.00004 -3.11865 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 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D96 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D114 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 -0.00000 0.00000 3.14041 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 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=-2.538287D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750569 -1.701806 2.561312 2 9 0 -3.564244 -1.135638 1.728434 3 9 0 -6.998810 -1.092792 -1.443538 4 8 0 -0.864751 0.296256 -1.249972 5 7 0 -2.135499 2.031954 0.742220 6 7 0 1.550920 -1.020049 0.227146 7 7 0 -1.833444 2.739969 -0.366278 8 7 0 -3.515215 3.729892 0.759039 9 7 0 8.659174 0.912024 -1.677938 10 6 0 -1.554879 -0.207065 -0.135191 11 6 0 -0.884133 -1.560273 0.255159 12 6 0 -1.433957 0.798778 1.032351 13 6 0 -3.029926 -0.450654 -0.476125 14 6 0 -0.801615 -2.504723 -0.945161 15 6 0 0.479662 -1.381939 0.865320 16 6 0 -3.962320 -0.898748 0.460014 17 6 0 -3.507820 -0.232467 -1.769782 18 6 0 2.650892 -0.965772 1.052946 19 6 0 -5.297011 -1.122065 0.166950 20 6 0 -4.838949 -0.442704 -2.115100 21 6 0 -3.139724 2.632617 1.396875 22 6 0 2.402109 -1.304647 2.359955 23 6 0 -5.712470 -0.884492 -1.134361 24 6 0 3.947689 -0.566703 0.488193 25 6 0 -2.690712 3.745940 -0.313047 26 6 0 5.110918 -0.519205 1.271033 27 6 0 4.033268 -0.222337 -0.868526 28 6 0 6.322939 -0.139956 0.719961 29 6 0 5.240433 0.158436 -1.431408 30 6 0 6.394696 0.201842 -0.638247 31 6 0 7.643005 0.593359 -1.211430 32 1 0 -1.525472 -2.012171 1.018086 33 1 0 -0.376764 1.029768 1.186542 34 1 0 -1.850114 0.392422 1.954129 35 1 0 -0.146600 -2.087160 -1.711243 36 1 0 -1.792589 -2.665246 -1.377412 37 1 0 -0.401466 -3.472672 -0.632662 38 1 0 -1.066346 1.250148 -1.305921 39 1 0 -2.801653 0.105004 -2.520018 40 1 0 -5.984066 -1.468811 0.929554 41 1 0 -5.197511 -0.270210 -3.123564 42 1 0 -3.552428 2.246662 2.318677 43 1 0 3.084732 -1.344400 3.196725 44 1 0 -2.712081 4.513916 -1.074180 45 1 0 5.076432 -0.781638 2.323146 46 1 0 3.134865 -0.257773 -1.474200 47 1 0 7.216266 -0.107107 1.334348 48 1 0 5.295598 0.423046 -2.482035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430784 0.000000 3 F 8.744290 4.675412 0.000000 4 O 4.596455 4.267141 6.292345 0.000000 5 N 5.057613 3.612142 6.180079 2.931941 0.000000 6 N 2.560016 5.332178 8.711737 3.122499 4.813492 7 N 5.914159 4.733267 6.521622 2.773268 1.349552 8 N 7.137818 4.961403 6.343900 4.780266 2.187897 9 N 9.346089 12.853336 15.787549 9.553401 11.119189 10 C 3.849737 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087693 6.363441 2.390083 3.835002 12 C 3.655516 2.960510 6.377746 2.405311 1.448123 13 C 5.008348 2.369553 4.135248 2.417581 2.906494 14 C 3.917819 4.081007 6.375512 2.818223 5.020751 15 C 1.747024 4.142319 7.832112 3.016329 4.302195 16 C 5.222229 1.350359 3.589072 3.734571 3.464957 17 C 6.249097 3.613366 3.610208 2.745099 3.649798 18 C 2.535378 6.254043 9.968216 4.388154 5.656187 19 C 6.530107 2.332573 2.343213 4.864590 4.502658 20 C 7.395734 4.108258 2.353425 4.133856 4.647242 21 C 5.939488 3.806560 6.069528 4.199987 1.340835 22 C 1.710515 6.002062 10.143408 5.125118 5.860022 23 C 7.489785 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634856 11.128082 5.188978 6.619873 25 C 7.055657 5.362883 6.576553 4.014011 2.087965 26 C 4.698511 8.709055 12.423502 6.536746 7.700559 27 C 4.972799 8.080873 11.081294 4.940144 6.762397 28 C 6.072993 9.988233 13.529879 7.465508 8.732861 29 C 6.289768 9.443599 12.303040 6.109433 7.914486 30 C 6.761451 10.323300 13.480007 7.285787 8.832850 31 C 8.185782 11.714720 14.740412 8.513029 10.074991 32 H 2.767352 2.330127 6.071431 3.302950 4.099168 33 H 3.259198 3.891357 7.434654 2.590902 2.072425 34 H 3.393820 2.307412 6.345004 3.353573 2.058697 35 H 4.382708 4.941362 6.929157 2.531637 5.190597 36 H 4.786378 3.889053 5.438909 3.106061 5.164699 37 H 3.829441 4.586901 7.060191 3.847145 5.932797 38 H 5.193332 4.597693 6.379847 0.976566 2.439096 39 H 6.457768 4.491111 4.495514 2.324046 3.846960 40 H 6.933414 2.569971 2.608191 5.837224 5.205951 41 H 8.351463 5.192149 2.596884 4.754371 5.442441 42 H 5.845089 3.433436 6.097849 4.874726 2.130494 43 H 2.445364 6.812367 11.102845 6.169545 6.683949 44 H 7.990116 6.363827 7.067365 4.607840 3.129200 45 H 4.429054 8.668349 12.652912 7.016172 7.901112 46 H 4.904636 7.477003 10.168066 4.044026 6.158904 47 H 6.771538 10.836631 14.517459 8.493776 9.611540 48 H 7.113904 9.932489 12.430958 6.283625 8.258668 6 7 8 9 10 6 N 0.000000 7 N 5.093507 0.000000 8 N 6.964953 2.252696 0.000000 9 N 7.608517 10.731117 12.731653 0.000000 10 C 3.230823 2.969176 4.488006 10.390346 0.000000 11 C 2.494415 4.447410 5.929784 10.046085 1.559950 12 C 3.586917 2.425691 3.605241 10.451306 1.545800 13 C 4.669362 3.409356 4.386126 11.829467 1.533406 14 C 3.018771 5.376483 7.009875 10.085517 2.550037 15 C 1.298392 4.884406 6.488540 8.867629 2.553568 16 C 5.519488 4.295944 4.659789 12.928722 2.574581 17 C 5.495349 3.689002 4.700562 12.221049 2.546864 18 C 1.376529 5.987987 7.756064 6.861727 4.435743 19 C 6.848955 5.214972 5.202581 14.223791 3.864204 20 C 6.830071 4.713899 5.236746 13.572978 3.841964 21 C 6.059074 2.196953 1.323571 12.313769 3.594824 22 C 2.313956 6.459967 7.932480 7.769754 4.805018 23 C 7.391137 5.364095 5.450270 14.493692 4.329297 24 C 2.453197 6.714589 8.615627 5.392295 5.549433 25 C 6.402960 1.322769 1.352565 11.777687 4.116794 26 C 3.743545 7.843925 9.629493 4.830628 6.819658 27 C 2.828232 6.591344 8.674600 4.831245 5.636080 28 C 4.877459 8.717825 10.571969 3.509213 7.924380 29 C 4.213328 7.605166 9.706427 3.509482 6.927483 30 C 5.069921 8.615008 10.611592 2.590980 7.975965 31 C 6.464217 9.753221 11.756976 1.162659 9.295162 32 H 3.327774 4.959248 6.082554 10.933731 2.142270 33 H 2.972904 2.730926 4.162127 9.479836 2.159789 34 H 4.067502 3.300840 3.916569 11.131354 2.193584 35 H 2.788843 5.287301 7.161561 9.302573 2.828771 36 H 4.057132 5.499128 6.959142 11.051087 2.764466 37 H 3.250606 6.381100 7.969266 10.119949 3.498861 38 H 3.788689 1.921181 4.050944 9.738504 1.932031 39 H 5.268543 3.538230 4.939758 11.520024 2.709102 40 H 7.580948 6.051502 5.757675 15.062930 4.726879 41 H 7.571713 5.289683 5.822847 13.981961 4.712020 42 H 6.410153 3.226026 2.152633 12.918104 4.004055 43 H 3.358003 7.318847 8.674679 7.741330 5.824190 44 H 7.105730 2.102383 2.149514 11.943349 4.950604 45 H 4.108441 8.208599 9.829381 5.631448 7.095621 46 H 2.446329 5.907456 8.069225 5.650480 4.877418 47 H 5.844271 9.638217 11.411320 3.492060 8.893959 48 H 4.841983 7.788954 9.953402 3.492752 7.268682 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066686 0.000000 15 C 1.504672 2.906091 3.870914 2.485992 0.000000 16 C 3.155125 3.098674 1.395172 3.813624 4.486529 17 C 3.570321 3.635426 1.396258 3.628594 4.915797 18 C 3.672370 4.449725 5.905514 4.275583 2.218702 19 C 4.435459 4.400198 2.450309 4.832920 5.824535 20 C 4.744224 4.800177 2.441080 4.681960 6.168686 21 C 4.896074 2.530906 3.609259 6.110986 5.431314 22 C 3.910869 4.571907 6.187056 4.756871 2.436331 23 C 5.069544 5.082687 2.795985 5.174692 6.526000 24 C 4.938420 5.578778 7.044891 5.326004 3.582464 25 C 5.634047 3.474952 4.213438 6.560415 6.142879 26 C 6.168992 6.680527 8.326499 6.619052 4.728366 27 C 5.218580 5.877632 7.077769 5.347079 4.120560 28 C 7.360383 7.819735 9.434153 7.689215 5.975579 29 C 6.580940 7.143362 8.347597 6.620815 5.505693 30 C 7.542187 8.027144 9.448573 7.694582 6.305292 31 C 8.916339 9.352433 10.749051 8.998924 7.715451 32 H 1.094343 2.812474 2.633322 2.149632 2.107390 33 H 2.798787 1.093064 3.463434 4.149371 2.579337 34 H 2.762723 1.089948 2.829995 4.230683 3.124375 35 H 2.165248 4.184881 3.537971 1.091002 2.743759 36 H 2.170609 4.234977 2.692162 1.092994 3.440907 37 H 2.162975 4.699318 4.008229 1.093024 2.718732 38 H 3.220037 2.409645 2.727075 3.781440 3.745972 39 H 3.761866 3.869269 2.130343 3.645683 4.943536 40 H 5.145142 5.084881 3.426299 5.607625 6.464631 41 H 5.628966 5.707776 3.426356 5.390954 7.026908 42 H 5.086321 2.870353 3.919113 6.387118 5.615759 43 H 4.944826 5.449429 7.188717 5.797005 3.496176 44 H 6.481073 4.457951 5.010554 7.275151 6.979254 45 H 6.356978 6.822685 8.582453 6.942787 4.859620 46 H 4.565034 5.317258 6.248039 4.563392 3.713112 47 H 8.300169 8.702769 10.410585 8.673589 6.872191 48 H 7.043781 7.601249 8.608215 6.936124 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640078 6.814343 0.000000 19 C 1.384615 2.782718 7.998662 0.000000 20 C 2.758201 1.391168 8.149101 2.424687 0.000000 21 C 3.744985 4.286248 6.826268 4.501582 4.967790 22 C 6.654358 7.289140 1.372954 8.007438 8.555816 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917025 7.797102 1.469654 9.266936 9.165017 25 C 4.877268 4.314796 7.252510 5.542623 5.040542 26 C 9.117315 9.143928 2.509723 10.483674 10.510547 27 C 8.133386 7.594760 2.481071 9.430579 8.962073 28 C 10.316486 10.141559 3.778462 11.674485 11.520286 29 C 9.454405 8.763517 3.760529 10.734624 10.120412 30 C 10.473073 9.976414 4.270775 11.793943 11.348627 31 C 11.819631 11.195297 5.699077 13.125800 12.557438 32 H 2.736673 3.856068 4.305599 3.967522 4.822781 33 H 4.135605 4.487382 3.628599 5.466149 5.742831 34 H 2.891524 4.123832 4.787053 4.167587 5.117539 35 H 4.548230 3.839417 4.089525 5.566485 4.988535 36 H 3.347295 3.002397 5.342226 4.128854 3.842420 37 H 4.527549 4.630487 4.294498 5.489180 5.574010 38 H 4.015339 2.893806 4.928733 5.069051 4.213438 39 H 3.351904 1.084164 6.606277 3.866821 2.148143 40 H 2.152417 3.866103 8.650479 1.083440 3.410881 41 H 3.842238 2.165457 8.917650 3.400447 1.084121 42 H 3.676445 4.781587 7.099507 4.361401 5.342865 43 H 7.572921 8.328526 2.219766 8.915301 9.581924 44 H 5.763140 4.862634 7.956954 6.323492 5.493193 45 H 9.229518 9.525914 2.744185 10.600631 10.868656 46 H 7.383906 6.649306 2.668700 8.633476 8.001666 47 H 11.240637 11.165006 4.653937 12.608531 12.543505 48 H 9.803664 8.856476 4.628107 11.027595 10.178075 21 22 23 24 25 21 C 0.000000 22 C 6.865966 0.000000 23 C 5.039468 8.844951 0.000000 24 C 7.828971 2.537099 9.800630 0.000000 25 C 2.089243 7.654423 5.589855 7.956710 0.000000 26 C 8.833058 3.023296 11.093470 1.402923 9.031400 27 C 8.045783 3.775602 9.771823 1.402355 7.827367 28 C 9.883692 4.406699 12.200161 2.424385 9.869812 29 C 9.184105 4.956927 11.006453 2.425259 8.776330 30 C 10.047665 5.215312 12.165925 2.801316 9.757614 31 C 11.279587 6.619986 13.437213 4.229636 10.841198 32 H 4.931870 4.210356 4.841037 5.685566 6.023748 33 H 3.201143 3.814253 6.125417 4.662328 3.870492 34 H 2.644258 4.596318 5.107551 6.056683 4.134341 35 H 6.394958 4.866507 5.723470 4.890042 6.515559 36 H 6.130155 5.780539 4.312265 6.390239 6.560701 37 H 6.992255 4.638547 5.929345 5.349404 7.579654 38 H 3.676306 5.656483 5.115916 5.626752 3.139003 39 H 4.673883 7.271891 3.372240 7.419849 4.259043 40 H 5.013022 8.508874 2.162160 9.982403 6.291572 41 H 5.752848 9.428323 2.144633 9.837042 5.505680 42 H 1.081205 6.933255 5.137449 8.216901 3.149026 43 H 7.602630 1.080619 9.816343 2.947142 8.460840 44 H 3.135009 8.473718 6.176469 8.520929 1.081465 45 H 8.945408 2.725233 11.329842 2.165019 9.368937 46 H 7.481169 4.041487 8.876012 2.146418 7.163472 47 H 10.712447 5.065775 13.185259 3.407462 10.756769 48 H 9.543731 5.899328 11.167069 3.408624 8.917806 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136970 8.074133 7.515918 8.388943 33 H 5.702728 5.023888 6.817036 6.258257 7.061727 34 H 7.053627 6.554349 8.282837 7.860818 8.644862 35 H 6.244513 4.653926 7.180341 5.843041 7.012803 36 H 7.699230 6.337774 8.754305 7.578884 8.706216 37 H 6.537079 5.503379 7.625891 6.756772 7.725924 38 H 6.923141 5.325935 7.787048 6.401799 7.563854 39 H 8.796050 7.039228 9.685849 8.115607 9.387401 40 H 11.140782 10.253476 12.380314 11.584966 12.588997 41 H 11.208844 9.502356 12.145387 10.582901 11.865029 42 H 9.154297 8.590519 10.284684 9.784592 10.576861 43 H 2.914561 4.322616 4.251003 5.322140 5.296577 44 H 9.593312 8.244641 10.320322 9.074155 10.085505 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788795 0.000000 33 H 8.381970 3.255963 0.000000 34 H 10.009019 2.600699 1.779371 0.000000 35 H 8.253057 3.058782 4.262085 4.741860 0.000000 36 H 9.983811 2.497252 4.715034 4.522367 1.776205 37 H 9.032226 2.474151 4.856138 4.871244 1.774243 38 H 8.734592 4.031691 2.595469 3.460912 3.485376 39 H 10.537637 4.316162 4.524806 4.583234 3.536808 40 H 13.947524 4.492453 6.144166 4.647957 6.436783 41 H 13.010799 5.802720 6.595950 6.117770 5.550466 42 H 11.854653 4.892622 3.584328 2.543418 6.828026 43 H 6.630580 5.142603 4.653973 5.377109 5.922951 44 H 11.073275 6.955245 4.764856 5.186556 7.110678 45 H 4.579426 6.841237 5.857508 7.035028 6.727610 46 H 4.595303 5.568495 4.590081 6.084916 3.764420 47 H 2.674648 8.952501 7.679091 9.101258 8.210239 48 H 2.674653 8.044136 6.782496 8.410808 6.042580 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982820 4.816677 0.000000 39 H 3.161968 4.703486 2.407630 0.000000 40 H 4.931737 6.133628 6.047649 4.950171 0.000000 41 H 4.514282 6.281911 4.762546 2.499037 4.299195 42 H 6.394134 7.165874 4.506812 5.344468 4.652663 43 H 6.815836 5.598868 6.651086 8.332554 9.348724 44 H 7.244155 8.325831 3.662557 4.640795 7.107311 45 H 8.026552 6.781285 7.418355 9.290134 11.169105 46 H 5.484988 4.852773 4.466801 6.038840 9.507868 47 H 9.749727 8.557219 8.798569 10.735913 13.276553 48 H 7.810258 7.145162 6.522397 8.103584 11.935195 41 42 43 44 45 41 H 0.000000 42 H 6.217631 0.000000 43 H 10.473562 7.597276 0.000000 44 H 5.767599 4.166306 9.282431 0.000000 45 H 11.639678 9.144826 2.246488 10.012274 0.000000 46 H 8.494060 8.085666 4.795916 7.557499 4.296970 47 H 13.190961 11.066793 4.697755 11.212802 2.451857 48 H 10.535535 10.230346 6.345085 9.101658 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760233 0.0623326 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4219672323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2277 1739. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000485 -0.000002863 -0.000001916 2 9 0.000000321 -0.000002223 -0.000000730 3 9 -0.000000149 0.000001156 -0.000000198 4 8 -0.000000173 0.000001381 0.000000566 5 7 0.000000004 -0.000001007 0.000002645 6 7 0.000000085 -0.000000177 -0.000001295 7 7 -0.000000267 0.000000287 0.000003551 8 7 -0.000000149 -0.000001079 0.000004770 9 7 -0.000000287 0.000002477 -0.000000028 10 6 -0.000000037 0.000000037 0.000000065 11 6 0.000000168 -0.000000386 -0.000001573 12 6 0.000000058 -0.000001285 0.000001187 13 6 -0.000000018 0.000000304 0.000000082 14 6 0.000000016 0.000001019 -0.000002617 15 6 0.000000189 -0.000000986 -0.000001530 16 6 0.000000174 -0.000000810 -0.000000352 17 6 -0.000000256 0.000001772 0.000000282 18 6 0.000000249 -0.000001035 -0.000001290 19 6 0.000000037 -0.000000564 -0.000000506 20 6 -0.000000256 0.000002068 0.000000258 21 6 0.000000032 -0.000001832 0.000003532 22 6 0.000000389 -0.000002567 -0.000001743 23 6 -0.000000057 0.000000886 -0.000000080 24 6 0.000000071 -0.000000316 -0.000001088 25 6 -0.000000300 0.000000129 0.000004770 26 6 0.000000233 -0.000001135 -0.000001190 27 6 -0.000000108 0.000001241 -0.000000662 28 6 0.000000119 -0.000000397 -0.000001042 29 6 -0.000000126 0.000001986 -0.000000400 30 6 -0.000000068 0.000001129 -0.000000490 31 6 -0.000000302 0.000001845 -0.000000239 32 1 0.000000250 -0.000001293 -0.000001972 33 1 0.000000103 -0.000001407 0.000001330 34 1 0.000000220 -0.000002388 0.000000838 35 1 -0.000000094 0.000001925 -0.000002260 36 1 -0.000000029 0.000001425 -0.000002700 37 1 0.000000149 0.000000667 -0.000003803 38 1 -0.000000262 0.000001390 0.000001677 39 1 -0.000000364 0.000002669 0.000000606 40 1 0.000000234 -0.000001482 -0.000000744 41 1 -0.000000403 0.000003195 0.000000523 42 1 0.000000141 -0.000002927 0.000003202 43 1 0.000000523 -0.000003461 -0.000001861 44 1 -0.000000456 0.000001010 0.000005651 45 1 0.000000331 -0.000002348 -0.000001471 46 1 -0.000000206 0.000001880 -0.000000631 47 1 0.000000167 -0.000001073 -0.000001008 48 1 -0.000000381 0.000003165 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005651 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 0.000000107 RMS 0.000000022 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 1.41D-11 DEPred=-2.54D-11 R=-5.55D-01 Trust test=-5.55D-01 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-6.89897149D-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: 0.76896 0.23104 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 -0.00000 0.00000 0.00000 3.30140 R2 3.23241 -0.00000 0.00000 -0.00000 0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 0.00000 0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65394 0.00000 0.00000 -0.00000 0.00000 2.65394 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 -0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 -0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 -0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 -0.00000 -0.00000 0.00000 0.00000 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 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65114 -0.00000 -0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69913 -0.00000 0.00000 -0.00000 -0.00000 2.69913 A1 1.56373 -0.00000 0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 0.00000 0.00000 0.00000 0.00000 1.86931 A3 2.09774 0.00000 -0.00000 0.00000 0.00000 2.09774 A4 1.91096 -0.00000 0.00000 -0.00000 0.00000 1.91096 A5 2.27378 0.00000 0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A7 1.79351 0.00000 -0.00000 -0.00000 -0.00000 1.79351 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 1.90864 -0.00000 -0.00000 -0.00000 -0.00000 1.90863 A14 1.92468 -0.00000 -0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 -0.00000 -0.00000 0.00000 0.00000 1.94170 A16 1.96967 0.00000 0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 -0.00000 0.00000 0.00000 0.00000 1.92038 A19 1.90047 0.00000 -0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 -0.00000 0.00000 0.00000 1.87278 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 0.00000 0.00000 -0.00000 -0.00000 1.89321 A23 1.87753 0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 0.00000 0.00000 0.00000 0.00000 1.89622 A25 1.94583 0.00000 0.00000 0.00000 0.00000 1.94583 A26 1.90580 -0.00000 -0.00000 0.00000 0.00000 1.90580 A27 2.14683 -0.00000 -0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 0.00000 0.00000 0.00000 0.00000 2.10647 A29 2.02988 0.00000 0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 -0.00000 -0.00000 0.00000 0.00000 1.92527 A31 1.93063 0.00000 -0.00000 0.00000 0.00000 1.93063 A32 1.92005 0.00000 0.00000 0.00000 0.00000 1.92005 A33 1.89954 -0.00000 -0.00000 0.00000 0.00000 1.89954 A34 1.89642 -0.00000 0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 -0.00000 -0.00000 -0.00000 -0.00000 1.89118 A36 1.98258 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-0.00000 0.00000 -3.14140 D115 3.14041 0.00000 -0.00000 0.00000 0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D122 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 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 0.000014 0.000004 NO Predicted change in Energy=-1.923071D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701779 2.561320 2 9 0 -3.564247 -1.135643 1.728430 3 9 0 -6.998802 -1.092805 -1.443554 4 8 0 -0.864748 0.296268 -1.249963 5 7 0 -2.135513 2.031956 0.742228 6 7 0 1.550923 -1.020045 0.227148 7 7 0 -1.833455 2.739976 -0.366267 8 7 0 -3.515241 3.729884 0.759041 9 7 0 8.659184 0.911992 -1.677951 10 6 0 -1.554879 -0.207058 -0.135186 11 6 0 -0.884130 -1.560265 0.255164 12 6 0 -1.433966 0.798783 1.032359 13 6 0 -3.029924 -0.450652 -0.476126 14 6 0 -0.801611 -2.504715 -0.945155 15 6 0 0.479665 -1.381927 0.865325 16 6 0 -3.962319 -0.898752 0.460010 17 6 0 -3.507815 -0.232463 -1.769784 18 6 0 2.650896 -0.965762 1.052947 19 6 0 -5.297009 -1.122074 0.166940 20 6 0 -4.838942 -0.442705 -2.115107 21 6 0 -3.139747 2.632610 1.396877 22 6 0 2.402112 -1.304625 2.359959 23 6 0 -5.712464 -0.884500 -1.134372 24 6 0 3.947694 -0.566702 0.488191 25 6 0 -2.690730 3.745941 -0.313039 26 6 0 5.110925 -0.519216 1.271027 27 6 0 4.033271 -0.222333 -0.868528 28 6 0 6.322948 -0.139975 0.719953 29 6 0 5.240437 0.158431 -1.431412 30 6 0 6.394703 0.201825 -0.638254 31 6 0 7.643014 0.593334 -1.211440 32 1 0 -1.525468 -2.012164 1.018092 33 1 0 -0.376775 1.029777 1.186554 34 1 0 -1.850125 0.392423 1.954135 35 1 0 -0.146598 -2.087149 -1.711239 36 1 0 -1.792584 -2.665242 -1.377404 37 1 0 -0.401456 -3.472662 -0.632657 38 1 0 -1.066346 1.250159 -1.305910 39 1 0 -2.801647 0.105012 -2.520017 40 1 0 -5.984065 -1.468825 0.929541 41 1 0 -5.197501 -0.270211 -3.123571 42 1 0 -3.552455 2.246650 2.318675 43 1 0 3.084735 -1.344371 3.196729 44 1 0 -2.712099 4.513918 -1.074171 45 1 0 5.076440 -0.781652 2.323139 46 1 0 3.134866 -0.257761 -1.474199 47 1 0 7.216277 -0.107135 1.334337 48 1 0 5.295601 0.423043 -2.482039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430787 0.000000 3 F 8.744292 4.675413 0.000000 4 O 4.596446 4.267140 6.292346 0.000000 5 N 5.057603 3.612141 6.180077 2.931941 0.000000 6 N 2.560016 5.332183 8.711736 3.122499 4.813504 7 N 5.914147 4.733267 6.521623 2.773269 1.349552 8 N 7.137810 4.961399 6.343890 4.780265 2.187897 9 N 9.346088 12.853346 15.787548 9.553406 11.119220 10 C 3.849732 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087692 6.363440 2.390083 3.835002 12 C 3.655507 2.960509 6.377746 2.405311 1.448123 13 C 5.008347 2.369553 4.135248 2.417581 2.906492 14 C 3.917824 4.081001 6.375506 2.818226 5.020751 15 C 1.747025 4.142321 7.832112 3.016326 4.302197 16 C 5.222230 1.350359 3.589072 3.734571 3.464956 17 C 6.249096 3.613366 3.610208 2.745100 3.649796 18 C 2.535378 6.254050 9.968216 4.388151 5.656197 19 C 6.530110 2.332573 2.343213 4.864590 4.502657 20 C 7.395734 4.108258 2.353425 4.133857 4.647240 21 C 5.939481 3.806555 6.069520 4.199985 1.340835 22 C 1.710515 6.002068 10.143410 5.125111 5.860022 23 C 7.489787 3.587972 1.339272 4.990784 4.982160 24 C 3.975909 7.634863 11.128081 5.188978 6.619891 25 C 7.055646 5.362881 6.576549 4.014010 2.087965 26 C 4.698510 8.709065 12.423504 6.536748 7.700582 27 C 4.972799 8.080879 11.081291 4.940145 6.762414 28 C 6.072993 9.988243 13.529881 7.465511 8.732888 29 C 6.289768 9.443606 12.303037 6.109436 7.914508 30 C 6.761450 10.323309 13.480006 7.285791 8.832876 31 C 8.185782 11.714730 14.740411 8.513034 10.075020 32 H 2.767354 2.330126 6.071434 3.302950 4.099166 33 H 3.259185 3.891357 7.434653 2.590901 2.072425 34 H 3.393814 2.307411 6.345004 3.353573 2.058697 35 H 4.382714 4.941356 6.929147 2.531638 5.190598 36 H 4.786381 3.889044 5.438901 3.106069 5.164698 37 H 3.829449 4.586898 7.060187 3.847147 5.932797 38 H 5.193322 4.597693 6.379848 0.976566 2.439096 39 H 6.457765 4.491112 4.495514 2.324047 3.846959 40 H 6.933418 2.569971 2.608191 5.837224 5.205949 41 H 8.351463 5.192148 2.596884 4.754372 5.442439 42 H 5.845083 3.433429 6.097838 4.874724 2.130494 43 H 2.445364 6.812373 11.102848 6.169536 6.683947 44 H 7.990104 6.363825 7.067362 4.607840 3.129200 45 H 4.429052 8.668360 12.652915 7.016173 7.901135 46 H 4.904636 7.477006 10.168061 4.044025 6.158915 47 H 6.771538 10.836643 14.517461 8.493780 9.611569 48 H 7.113904 9.932495 12.430953 6.283628 8.258689 6 7 8 9 10 6 N 0.000000 7 N 5.093517 0.000000 8 N 6.964966 2.252696 0.000000 9 N 7.608518 10.731147 12.731696 0.000000 10 C 3.230826 2.969177 4.488004 10.390355 0.000000 11 C 2.494415 4.447411 5.929782 10.046085 1.559951 12 C 3.586929 2.425691 3.605241 10.451329 1.545800 13 C 4.669364 3.409357 4.386120 11.829472 1.533406 14 C 3.018767 5.376486 7.009872 10.085509 2.550037 15 C 1.298392 4.884406 6.488542 8.867629 2.553567 16 C 5.519490 4.295944 4.659782 12.928728 2.574581 17 C 5.495348 3.689002 4.700554 12.221050 2.546864 18 C 1.376529 5.987994 7.756077 6.861727 4.435745 19 C 6.848956 5.214973 5.202574 14.223795 3.864203 20 C 6.830069 4.713900 5.236737 13.572977 3.841964 21 C 6.059087 2.196953 1.323571 12.313808 3.594821 22 C 2.313956 6.459964 7.932483 7.769753 4.805016 23 C 7.391136 5.364096 5.450261 14.493692 4.329297 24 C 2.453197 6.714604 8.615649 5.392295 5.549437 25 C 6.402971 1.322769 1.352565 11.777725 4.116793 26 C 3.743545 7.843945 9.629524 4.830628 6.819664 27 C 2.828233 6.591359 8.674620 4.831245 5.636084 28 C 4.877458 8.717850 10.572006 3.509213 7.924388 29 C 4.213329 7.605186 9.706455 3.509482 6.927489 30 C 5.069921 8.615032 10.611628 2.590980 7.975972 31 C 6.464217 9.753249 11.757015 1.162659 9.295170 32 H 3.327773 4.959248 6.082551 10.933731 2.142270 33 H 2.972919 2.730925 4.162129 9.479863 2.159789 34 H 4.067515 3.300840 3.916568 11.131377 2.193584 35 H 2.788840 5.287303 7.161558 9.302567 2.828770 36 H 4.057129 5.499132 6.959137 11.051080 2.764467 37 H 3.250597 6.381101 7.969263 10.119932 3.498861 38 H 3.788693 1.921182 4.050944 9.738517 1.932031 39 H 5.268542 3.538230 4.939751 11.520023 2.709103 40 H 7.580950 6.051502 5.757668 15.062935 4.726879 41 H 7.571710 5.289684 5.822837 13.981957 4.712020 42 H 6.410168 3.226026 2.152633 12.918144 4.004051 43 H 3.358003 7.318840 8.674680 7.741328 5.824187 44 H 7.105740 2.102383 2.149514 11.943387 4.950603 45 H 4.108440 8.208618 9.829412 5.631448 7.095626 46 H 2.446330 5.907466 8.069238 5.650480 4.877421 47 H 5.844271 9.638244 11.411361 3.492060 8.893967 48 H 4.841984 7.788974 9.953428 3.492752 7.268688 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066683 0.000000 15 C 1.504671 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098673 1.395172 3.813618 4.486531 17 C 3.570321 3.635426 1.396258 3.628592 4.915796 18 C 3.672370 4.449735 5.905516 4.275581 2.218702 19 C 4.435459 4.400197 2.450309 4.832914 5.824536 20 C 4.744224 4.800176 2.441080 4.681956 6.168686 21 C 4.896072 2.530906 3.609253 6.110982 5.431316 22 C 3.910869 4.571908 6.187056 4.756872 2.436331 23 C 5.069544 5.082687 2.795985 5.174686 6.526000 24 C 4.938420 5.578793 7.044893 5.325999 3.582464 25 C 5.634046 3.474952 4.213435 6.560414 6.142880 26 C 6.168991 6.680545 8.326504 6.619044 4.728365 27 C 5.218580 5.877647 7.077770 5.347075 4.120561 28 C 7.360382 7.819756 9.434158 7.689207 5.975578 29 C 6.580940 7.143380 8.347600 6.620810 5.505693 30 C 7.542187 8.027165 9.448577 7.694575 6.305292 31 C 8.916339 9.352455 10.749055 8.998916 7.715451 32 H 1.094343 2.812472 2.633324 2.149631 2.107390 33 H 2.798788 1.093064 3.463434 4.149374 2.579340 34 H 2.762723 1.089948 2.829995 4.230683 3.124379 35 H 2.165248 4.184883 3.537965 1.091002 2.743760 36 H 2.170609 4.234977 2.692160 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781443 3.745969 39 H 3.761867 3.869269 2.130344 3.645683 4.943534 40 H 5.145141 5.084881 3.426299 5.607618 6.464632 41 H 5.628966 5.707775 3.426356 5.390951 7.026906 42 H 5.086319 2.870353 3.919105 6.387112 5.615762 43 H 4.944826 5.449428 7.188717 5.797007 3.496177 44 H 6.481073 4.457951 5.010552 7.275151 6.979254 45 H 6.356977 6.822703 8.582457 6.942778 4.859619 46 H 4.565035 5.317268 6.248038 4.563391 3.713114 47 H 8.300168 8.702791 10.410591 8.673580 6.872191 48 H 7.043782 7.601266 8.608216 6.936120 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640081 6.814342 0.000000 19 C 1.384615 2.782718 7.998664 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744979 4.286241 6.826281 4.501575 4.967782 22 C 6.654361 7.289139 1.372954 8.007441 8.555815 23 C 2.367543 2.385241 8.645042 1.386527 1.385664 24 C 7.917029 7.797100 1.469654 9.266939 9.165015 25 C 4.877265 4.314792 7.252519 5.542620 5.040537 26 C 9.117322 9.143929 2.509722 10.483679 10.510547 27 C 8.133389 7.594757 2.481071 9.430580 8.962069 28 C 10.316493 10.141560 3.778462 11.674491 11.520286 29 C 9.454408 8.763515 3.760529 10.734625 10.120409 30 C 10.473078 9.976414 4.270775 11.793947 11.348625 31 C 11.819637 11.195297 5.699077 13.125804 12.557436 32 H 2.736674 3.856071 4.305599 3.967523 4.822784 33 H 4.135604 4.487382 3.628611 5.466149 5.742831 34 H 2.891524 4.123832 4.787065 4.167587 5.117538 35 H 4.548223 3.839409 4.089524 5.566476 4.988526 36 H 3.347287 3.002398 5.342224 4.128845 3.842417 37 H 4.527546 4.630487 4.294492 5.489176 5.574009 38 H 4.015340 2.893807 4.928733 5.069051 4.213439 39 H 3.351904 1.084164 6.606274 3.866821 2.148142 40 H 2.152417 3.866103 8.650482 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400446 1.084121 42 H 3.676436 4.781578 7.099523 4.361391 5.342855 43 H 7.572924 8.328523 2.219766 8.915305 9.581923 44 H 5.763138 4.862631 7.956962 6.323490 5.493189 45 H 9.229525 9.525915 2.744184 10.600638 10.868657 46 H 7.383906 6.649302 2.668700 8.633474 8.001661 47 H 11.240645 11.165008 4.653936 12.608538 12.543507 48 H 9.803666 8.856474 4.628107 11.027595 10.178070 21 22 23 24 25 21 C 0.000000 22 C 6.865970 0.000000 23 C 5.039460 8.844953 0.000000 24 C 7.828993 2.537099 9.800630 0.000000 25 C 2.089243 7.654422 5.589852 7.956729 0.000000 26 C 8.833088 3.023295 11.093472 1.402923 9.031426 27 C 8.045803 3.775601 9.771821 1.402355 7.827385 28 C 9.883727 4.406698 12.200163 2.424385 9.869843 29 C 9.184131 4.956927 11.006451 2.425259 8.776354 30 C 10.047697 5.215311 12.165925 2.801316 9.757644 31 C 11.279623 6.619985 13.437214 4.229636 10.841233 32 H 4.931866 4.210356 4.841039 5.685565 6.023746 33 H 3.201144 3.814253 6.125417 4.662348 3.870493 34 H 2.644258 4.596322 5.107551 6.056700 4.134341 35 H 6.394955 4.866510 5.723460 4.890039 6.515559 36 H 6.130149 5.780539 4.312258 6.390235 6.560701 37 H 6.992252 4.638548 5.929342 5.349393 7.579654 38 H 3.676305 5.656476 5.115917 5.626756 3.139003 39 H 4.673877 7.271887 3.372240 7.419846 4.259039 40 H 5.013015 8.508878 2.162160 9.982406 6.291569 41 H 5.752840 9.428321 2.144633 9.837038 5.505675 42 H 1.081205 6.933262 5.137438 8.216925 3.149026 43 H 7.602632 1.080619 9.816345 2.947142 8.460836 44 H 3.135009 8.473715 6.176466 8.520946 1.081465 45 H 8.945439 2.725232 11.329846 2.165018 9.368963 46 H 7.481182 4.041488 8.876008 2.146418 7.163483 47 H 10.712485 5.065774 13.185262 3.407462 10.756804 48 H 9.543755 5.899327 11.167066 3.408624 8.917830 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136970 8.074132 7.515918 8.388942 33 H 5.702751 5.023907 6.817061 6.258279 7.061752 34 H 7.053647 6.554365 8.282860 7.860836 8.644883 35 H 6.244508 4.653924 7.180335 5.843037 7.012797 36 H 7.699224 6.337771 8.754298 7.578880 8.706210 37 H 6.537064 5.503370 7.625875 6.756760 7.725909 38 H 6.923148 5.325940 7.787057 6.401807 7.563864 39 H 8.796048 7.039224 9.685848 8.115604 9.387399 40 H 11.140788 10.253478 12.380320 11.584968 12.589001 41 H 11.208842 9.502350 12.145385 10.582896 11.865025 42 H 9.154329 8.590540 10.284720 9.784619 10.576895 43 H 2.914560 4.322616 4.251002 5.322139 5.296576 44 H 9.593336 8.244658 10.320353 9.074179 10.085535 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159063 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.381997 3.255961 0.000000 34 H 10.009042 2.600696 1.779371 0.000000 35 H 8.253051 3.058782 4.262090 4.741861 0.000000 36 H 9.983805 2.497251 4.715036 4.522365 1.776206 37 H 9.032210 2.474152 4.856140 4.871244 1.774243 38 H 8.734604 4.031691 2.595468 3.460912 3.485378 39 H 10.537636 4.316165 4.524806 4.583234 3.536803 40 H 13.947529 4.492454 6.144166 4.647956 6.436774 41 H 13.010794 5.802723 6.595949 6.117770 5.550456 42 H 11.854691 4.892616 3.584330 2.543418 6.828022 43 H 6.630578 5.142604 4.653970 5.377112 5.922954 44 H 11.073310 6.955243 4.764856 5.186555 7.110678 45 H 4.579426 6.841235 5.857530 7.035049 6.727604 46 H 4.595302 5.568497 4.590096 6.084927 3.764420 47 H 2.674648 8.952499 7.679117 9.101282 8.210232 48 H 2.674653 8.044136 6.782518 8.410825 6.042576 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982826 4.816678 0.000000 39 H 3.161974 4.703487 2.407631 0.000000 40 H 4.931726 6.133624 6.047650 4.950171 0.000000 41 H 4.514281 6.281910 4.762547 2.499037 4.299195 42 H 6.394125 7.165869 4.506811 5.344461 4.652652 43 H 6.815837 5.598871 6.651077 8.332550 9.348730 44 H 7.244157 8.325831 3.662558 4.640792 7.107308 45 H 8.026545 6.781269 7.418361 9.290134 11.169113 46 H 5.484988 4.852768 4.466803 6.038834 9.507867 47 H 9.749719 8.557201 8.798579 10.735914 13.276561 48 H 7.810255 7.145152 6.522405 8.103580 11.935195 41 42 43 44 45 41 H 0.000000 42 H 6.217621 0.000000 43 H 10.473559 7.597282 0.000000 44 H 5.767595 4.166306 9.282425 0.000000 45 H 11.639677 9.144860 2.246487 10.012299 0.000000 46 H 8.494052 8.085680 4.795916 7.557509 4.296970 47 H 13.190959 11.066834 4.697754 11.212836 2.451857 48 H 10.535528 10.230371 6.345084 9.101682 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760237 0.0623325 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4218101260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3345 1630. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000453 -0.000002934 -0.000001994 2 9 0.000000285 -0.000002238 -0.000000708 3 9 -0.000000118 0.000001158 -0.000000171 4 8 -0.000000230 0.000001318 0.000000555 5 7 -0.000000040 -0.000001029 0.000002745 6 7 0.000000133 -0.000000165 -0.000001260 7 7 -0.000000260 0.000000229 0.000003467 8 7 -0.000000144 -0.000001101 0.000004859 9 7 -0.000000319 0.000002470 -0.000000031 10 6 0.000000017 0.000000021 0.000000107 11 6 0.000000102 -0.000000348 -0.000001521 12 6 0.000000078 -0.000001248 0.000001247 13 6 -0.000000073 0.000000329 -0.000000085 14 6 0.000000052 0.000000981 -0.000002666 15 6 0.000000194 -0.000000984 -0.000001506 16 6 0.000000077 -0.000000820 -0.000000357 17 6 -0.000000204 0.000001750 0.000000364 18 6 0.000000158 -0.000001067 -0.000001386 19 6 0.000000170 -0.000000566 -0.000000384 20 6 -0.000000273 0.000002070 0.000000274 21 6 0.000000035 -0.000001866 0.000003562 22 6 0.000000417 -0.000002536 -0.000001681 23 6 -0.000000129 0.000000908 -0.000000185 24 6 0.000000124 -0.000000316 -0.000001059 25 6 -0.000000290 0.000000179 0.000004749 26 6 0.000000200 -0.000001121 -0.000001174 27 6 -0.000000130 0.000001236 -0.000000732 28 6 0.000000069 -0.000000458 -0.000000744 29 6 -0.000000318 0.000001946 -0.000000479 30 6 -0.000000159 0.000001134 -0.000000560 31 6 -0.000000031 0.000001926 -0.000000320 32 1 0.000000292 -0.000001274 -0.000001992 33 1 0.000000077 -0.000001398 0.000001339 34 1 0.000000257 -0.000002370 0.000000780 35 1 -0.000000095 0.000001926 -0.000002256 36 1 -0.000000002 0.000001441 -0.000002680 37 1 0.000000136 0.000000680 -0.000003798 38 1 -0.000000266 0.000001409 0.000001673 39 1 -0.000000338 0.000002665 0.000000615 40 1 0.000000203 -0.000001482 -0.000000758 41 1 -0.000000421 0.000003196 0.000000495 42 1 0.000000169 -0.000002889 0.000003141 43 1 0.000000514 -0.000003463 -0.000001847 44 1 -0.000000450 0.000001035 0.000005611 45 1 0.000000402 -0.000002320 -0.000001494 46 1 -0.000000172 0.000001864 -0.000000601 47 1 0.000000207 -0.000001050 -0.000000996 48 1 -0.000000359 0.000003173 -0.000000161 ------------------------------------------------------------------- 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 0.000000170 RMS 0.000000026 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 2.14D-11 DEPred=-1.92D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.01710330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63831 0.36169 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 0.00000 -0.00000 0.00000 0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 -0.00000 -0.00000 -0.00000 2.65394 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 0.00000 -0.00000 0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 -0.00000 -0.00000 2.61654 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 0.000068 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.979417D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750569 -1.701805 2.561313 2 9 0 -3.564244 -1.135637 1.728434 3 9 0 -6.998810 -1.092793 -1.443537 4 8 0 -0.864750 0.296255 -1.249972 5 7 0 -2.135498 2.031955 0.742218 6 7 0 1.550919 -1.020049 0.227147 7 7 0 -1.833443 2.739968 -0.366281 8 7 0 -3.515213 3.729894 0.759035 9 7 0 8.659172 0.912028 -1.677938 10 6 0 -1.554879 -0.207065 -0.135191 11 6 0 -0.884133 -1.560273 0.255160 12 6 0 -1.433957 0.798778 1.032350 13 6 0 -3.029925 -0.450654 -0.476125 14 6 0 -0.801616 -2.504724 -0.945159 15 6 0 0.479662 -1.381939 0.865321 16 6 0 -3.962320 -0.898748 0.460015 17 6 0 -3.507820 -0.232468 -1.769782 18 6 0 2.650892 -0.965772 1.052947 19 6 0 -5.297011 -1.122065 0.166950 20 6 0 -4.838949 -0.442705 -2.115100 21 6 0 -3.139723 2.632619 1.396873 22 6 0 2.402109 -1.304647 2.359956 23 6 0 -5.712470 -0.884493 -1.134361 24 6 0 3.947689 -0.566703 0.488194 25 6 0 -2.690710 3.745940 -0.313051 26 6 0 5.110919 -0.519213 1.271031 27 6 0 4.033265 -0.222328 -0.868524 28 6 0 6.322940 -0.139964 0.719959 29 6 0 5.240430 0.158446 -1.431406 30 6 0 6.394695 0.201843 -0.638247 31 6 0 7.643004 0.593361 -1.211430 32 1 0 -1.525472 -2.012170 1.018088 33 1 0 -0.376764 1.029768 1.186541 34 1 0 -1.850114 0.392423 1.954129 35 1 0 -0.146600 -2.087162 -1.711241 36 1 0 -1.792589 -2.665247 -1.377409 37 1 0 -0.401467 -3.472673 -0.632659 38 1 0 -1.066345 1.250147 -1.305922 39 1 0 -2.801653 0.105002 -2.520019 40 1 0 -5.984066 -1.468811 0.929554 41 1 0 -5.197511 -0.270212 -3.123564 42 1 0 -3.552428 2.246665 2.318675 43 1 0 3.084732 -1.344398 3.196726 44 1 0 -2.712079 4.513915 -1.074185 45 1 0 5.076435 -0.781654 2.323142 46 1 0 3.134861 -0.257758 -1.474195 47 1 0 7.216269 -0.107121 1.334344 48 1 0 5.295593 0.423063 -2.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430784 0.000000 3 F 8.744290 4.675412 0.000000 4 O 4.596455 4.267141 6.292345 0.000000 5 N 5.057614 3.612143 6.180079 2.931941 0.000000 6 N 2.560016 5.332178 8.711736 3.122499 4.813492 7 N 5.914159 4.733268 6.521622 2.773268 1.349552 8 N 7.137819 4.961404 6.343901 4.780266 2.187897 9 N 9.346089 12.853335 15.787548 9.553399 11.119186 10 C 3.849737 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087693 6.363441 2.390083 3.835002 12 C 3.655517 2.960510 6.377746 2.405311 1.448123 13 C 5.008348 2.369553 4.135248 2.417581 2.906494 14 C 3.917819 4.081006 6.375511 2.818223 5.020751 15 C 1.747024 4.142319 7.832112 3.016329 4.302195 16 C 5.222229 1.350359 3.589072 3.734571 3.464958 17 C 6.249098 3.613366 3.610208 2.745099 3.649798 18 C 2.535378 6.254043 9.968216 4.388153 5.656187 19 C 6.530107 2.332573 2.343213 4.864590 4.502659 20 C 7.395735 4.108258 2.353425 4.133856 4.647242 21 C 5.939489 3.806561 6.069529 4.199987 1.340835 22 C 1.710515 6.002062 10.143408 5.125118 5.860022 23 C 7.489785 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634856 11.128081 5.188978 6.619873 25 C 7.055657 5.362884 6.576554 4.014010 2.087965 26 C 4.698511 8.709056 12.423503 6.536748 7.700563 27 C 4.972799 8.080871 11.081292 4.940140 6.762390 28 C 6.072994 9.988233 13.529879 7.465508 8.732864 29 C 6.289768 9.443597 12.303038 6.109430 7.914480 30 C 6.761451 10.323299 13.480006 7.285786 8.832847 31 C 8.185782 11.714719 14.740411 8.513028 10.074989 32 H 2.767352 2.330127 6.071431 3.302950 4.099168 33 H 3.259198 3.891357 7.434654 2.590902 2.072425 34 H 3.393821 2.307412 6.345003 3.353574 2.058697 35 H 4.382708 4.941362 6.929157 2.531637 5.190597 36 H 4.786377 3.889053 5.438908 3.106062 5.164699 37 H 3.829441 4.586901 7.060191 3.847145 5.932797 38 H 5.193333 4.597693 6.379847 0.976566 2.439096 39 H 6.457768 4.491111 4.495514 2.324046 3.846960 40 H 6.933415 2.569971 2.608191 5.837224 5.205951 41 H 8.351464 5.192149 2.596884 4.754371 5.442441 42 H 5.845090 3.433438 6.097850 4.874726 2.130494 43 H 2.445364 6.812367 11.102845 6.169544 6.683949 44 H 7.990116 6.363828 7.067366 4.607839 3.129200 45 H 4.429054 8.668352 12.652914 7.016175 7.901120 46 H 4.904635 7.476999 10.168063 4.044019 6.158892 47 H 6.771539 10.836633 14.517460 8.493778 9.611545 48 H 7.113903 9.932486 12.430955 6.283620 8.258658 6 7 8 9 10 6 N 0.000000 7 N 5.093506 0.000000 8 N 6.964953 2.252696 0.000000 9 N 7.608517 10.731113 12.731649 0.000000 10 C 3.230822 2.969176 4.488006 10.390345 0.000000 11 C 2.494415 4.447410 5.929784 10.046085 1.559950 12 C 3.586917 2.425691 3.605241 10.451304 1.545800 13 C 4.669362 3.409356 4.386127 11.829466 1.533406 14 C 3.018772 5.376483 7.009875 10.085518 2.550037 15 C 1.298392 4.884405 6.488540 8.867629 2.553568 16 C 5.519488 4.295944 4.659790 12.928720 2.574581 17 C 5.495349 3.689001 4.700562 12.221048 2.546864 18 C 1.376529 5.987987 7.756063 6.861727 4.435743 19 C 6.848955 5.214972 5.202583 14.223790 3.864204 20 C 6.830071 4.713899 5.236747 13.572977 3.841964 21 C 6.059074 2.196953 1.323571 12.313766 3.594824 22 C 2.313956 6.459968 7.932481 7.769754 4.805018 23 C 7.391137 5.364095 5.450271 14.493690 4.329297 24 C 2.453196 6.714588 8.615626 5.392295 5.549432 25 C 6.402959 1.322769 1.352565 11.777683 4.116794 26 C 3.743545 7.843929 9.629497 4.830628 6.819660 27 C 2.828232 6.591336 8.674591 4.831245 5.636077 28 C 4.877458 8.717828 10.571972 3.509213 7.924381 29 C 4.213328 7.605158 9.706418 3.509482 6.927480 30 C 5.069921 8.615005 10.611589 2.590980 7.975964 31 C 6.464216 9.753218 11.756972 1.162659 9.295161 32 H 3.327774 4.959248 6.082555 10.933731 2.142270 33 H 2.972903 2.730926 4.162127 9.479834 2.159789 34 H 4.067503 3.300840 3.916569 11.131353 2.193584 35 H 2.788844 5.287300 7.161561 9.302574 2.828771 36 H 4.057133 5.499128 6.959142 11.051087 2.764466 37 H 3.250606 6.381099 7.969266 10.119950 3.498861 38 H 3.788689 1.921180 4.050944 9.738501 1.932031 39 H 5.268543 3.538229 4.939758 11.520022 2.709102 40 H 7.580948 6.051502 5.757676 15.062929 4.726879 41 H 7.571713 5.289683 5.822847 13.981960 4.712020 42 H 6.410153 3.226026 2.152633 12.918102 4.004055 43 H 3.358003 7.318847 8.674679 7.741330 5.824190 44 H 7.105729 2.102383 2.149514 11.943344 4.950604 45 H 4.108441 8.208608 9.829390 5.631448 7.095624 46 H 2.446329 5.907443 8.069211 5.650480 4.877413 47 H 5.844271 9.638222 11.411326 3.492060 8.893961 48 H 4.841983 7.788941 9.953389 3.492752 7.268678 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066686 0.000000 15 C 1.504672 2.906091 3.870913 2.485992 0.000000 16 C 3.155125 3.098674 1.395172 3.813623 4.486529 17 C 3.570321 3.635426 1.396258 3.628594 4.915797 18 C 3.672370 4.449725 5.905514 4.275583 2.218702 19 C 4.435459 4.400198 2.450309 4.832920 5.824535 20 C 4.744224 4.800177 2.441080 4.681960 6.168686 21 C 4.896074 2.530906 3.609259 6.110986 5.431314 22 C 3.910869 4.571907 6.187056 4.756871 2.436331 23 C 5.069544 5.082687 2.795985 5.174692 6.526000 24 C 4.938420 5.578778 7.044890 5.326004 3.582464 25 C 5.634047 3.474952 4.213438 6.560415 6.142879 26 C 6.168991 6.680530 8.326500 6.619050 4.728366 27 C 5.218580 5.877627 7.077766 5.347082 4.120560 28 C 7.360382 7.819737 9.434153 7.689214 5.975579 29 C 6.580940 7.143358 8.347595 6.620817 5.505692 30 C 7.542186 8.027143 9.448572 7.694582 6.305292 31 C 8.916339 9.352431 10.749050 8.998924 7.715451 32 H 1.094343 2.812474 2.633322 2.149632 2.107390 33 H 2.798787 1.093064 3.463434 4.149371 2.579337 34 H 2.762723 1.089948 2.829994 4.230683 3.124375 35 H 2.165248 4.184881 3.537970 1.091002 2.743759 36 H 2.170609 4.234977 2.692162 1.092994 3.440907 37 H 2.162975 4.699318 4.008229 1.093024 2.718732 38 H 3.220037 2.409645 2.727075 3.781440 3.745972 39 H 3.761867 3.869269 2.130343 3.645683 4.943536 40 H 5.145142 5.084881 3.426299 5.607625 6.464631 41 H 5.628966 5.707775 3.426356 5.390954 7.026908 42 H 5.086322 2.870353 3.919113 6.387118 5.615759 43 H 4.944826 5.449430 7.188717 5.797005 3.496176 44 H 6.481073 4.457951 5.010554 7.275151 6.979254 45 H 6.356978 6.822691 8.582455 6.942783 4.859620 46 H 4.565033 5.317249 6.248035 4.563396 3.713112 47 H 8.300169 8.702773 10.410586 8.673586 6.872191 48 H 7.043781 7.601242 8.608211 6.936128 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640078 6.814343 0.000000 19 C 1.384615 2.782718 7.998661 0.000000 20 C 2.758201 1.391168 8.149101 2.424687 0.000000 21 C 3.744986 4.286248 6.826268 4.501583 4.967791 22 C 6.654358 7.289140 1.372954 8.007438 8.555816 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917025 7.797101 1.469654 9.266936 9.165016 25 C 4.877268 4.314796 7.252509 5.542624 5.040542 26 C 9.117316 9.143929 2.509723 10.483675 10.510548 27 C 8.133384 7.594757 2.481071 9.430577 8.962071 28 C 10.316487 10.141559 3.778462 11.674486 11.520286 29 C 9.454402 8.763515 3.760529 10.734622 10.120410 30 C 10.473072 9.976413 4.270775 11.793942 11.348626 31 C 11.819630 11.195295 5.699077 13.125799 12.557437 32 H 2.736673 3.856068 4.305599 3.967521 4.822781 33 H 4.135604 4.487383 3.628599 5.466149 5.742831 34 H 2.891524 4.123832 4.787054 4.167586 5.117538 35 H 4.548230 3.839416 4.089525 5.566484 4.988535 36 H 3.347294 3.002397 5.342226 4.128854 3.842420 37 H 4.527549 4.630487 4.294498 5.489179 5.574010 38 H 4.015339 2.893806 4.928733 5.069051 4.213438 39 H 3.351904 1.084164 6.606277 3.866821 2.148143 40 H 2.152417 3.866103 8.650478 1.083440 3.410881 41 H 3.842238 2.165457 8.917650 3.400447 1.084121 42 H 3.676446 4.781587 7.099507 4.361403 5.342866 43 H 7.572921 8.328526 2.219766 8.915301 9.581924 44 H 5.763141 4.862634 7.956954 6.323493 5.493193 45 H 9.229520 9.525916 2.744185 10.600633 10.868658 46 H 7.383902 6.649302 2.668700 8.633473 8.001663 47 H 11.240639 11.165007 4.653937 12.608532 12.543507 48 H 9.803661 8.856472 4.628107 11.027592 10.178071 21 22 23 24 25 21 C 0.000000 22 C 6.865966 0.000000 23 C 5.039469 8.844951 0.000000 24 C 7.828970 2.537099 9.800629 0.000000 25 C 2.089243 7.654423 5.589856 7.956709 0.000000 26 C 8.833062 3.023296 11.093471 1.402923 9.031405 27 C 8.045776 3.775601 9.771821 1.402355 7.827359 28 C 9.883695 4.406699 12.200161 2.424385 9.869815 29 C 9.184098 4.956927 11.006451 2.425259 8.776321 30 C 10.047662 5.215312 12.165924 2.801316 9.757611 31 C 11.279584 6.619986 13.437212 4.229636 10.841194 32 H 4.931871 4.210356 4.841037 5.685566 6.023748 33 H 3.201142 3.814254 6.125417 4.662328 3.870492 34 H 2.644258 4.596319 5.107550 6.056683 4.134341 35 H 6.394958 4.866507 5.723470 4.890042 6.515559 36 H 6.130155 5.780538 4.312264 6.390239 6.560701 37 H 6.992256 4.638547 5.929345 5.349404 7.579654 38 H 3.676306 5.656483 5.115916 5.626751 3.139003 39 H 4.673883 7.271891 3.372240 7.419848 4.259043 40 H 5.013023 8.508874 2.162160 9.982402 6.291573 41 H 5.752849 9.428323 2.144633 9.837041 5.505680 42 H 1.081205 6.933255 5.137450 8.216900 3.149026 43 H 7.602630 1.080619 9.816343 2.947142 8.460840 44 H 3.135009 8.473718 6.176470 8.520928 1.081465 45 H 8.945417 2.725233 11.329844 2.165019 9.368947 46 H 7.481157 4.041487 8.876009 2.146418 7.163458 47 H 10.712453 5.065775 13.185260 3.407462 10.756775 48 H 9.543720 5.899328 11.167066 3.408624 8.917792 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136970 8.074133 7.515918 8.388943 33 H 5.702732 5.023883 6.817038 6.258252 7.061726 34 H 7.053630 6.554345 8.282840 7.860815 8.644861 35 H 6.244511 4.653929 7.180339 5.843043 7.012803 36 H 7.699229 6.337776 8.754304 7.578886 8.706216 37 H 6.537076 5.503383 7.625889 6.756775 7.725925 38 H 6.923143 5.325929 7.787050 6.401794 7.563852 39 H 8.796051 7.039225 9.685849 8.115604 9.387400 40 H 11.140783 10.253474 12.380314 11.584964 12.588996 41 H 11.208845 9.502354 12.145388 10.582899 11.865028 42 H 9.154301 8.590512 10.284687 9.784585 10.576859 43 H 2.914561 4.322616 4.251003 5.322140 5.296577 44 H 9.593316 8.244632 10.320325 9.074145 10.085501 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788795 0.000000 33 H 8.381969 3.255963 0.000000 34 H 10.009018 2.600699 1.779371 0.000000 35 H 8.253057 3.058782 4.262085 4.741860 0.000000 36 H 9.983812 2.497252 4.715034 4.522367 1.776206 37 H 9.032227 2.474151 4.856138 4.871244 1.774243 38 H 8.734590 4.031691 2.595469 3.460912 3.485376 39 H 10.537636 4.316162 4.524806 4.583234 3.536808 40 H 13.947523 4.492453 6.144166 4.647957 6.436782 41 H 13.010797 5.802720 6.595950 6.117770 5.550465 42 H 11.854651 4.892622 3.584328 2.543418 6.828026 43 H 6.630580 5.142603 4.653973 5.377110 5.922951 44 H 11.073270 6.955244 4.764856 5.186556 7.110678 45 H 4.579426 6.841237 5.857516 7.035035 6.727607 46 H 4.595303 5.568496 4.590071 6.084909 3.764425 47 H 2.674648 8.952500 7.679095 9.101262 8.210237 48 H 2.674653 8.044136 6.782488 8.410802 6.042583 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.982820 4.816677 0.000000 39 H 3.161969 4.703486 2.407630 0.000000 40 H 4.931736 6.133628 6.047650 4.950171 0.000000 41 H 4.514282 6.281911 4.762546 2.499037 4.299195 42 H 6.394135 7.165875 4.506812 5.344468 4.652664 43 H 6.815836 5.598868 6.651086 8.332554 9.348724 44 H 7.244155 8.325831 3.662557 4.640795 7.107312 45 H 8.026549 6.781279 7.418360 9.290137 11.169107 46 H 5.484992 4.852780 4.466791 6.038836 9.507864 47 H 9.749725 8.557215 8.798572 10.735915 13.276554 48 H 7.810261 7.145168 6.522389 8.103579 11.935192 41 42 43 44 45 41 H 0.000000 42 H 6.217631 0.000000 43 H 10.473562 7.597276 0.000000 44 H 5.767600 4.166306 9.282431 0.000000 45 H 11.639680 9.144835 2.246488 10.012284 0.000000 46 H 8.494056 8.085655 4.795915 7.557484 4.296970 47 H 13.190962 11.066799 4.697756 11.212808 2.451857 48 H 10.535532 10.230336 6.345085 9.101643 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760232 0.0623326 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4220102777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2617 2169. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000443 -0.000002858 -0.000001899 2 9 0.000000314 -0.000002230 -0.000000711 3 9 -0.000000139 0.000001153 -0.000000195 4 8 -0.000000186 0.000001367 0.000000587 5 7 -0.000000013 -0.000000985 0.000002662 6 7 0.000000049 -0.000000211 -0.000001250 7 7 -0.000000226 0.000000315 0.000003540 8 7 -0.000000174 -0.000001119 0.000004814 9 7 -0.000000278 0.000002467 -0.000000038 10 6 -0.000000025 0.000000044 0.000000049 11 6 0.000000172 -0.000000398 -0.000001557 12 6 0.000000090 -0.000001311 0.000001200 13 6 -0.000000026 0.000000315 0.000000054 14 6 0.000000025 0.000001019 -0.000002626 15 6 0.000000230 -0.000000962 -0.000001583 16 6 0.000000167 -0.000000801 -0.000000384 17 6 -0.000000235 0.000001775 0.000000310 18 6 0.000000227 -0.000001020 -0.000001378 19 6 0.000000053 -0.000000574 -0.000000480 20 6 -0.000000249 0.000002073 0.000000253 21 6 -0.000000010 -0.000001833 0.000003552 22 6 0.000000413 -0.000002563 -0.000001716 23 6 -0.000000089 0.000000880 -0.000000093 24 6 0.000000090 -0.000000307 -0.000001091 25 6 -0.000000285 0.000000122 0.000004747 26 6 0.000000198 -0.000001132 -0.000001190 27 6 -0.000000095 0.000001238 -0.000000664 28 6 0.000000124 -0.000000397 -0.000001008 29 6 -0.000000155 0.000001966 -0.000000401 30 6 -0.000000076 0.000001131 -0.000000528 31 6 -0.000000304 0.000001851 -0.000000225 32 1 0.000000258 -0.000001291 -0.000001976 33 1 0.000000091 -0.000001403 0.000001333 34 1 0.000000225 -0.000002379 0.000000824 35 1 -0.000000102 0.000001920 -0.000002253 36 1 -0.000000018 0.000001425 -0.000002696 37 1 0.000000146 0.000000673 -0.000003806 38 1 -0.000000264 0.000001385 0.000001682 39 1 -0.000000368 0.000002674 0.000000612 40 1 0.000000230 -0.000001488 -0.000000749 41 1 -0.000000409 0.000003198 0.000000519 42 1 0.000000152 -0.000002920 0.000003164 43 1 0.000000536 -0.000003461 -0.000001840 44 1 -0.000000455 0.000001024 0.000005641 45 1 0.000000338 -0.000002337 -0.000001466 46 1 -0.000000194 0.000001877 -0.000000622 47 1 0.000000178 -0.000001068 -0.000001003 48 1 -0.000000375 0.000003157 -0.000000115 ------------------------------------------------------------------- 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 0.000000088 RMS 0.000000024 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 1.68D-11 DEPred=-2.98D-12 R=-5.65D+00 Trust test=-5.65D+00 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.50005295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.16102665D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 0.00000 0.00000 0.00000 0.00000 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69914 -0.00000 0.00000 -0.00000 -0.00000 2.69913 A1 1.56373 -0.00000 0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 0.00000 0.00000 0.00000 1.86931 A3 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A4 1.91096 0.00000 0.00000 0.00000 0.00000 1.91096 A5 2.27378 -0.00000 0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A7 1.79351 0.00000 0.00000 0.00000 0.00000 1.79351 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 1.90864 -0.00000 0.00000 0.00000 0.00000 1.90864 A14 1.92468 -0.00000 0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 0.00000 0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 -0.00000 0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A20 1.87278 0.00000 0.00000 0.00000 0.00000 1.87278 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 0.00000 0.00000 -0.00000 -0.00000 1.89321 A23 1.87753 0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 0.00000 0.00000 0.00000 0.00000 1.89622 A25 1.94583 -0.00000 0.00000 0.00000 0.00000 1.94583 A26 1.90580 -0.00000 0.00000 0.00000 0.00000 1.90580 A27 2.14683 -0.00000 0.00000 0.00000 0.00000 2.14683 A28 2.10647 0.00000 0.00000 0.00000 0.00000 2.10647 A29 2.02988 0.00000 0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92005 0.00000 0.00000 0.00000 0.00000 1.92005 A33 1.89954 -0.00000 0.00000 0.00000 0.00000 1.89954 A34 1.89642 -0.00000 0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A36 1.98258 0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A38 2.19141 -0.00000 0.00000 -0.00000 -0.00000 2.19141 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04281 0.00000 0.00000 -0.00000 -0.00000 2.04281 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 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 A44 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A45 2.00047 -0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A47 2.20524 -0.00000 0.00000 -0.00000 -0.00000 2.20524 A48 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A50 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A51 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 A52 2.12154 -0.00000 0.00000 -0.00000 -0.00000 2.12154 A53 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A54 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A55 2.14389 0.00000 0.00000 -0.00000 -0.00000 2.14389 A56 2.21243 0.00000 0.00000 0.00000 0.00000 2.21243 A57 1.92232 -0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A59 2.25462 -0.00000 0.00000 -0.00000 -0.00000 2.25462 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A62 2.12941 -0.00000 0.00000 -0.00000 -0.00000 2.12941 A63 2.12514 -0.00000 0.00000 -0.00000 -0.00000 2.12514 A64 2.08552 0.00000 0.00000 0.00000 0.00000 2.08553 A65 2.07252 -0.00000 0.00000 -0.00000 -0.00000 2.07252 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15824 -0.00000 0.00000 -0.00000 -0.00000 2.15824 A69 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A70 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A71 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A72 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A73 2.07364 0.00000 0.00000 0.00000 0.00000 2.07364 A74 2.09917 -0.00000 0.00000 -0.00000 -0.00000 2.09917 A75 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A76 2.09886 -0.00000 0.00000 0.00000 0.00000 2.09886 A77 2.09329 0.00000 0.00000 0.00000 0.00000 2.09329 A78 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A79 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A81 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A82 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A83 2.09588 -0.00000 0.00000 -0.00000 -0.00000 2.09588 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00702 D2 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14061 0.00000 0.00000 0.00000 0.00000 3.14062 D5 -2.81044 -0.00000 0.00000 0.00000 0.00000 -2.81044 D6 -0.73040 0.00000 0.00000 0.00000 0.00000 -0.73040 D7 1.39089 0.00000 0.00000 0.00000 0.00000 1.39089 D8 3.10532 -0.00000 0.00000 -0.00000 -0.00000 3.10531 D9 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D10 -0.98486 -0.00000 0.00000 -0.00001 -0.00001 -0.98487 D11 1.10143 -0.00000 0.00000 -0.00001 -0.00001 1.10142 D12 -3.12233 -0.00000 0.00000 -0.00001 -0.00001 -3.12234 D13 2.11175 -0.00000 0.00000 -0.00001 -0.00001 2.11174 D14 -2.08514 -0.00000 0.00000 -0.00001 -0.00001 -2.08515 D15 -0.02572 -0.00000 0.00000 -0.00001 -0.00001 -0.02573 D16 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D17 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D18 -3.10565 0.00000 0.00000 0.00000 0.00000 -3.10564 D19 0.04334 -0.00000 0.00000 0.00000 0.00000 0.04334 D20 -0.00805 0.00000 0.00000 0.00000 0.00000 -0.00805 D21 -3.12406 0.00000 0.00000 0.00000 0.00000 -3.12406 D22 0.00504 -0.00000 0.00000 -0.00000 -0.00000 0.00504 D23 -3.13749 -0.00000 0.00000 -0.00001 -0.00001 -3.13750 D24 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D25 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D26 0.00782 -0.00000 0.00000 0.00000 0.00000 0.00782 D27 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D28 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13837 D30 -0.92382 -0.00000 0.00000 -0.00001 -0.00001 -0.92383 D31 1.24465 -0.00000 0.00000 -0.00001 -0.00001 1.24463 D32 -2.99029 -0.00000 0.00000 -0.00001 -0.00001 -2.99030 D33 -2.99435 -0.00000 0.00000 -0.00001 -0.00001 -2.99436 D34 -0.82589 -0.00000 0.00000 -0.00001 -0.00001 -0.82590 D35 1.22236 -0.00000 0.00000 -0.00001 -0.00001 1.22235 D36 1.17279 -0.00000 0.00000 -0.00001 -0.00001 1.17278 D37 -2.94193 -0.00000 0.00000 -0.00001 -0.00001 -2.94195 D38 -0.89368 -0.00000 0.00000 -0.00001 -0.00001 -0.89369 D39 1.16673 0.00000 0.00000 0.00000 0.00000 1.16674 D40 -0.91777 -0.00000 0.00000 0.00000 0.00000 -0.91777 D41 -3.01880 -0.00000 0.00000 0.00000 0.00000 -3.01880 D42 -3.06523 0.00000 0.00000 0.00000 0.00000 -3.06523 D43 1.13345 0.00000 0.00000 0.00000 0.00000 1.13345 D44 -0.96757 0.00000 0.00000 0.00000 0.00000 -0.96757 D45 -0.95882 -0.00000 0.00000 0.00000 0.00000 -0.95882 D46 -3.04332 -0.00000 0.00000 0.00000 0.00000 -3.04332 D47 1.13883 -0.00000 0.00000 0.00000 0.00000 1.13884 D48 -3.09552 -0.00000 0.00000 -0.00000 -0.00000 -3.09552 D49 0.05007 -0.00000 0.00000 -0.00000 -0.00000 0.05007 D50 1.12705 -0.00000 0.00000 -0.00000 -0.00000 1.12704 D51 -2.01055 -0.00000 0.00000 -0.00000 -0.00000 -2.01055 D52 -0.98595 -0.00000 0.00000 -0.00000 -0.00000 -0.98595 D53 2.15964 -0.00000 0.00000 -0.00000 -0.00000 2.15964 D54 1.12690 0.00000 0.00000 -0.00000 -0.00000 1.12689 D55 -0.97567 0.00000 0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06442 0.00000 0.00000 -0.00000 -0.00000 -3.06443 D57 -1.06918 -0.00000 0.00000 -0.00000 -0.00000 -1.06918 D58 3.11144 -0.00000 0.00000 -0.00000 -0.00000 3.11144 D59 1.02269 -0.00000 0.00000 -0.00000 -0.00000 1.02268 D60 -3.11721 -0.00000 0.00000 -0.00000 -0.00000 -3.11721 D61 1.06342 -0.00000 0.00000 -0.00000 -0.00000 1.06341 D62 -1.02534 -0.00000 0.00000 -0.00000 -0.00000 -1.02534 D63 1.91817 -0.00000 0.00000 -0.00003 -0.00003 1.91814 D64 -1.25072 -0.00000 0.00000 -0.00003 -0.00003 -1.25075 D65 -2.18490 -0.00000 0.00000 -0.00003 -0.00003 -2.18493 D66 0.92939 -0.00000 0.00000 -0.00003 -0.00003 0.92936 D67 -0.11974 -0.00000 0.00000 -0.00003 -0.00003 -0.11977 D68 2.99455 -0.00000 0.00000 -0.00003 -0.00003 2.99452 D69 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D70 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 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 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D74 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 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 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 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 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D86 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D87 -3.14025 0.00000 0.00000 0.00001 0.00001 -3.14024 D88 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D89 -3.11784 0.00000 0.00000 -0.00003 -0.00003 -3.11787 D90 0.02401 0.00000 0.00000 -0.00003 -0.00003 0.02398 D91 0.02269 0.00000 0.00000 -0.00003 -0.00003 0.02266 D92 -3.11864 -0.00000 0.00000 -0.00004 -0.00004 -3.11867 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 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 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 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D101 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D102 0.00215 -0.00000 0.00000 -0.00001 -0.00001 0.00214 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.13970 0.00000 0.00000 -0.00000 -0.00000 -3.13970 D105 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D106 0.00074 0.00000 0.00000 0.00000 0.00000 0.00075 D107 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D108 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14059 D109 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D111 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D112 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D113 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D114 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 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 0.000291 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-9.067612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750573 -1.701737 2.561323 2 9 0 -3.564253 -1.135668 1.728417 3 9 0 -6.998791 -1.092821 -1.443585 4 8 0 -0.864749 0.296297 -1.249945 5 7 0 -2.135539 2.031956 0.742255 6 7 0 1.550929 -1.020036 0.227143 7 7 0 -1.833479 2.739991 -0.366229 8 7 0 -3.515284 3.729871 0.759076 9 7 0 8.659210 0.911915 -1.677973 10 6 0 -1.554883 -0.207045 -0.135177 11 6 0 -0.884125 -1.560251 0.255162 12 6 0 -1.433984 0.798785 1.032378 13 6 0 -3.029923 -0.450646 -0.476127 14 6 0 -0.801600 -2.504691 -0.945164 15 6 0 0.479669 -1.381908 0.865323 16 6 0 -3.962320 -0.898765 0.459997 17 6 0 -3.507809 -0.232447 -1.769786 18 6 0 2.650901 -0.965745 1.052943 19 6 0 -5.297006 -1.122095 0.166918 20 6 0 -4.838932 -0.442696 -2.115119 21 6 0 -3.139784 2.632593 1.396903 22 6 0 2.402114 -1.304590 2.359959 23 6 0 -5.712456 -0.884509 -1.134394 24 6 0 3.947702 -0.566699 0.488184 25 6 0 -2.690764 3.745947 -0.312998 26 6 0 5.110923 -0.519165 1.271032 27 6 0 4.033294 -0.222396 -0.868551 28 6 0 6.322950 -0.139945 0.719955 29 6 0 5.240464 0.158348 -1.431439 30 6 0 6.394721 0.201788 -0.638269 31 6 0 7.643036 0.593275 -1.211459 32 1 0 -1.525460 -2.012159 1.018087 33 1 0 -0.376795 1.029787 1.186581 34 1 0 -1.850144 0.392414 1.954148 35 1 0 -0.146592 -2.087115 -1.711245 36 1 0 -1.792573 -2.665223 -1.377412 37 1 0 -0.401437 -3.472637 -0.632673 38 1 0 -1.066354 1.250188 -1.305884 39 1 0 -2.801640 0.105043 -2.520011 40 1 0 -5.984064 -1.468860 0.929511 41 1 0 -5.197487 -0.270192 -3.123583 42 1 0 -3.552496 2.246618 2.318693 43 1 0 3.084737 -1.344329 3.196730 44 1 0 -2.712134 4.513933 -1.074120 45 1 0 5.076425 -0.781547 2.323158 46 1 0 3.134897 -0.257859 -1.474232 47 1 0 7.216271 -0.107068 1.334348 48 1 0 5.295640 0.422909 -2.482078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430789 0.000000 3 F 8.744296 4.675413 0.000000 4 O 4.596430 4.267140 6.292346 0.000000 5 N 5.057579 3.612143 6.180077 2.931941 0.000000 6 N 2.560016 5.332193 8.711736 3.122503 4.813527 7 N 5.914121 4.733271 6.521625 2.773271 1.349552 8 N 7.137786 4.961399 6.343886 4.780264 2.187897 9 N 9.346088 12.853371 15.787555 9.553428 11.119289 10 C 3.849720 2.893595 5.668569 1.404402 2.473898 11 C 2.830306 3.087691 6.363440 2.390082 3.835002 12 C 3.655485 2.960511 6.377746 2.405311 1.448123 13 C 5.008341 2.369552 4.135248 2.417581 2.906492 14 C 3.917834 4.080994 6.375498 2.818229 5.020751 15 C 1.747025 4.142327 7.832113 3.016321 4.302200 16 C 5.222231 1.350359 3.589072 3.734571 3.464957 17 C 6.249091 3.613366 3.610208 2.745099 3.649794 18 C 2.535378 6.254061 9.968217 4.388148 5.656212 19 C 6.530113 2.332573 2.343213 4.864590 4.502658 20 C 7.395733 4.108258 2.353425 4.133856 4.647238 21 C 5.939459 3.806556 6.069515 4.199984 1.340835 22 C 1.710515 6.002076 10.143412 5.125099 5.860017 23 C 7.489788 3.587972 1.339272 4.990783 4.982160 24 C 3.975909 7.634878 11.128083 5.188983 6.619922 25 C 7.055620 5.362883 6.576549 4.014011 2.087965 26 C 4.698508 8.709073 12.423502 6.536739 7.700586 27 C 4.972800 8.080905 11.081299 4.940175 6.762491 28 C 6.072991 9.988256 13.529880 7.465510 8.732908 29 C 6.289769 9.443634 12.303046 6.109468 7.914592 30 C 6.761450 10.323331 13.480011 7.285807 8.832932 31 C 8.185781 11.714753 14.740418 8.513054 10.075084 32 H 2.767356 2.330126 6.071439 3.302950 4.099164 33 H 3.259156 3.891358 7.434653 2.590901 2.072425 34 H 3.393797 2.307414 6.345004 3.353573 2.058697 35 H 4.382723 4.941350 6.929134 2.531640 5.190599 36 H 4.786390 3.889032 5.438891 3.106076 5.164698 37 H 3.829468 4.586892 7.060183 3.847148 5.932797 38 H 5.193301 4.597694 6.379848 0.976566 2.439096 39 H 6.457757 4.491112 4.495514 2.324047 3.846956 40 H 6.933424 2.569971 2.608191 5.837224 5.205951 41 H 8.351461 5.192148 2.596884 4.754372 5.442437 42 H 5.845065 3.433427 6.097831 4.874722 2.130494 43 H 2.445364 6.812382 11.102852 6.169523 6.683937 44 H 7.990078 6.363828 7.067363 4.607841 3.129200 45 H 4.429048 8.668358 12.652908 7.016150 7.901105 46 H 4.904639 7.477039 10.168074 4.044077 6.159022 47 H 6.771535 10.836651 14.517459 8.493772 9.611573 48 H 7.113905 9.932529 12.430967 6.283675 8.258800 6 7 8 9 10 6 N 0.000000 7 N 5.093536 0.000000 8 N 6.964990 2.252696 0.000000 9 N 7.608519 10.731219 12.731786 0.000000 10 C 3.230835 2.969179 4.488002 10.390379 0.000000 11 C 2.494415 4.447412 5.929782 10.046087 1.559951 12 C 3.586951 2.425691 3.605241 10.451381 1.545800 13 C 4.669368 3.409358 4.386117 11.829490 1.533406 14 C 3.018757 5.376489 7.009870 10.085491 2.550037 15 C 1.298392 4.884406 6.488545 8.867630 2.553567 16 C 5.519497 4.295947 4.659781 12.928747 2.574581 17 C 5.495348 3.689003 4.700548 12.221062 2.546863 18 C 1.376529 5.988003 7.756094 6.861727 4.435749 19 C 6.848960 5.214976 5.202572 14.223811 3.864203 20 C 6.830069 4.713901 5.236731 13.572985 3.841963 21 C 6.059111 2.196953 1.323571 12.313889 3.594820 22 C 2.313956 6.459952 7.932478 7.769752 4.805011 23 C 7.391137 5.364098 5.450256 14.493702 4.329297 24 C 2.453197 6.714631 8.615686 5.392295 5.549447 25 C 6.402992 1.322769 1.352565 11.777810 4.116794 26 C 3.743545 7.843943 9.629530 4.830628 6.819663 27 C 2.828234 6.591440 8.674710 4.831245 5.636114 28 C 4.877460 8.717864 10.572031 3.509213 7.924393 29 C 4.213331 7.605276 9.706557 3.509482 6.927521 30 C 5.069922 8.615088 10.611698 2.590980 7.975991 31 C 6.464218 9.753314 11.757097 1.162659 9.295193 32 H 3.327772 4.959248 6.082548 10.933730 2.142270 33 H 2.972948 2.730923 4.162129 9.479924 2.159789 34 H 4.067537 3.300840 3.916568 11.131429 2.193584 35 H 2.788831 5.287306 7.161557 9.302550 2.828769 36 H 4.057122 5.499137 6.959134 11.051064 2.764468 37 H 3.250580 6.381104 7.969261 10.119896 3.498861 38 H 3.788701 1.921183 4.050943 9.738556 1.932031 39 H 5.268540 3.538229 4.939745 11.520033 2.709102 40 H 7.580955 6.051506 5.757667 15.062952 4.726879 41 H 7.571707 5.289684 5.822830 13.981961 4.712019 42 H 6.410192 3.226026 2.152633 12.918225 4.004048 43 H 3.358003 7.318824 8.674672 7.741326 5.824181 44 H 7.105759 2.102383 2.149514 11.943477 4.950604 45 H 4.108440 8.208580 9.829379 5.631448 7.095611 46 H 2.446333 5.907582 8.069358 5.650480 4.877466 47 H 5.844272 9.638240 11.411367 3.492060 8.893966 48 H 4.841986 7.789096 9.953565 3.492752 7.268730 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529562 3.901735 3.066679 0.000000 15 C 1.504671 2.906097 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813611 4.486534 17 C 3.570322 3.635425 1.396258 3.628590 4.915795 18 C 3.672370 4.449750 5.905518 4.275576 2.218702 19 C 4.435458 4.400198 2.450309 4.832906 5.824539 20 C 4.744224 4.800175 2.441079 4.681952 6.168685 21 C 4.896071 2.530906 3.609249 6.110980 5.431320 22 C 3.910869 4.571904 6.187054 4.756876 2.436332 23 C 5.069544 5.082687 2.795985 5.174679 6.526001 24 C 4.938420 5.578820 7.044900 5.325989 3.582464 25 C 5.634047 3.474952 4.213435 6.560415 6.142880 26 C 6.168991 6.680550 8.326502 6.619045 4.728365 27 C 5.218581 5.877709 7.077791 5.347049 4.120562 28 C 7.360383 7.819773 9.434161 7.689204 5.975579 29 C 6.580942 7.143446 8.347623 6.620784 5.505695 30 C 7.542188 8.027209 9.448591 7.694560 6.305293 31 C 8.916341 9.352504 10.749072 8.998899 7.715452 32 H 1.094343 2.812469 2.633327 2.149632 2.107390 33 H 2.798789 1.093064 3.463434 4.149377 2.579343 34 H 2.762724 1.089948 2.829995 4.230682 3.124386 35 H 2.165248 4.184886 3.537958 1.091002 2.743761 36 H 2.170609 4.234977 2.692156 1.092994 3.440907 37 H 2.162975 4.699319 4.008226 1.093024 2.718730 38 H 3.220037 2.409644 2.727075 3.781445 3.745965 39 H 3.761868 3.869268 2.130344 3.645684 4.943531 40 H 5.145141 5.084882 3.426299 5.607609 6.464636 41 H 5.628967 5.707774 3.426356 5.390948 7.026904 42 H 5.086316 2.870352 3.919099 6.387107 5.615767 43 H 4.944826 5.449421 7.188715 5.797011 3.496177 44 H 6.481074 4.457951 5.010552 7.275153 6.979254 45 H 6.356975 6.822681 8.582445 6.942789 4.859617 46 H 4.565037 5.317354 6.248070 4.563351 3.713117 47 H 8.300168 8.702796 10.410589 8.673582 6.872191 48 H 7.043784 7.601350 8.608248 6.936085 6.136451 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640087 6.814340 0.000000 19 C 1.384615 2.782718 7.998669 0.000000 20 C 2.758201 1.391168 8.149098 2.424686 0.000000 21 C 3.744976 4.286235 6.826300 4.501572 4.967776 22 C 6.654365 7.289134 1.372954 8.007446 8.555813 23 C 2.367543 2.385242 8.645044 1.386527 1.385664 24 C 7.917039 7.797102 1.469654 9.266947 9.165015 25 C 4.877266 4.314789 7.252531 5.542621 5.040535 26 C 9.117325 9.143923 2.509722 10.483682 10.510541 27 C 8.133410 7.594772 2.481072 9.430596 8.962079 28 C 10.316500 10.141558 3.778462 11.674496 11.520283 29 C 9.454431 8.763532 3.760529 10.734643 10.120420 30 C 10.473094 9.976422 4.270775 11.793959 11.348630 31 C 11.819655 11.195307 5.699077 13.125819 12.557443 32 H 2.736677 3.856076 4.305599 3.967527 4.822789 33 H 4.135605 4.487381 3.628629 5.466149 5.742830 34 H 2.891525 4.123832 4.787083 4.167588 5.117538 35 H 4.548214 3.839402 4.089520 5.566465 4.988516 36 H 3.347276 3.002398 5.342220 4.128832 3.842414 37 H 4.527542 4.630487 4.294483 5.489170 5.574007 38 H 4.015340 2.893806 4.928732 5.069052 4.213439 39 H 3.351904 1.084164 6.606269 3.866821 2.148142 40 H 2.152417 3.866103 8.650490 1.083440 3.410881 41 H 3.842237 2.165457 8.917643 3.400446 1.084121 42 H 3.676430 4.781571 7.099544 4.361385 5.342847 43 H 7.572928 8.328519 2.219766 8.915311 9.581921 44 H 5.763140 4.862630 7.956972 6.323492 5.493188 45 H 9.229519 9.525900 2.744183 10.600633 10.868644 46 H 7.383934 6.649326 2.668702 8.633496 8.001678 47 H 11.240648 11.165002 4.653936 12.608540 12.543500 48 H 9.803696 8.856499 4.628107 11.027618 10.178088 21 22 23 24 25 21 C 0.000000 22 C 6.865969 0.000000 23 C 5.039456 8.844955 0.000000 24 C 7.829029 2.537098 9.800633 0.000000 25 C 2.089243 7.654412 5.589851 7.956760 0.000000 26 C 8.833096 3.023293 11.093470 1.402923 9.031425 27 C 8.045886 3.775602 9.771832 1.402355 7.827473 28 C 9.883753 4.406696 12.200164 2.424385 9.869862 29 C 9.184224 4.956926 11.006464 2.425259 8.776455 30 C 10.047762 5.215310 12.165933 2.801316 9.757709 31 C 11.279698 6.619984 13.437223 4.229636 10.841310 32 H 4.931863 4.210358 4.841044 5.685565 6.023745 33 H 3.201145 3.814245 6.125417 4.662382 3.870492 34 H 2.644258 4.596325 5.107551 6.056729 4.134341 35 H 6.394954 4.866513 5.723449 4.890030 6.515560 36 H 6.130144 5.780542 4.312249 6.390227 6.560703 37 H 6.992250 4.638554 5.929338 5.349374 7.579655 38 H 3.676304 5.656462 5.115917 5.626767 3.139003 39 H 4.673871 7.271880 3.372240 7.419844 4.259036 40 H 5.013013 8.508886 2.162160 9.982416 6.291571 41 H 5.752834 9.428317 2.144633 9.837035 5.505672 42 H 1.081205 6.933265 5.137431 8.216964 3.149026 43 H 7.602628 1.080619 9.816347 2.947141 8.460822 44 H 3.135009 8.473703 6.176467 8.520976 1.081465 45 H 8.945412 2.725228 11.329837 2.165018 9.368924 46 H 7.481293 4.041489 8.876026 2.146418 7.163605 47 H 10.712494 5.065772 13.185260 3.407462 10.756803 48 H 9.543877 5.899328 11.167084 3.408624 8.917967 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136969 8.074132 7.515917 8.388941 33 H 5.702757 5.023984 6.817081 6.258358 7.061805 34 H 7.053657 6.554423 8.282880 7.860898 8.644927 35 H 6.244510 4.653897 7.180333 5.843010 7.012783 36 H 7.699225 6.337749 8.754295 7.578858 8.706197 37 H 6.537064 5.503322 7.625866 6.756711 7.725879 38 H 6.923139 5.325990 7.787060 6.401862 7.563893 39 H 8.796038 7.039237 9.685842 8.115619 9.387405 40 H 11.140793 10.253494 12.380328 11.584987 12.589015 41 H 11.208833 9.502356 12.145379 10.582903 11.865026 42 H 9.154342 8.590621 10.284750 9.784708 10.576960 43 H 2.914556 4.322615 4.250998 5.322138 5.296574 44 H 9.593333 8.244747 10.320369 9.074283 10.085602 45 H 1.084897 3.404082 2.129727 3.873926 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159063 48 H 3.873946 2.147884 3.409572 1.084840 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382054 3.255957 0.000000 34 H 10.009090 2.600692 1.779371 0.000000 35 H 8.253035 3.058782 4.262097 4.741863 0.000000 36 H 9.983790 2.497251 4.715039 4.522362 1.776205 37 H 9.032175 2.474153 4.856143 4.871244 1.774242 38 H 8.734639 4.031691 2.595467 3.460912 3.485380 39 H 10.537644 4.316170 4.524804 4.583233 3.536798 40 H 13.947545 4.492457 6.144167 4.647958 6.436762 41 H 13.010797 5.802729 6.595948 6.117770 5.550446 42 H 11.854765 4.892611 3.584332 2.543417 6.828018 43 H 6.630576 5.142606 4.653958 5.377112 5.922959 44 H 11.073390 6.955243 4.764856 5.186555 7.110680 45 H 4.579426 6.841235 5.857503 7.035034 6.727616 46 H 4.595302 5.568496 4.590200 6.085004 3.764375 47 H 2.674648 8.952499 7.679123 9.101292 8.210236 48 H 2.674653 8.044135 6.782616 8.410901 6.042540 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982833 4.816680 0.000000 39 H 3.161981 4.703489 2.407630 0.000000 40 H 4.931711 6.133617 6.047651 4.950171 0.000000 41 H 4.514281 6.281909 4.762547 2.499037 4.299194 42 H 6.394115 7.165865 4.506810 5.344454 4.652647 43 H 6.815841 5.598878 6.651060 8.332541 9.348740 44 H 7.244160 8.325833 3.662559 4.640789 7.107311 45 H 8.026555 6.781289 7.418330 9.290114 11.169112 46 H 5.484955 4.852698 4.466884 6.038859 9.507888 47 H 9.749721 8.557202 8.798570 10.735903 13.276566 48 H 7.810224 7.145087 6.522483 8.103605 11.935218 41 42 43 44 45 41 H 0.000000 42 H 6.217612 0.000000 43 H 10.473555 7.597283 0.000000 44 H 5.767593 4.166306 9.282408 0.000000 45 H 11.639662 9.144839 2.246480 10.012255 0.000000 46 H 8.494065 8.085784 4.795917 7.557635 4.296969 47 H 13.190950 11.066848 4.697750 11.212831 2.451858 48 H 10.535542 10.230485 6.345083 9.101828 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760243 0.0623321 0.0596373 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4209410569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3627 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2906 1149. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000432 -0.000003000 -0.000002101 2 9 0.000000289 -0.000002219 -0.000000783 3 9 -0.000000182 0.000001146 -0.000000183 4 8 -0.000000145 0.000001332 0.000000487 5 7 -0.000000034 -0.000001001 0.000002743 6 7 0.000000190 -0.000000173 -0.000001222 7 7 -0.000000245 0.000000183 0.000003348 8 7 -0.000000138 -0.000001115 0.000004735 9 7 -0.000000307 0.000002492 -0.000000031 10 6 0.000000042 -0.000000048 0.000000161 11 6 0.000000058 -0.000000253 -0.000001500 12 6 0.000000082 -0.000001262 0.000001194 13 6 -0.000000126 0.000000347 -0.000000166 14 6 0.000000045 0.000000933 -0.000002686 15 6 0.000000232 -0.000000948 -0.000001391 16 6 0.000000075 -0.000000877 -0.000000165 17 6 -0.000000211 0.000001759 0.000000342 18 6 0.000000119 -0.000001119 -0.000001405 19 6 0.000000155 -0.000000553 -0.000000395 20 6 -0.000000360 0.000002042 0.000000284 21 6 0.000000048 -0.000001874 0.000003597 22 6 0.000000383 -0.000002477 -0.000001655 23 6 0.000000009 0.000000953 -0.000000234 24 6 0.000000118 -0.000000345 -0.000001026 25 6 -0.000000304 0.000000213 0.000004903 26 6 0.000000278 -0.000001098 -0.000001188 27 6 -0.000000100 0.000001286 -0.000000853 28 6 0.000000007 -0.000000497 -0.000000738 29 6 -0.000000258 0.000001958 -0.000000413 30 6 -0.000000076 0.000001172 -0.000000633 31 6 -0.000000185 0.000001867 -0.000000263 32 1 0.000000293 -0.000001279 -0.000001990 33 1 0.000000072 -0.000001381 0.000001348 34 1 0.000000235 -0.000002393 0.000000820 35 1 -0.000000092 0.000001932 -0.000002258 36 1 -0.000000007 0.000001445 -0.000002673 37 1 0.000000127 0.000000692 -0.000003798 38 1 -0.000000272 0.000001442 0.000001678 39 1 -0.000000337 0.000002656 0.000000623 40 1 0.000000211 -0.000001486 -0.000000738 41 1 -0.000000412 0.000003196 0.000000499 42 1 0.000000143 -0.000002866 0.000003177 43 1 0.000000485 -0.000003456 -0.000001841 44 1 -0.000000446 0.000001005 0.000005621 45 1 0.000000485 -0.000002325 -0.000001498 46 1 -0.000000184 0.000001873 -0.000000584 47 1 0.000000196 -0.000001070 -0.000000980 48 1 -0.000000388 0.000003189 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005621 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 0.000000178 RMS 0.000000046 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 7.28D-12 DEPred=-9.07D-12 R=-8.02D-01 Trust test=-8.02D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.43752829D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14627 0.85373 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 0.00000 -0.00000 3.30140 R2 3.23241 0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65394 R6 1.84544 0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55028 0.00000 0.00000 -0.00000 0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 0.00000 2.73656 R9 2.53381 0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 0.00000 -0.00000 2.60126 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 -0.00000 0.00000 2.50119 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 2.06801 -0.00000 -0.00000 0.00000 0.00000 2.06801 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 -0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 0.00000 0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 0.00000 0.00000 2.61654 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 2.62016 0.00000 0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61853 -0.00000 -0.00000 0.00000 -0.00000 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 2.04207 -0.00000 -0.00000 0.00000 0.00000 2.04207 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 0.00000 0.00000 -0.00000 0.00000 2.65007 R42 2.04367 -0.00000 0.00000 -0.00000 0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 0.00000 0.00000 -0.00000 0.00000 2.64785 R50 2.05005 0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69913 0.00000 0.00000 -0.00000 0.00000 2.69913 A1 1.56373 0.00000 0.00000 -0.00000 0.00000 1.56373 A2 1.86931 0.00000 -0.00000 0.00000 -0.00000 1.86931 A3 2.09774 -0.00000 -0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 0.00000 -0.00000 0.00000 0.00000 1.91096 A5 2.27378 0.00000 0.00000 -0.00000 0.00000 2.27378 A6 1.95565 0.00000 -0.00000 0.00000 0.00000 1.95565 A7 1.79351 -0.00000 -0.00000 -0.00000 -0.00000 1.79351 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 1.90864 0.00000 -0.00000 -0.00000 -0.00000 1.90864 A14 1.92468 -0.00000 0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 -0.00000 -0.00000 0.00000 -0.00000 1.94170 A16 1.96967 0.00000 0.00000 -0.00000 0.00000 1.96967 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A19 1.90047 0.00000 -0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 -0.00000 0.00000 -0.00000 1.87278 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 -0.00000 0.00000 -0.00000 0.00000 1.89321 A23 1.87753 0.00000 0.00000 -0.00000 0.00000 1.87753 A24 1.89622 0.00000 -0.00000 0.00000 0.00000 1.89622 A25 1.94583 0.00000 -0.00000 0.00000 -0.00000 1.94583 A26 1.90580 -0.00000 -0.00000 0.00000 -0.00000 1.90580 A27 2.14683 -0.00000 -0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 0.00000 -0.00000 0.00000 0.00000 2.10647 A29 2.02988 0.00000 0.00000 -0.00000 0.00000 2.02988 A30 1.92527 -0.00000 -0.00000 0.00000 -0.00000 1.92527 A31 1.93063 -0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92005 -0.00000 -0.00000 0.00000 0.00000 1.92005 A33 1.89954 0.00000 -0.00000 0.00000 -0.00000 1.89954 A34 1.89642 0.00000 0.00000 -0.00000 0.00000 1.89642 A35 1.89118 0.00000 0.00000 -0.00000 -0.00000 1.89118 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10891 -0.00000 -0.00000 0.00000 -0.00000 2.10891 A38 2.19141 0.00000 0.00000 -0.00000 0.00000 2.19141 A39 2.08243 0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 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 2.05652 -0.00000 -0.00000 0.00000 -0.00000 2.05652 A44 2.09267 0.00000 0.00000 -0.00000 0.00000 2.09267 A45 2.00047 -0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07748 -0.00000 -0.00000 0.00000 -0.00000 2.07748 A47 2.20524 0.00000 0.00000 -0.00000 0.00000 2.20524 A48 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A50 2.12402 -0.00000 -0.00000 0.00000 0.00000 2.12402 A51 2.06654 -0.00000 -0.00000 0.00000 -0.00000 2.06654 A52 2.12154 0.00000 0.00000 -0.00000 -0.00000 2.12154 A53 2.09510 0.00000 0.00000 -0.00000 0.00000 2.09510 A54 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A55 2.14389 0.00000 0.00000 0.00000 0.00000 2.14389 A56 2.21243 -0.00000 -0.00000 0.00000 -0.00000 2.21243 A57 1.92232 -0.00000 -0.00000 0.00000 -0.00000 1.92232 A58 2.10624 -0.00000 0.00000 -0.00000 0.00000 2.10624 A59 2.25462 0.00000 0.00000 -0.00000 0.00000 2.25462 A60 2.06896 -0.00000 -0.00000 0.00000 -0.00000 2.06896 A61 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A62 2.12941 0.00000 0.00000 -0.00000 0.00000 2.12941 A63 2.12514 0.00000 0.00000 -0.00000 0.00000 2.12514 A64 2.08553 -0.00000 -0.00000 0.00000 -0.00000 2.08552 A65 2.07252 -0.00000 0.00000 -0.00000 0.00000 2.07252 A66 2.00197 0.00000 -0.00000 0.00000 0.00000 2.00197 A67 2.12297 -0.00000 -0.00000 0.00000 -0.00000 2.12297 A68 2.15824 0.00000 0.00000 -0.00000 -0.00000 2.15824 A69 2.10955 -0.00000 -0.00000 0.00000 -0.00000 2.10955 A70 2.10203 0.00000 0.00000 -0.00000 0.00000 2.10203 A71 2.07160 -0.00000 -0.00000 0.00000 -0.00000 2.07160 A72 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A73 2.07364 -0.00000 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3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 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 0.000209 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.795538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701757 2.561325 2 9 0 -3.564250 -1.135652 1.728425 3 9 0 -6.998796 -1.092814 -1.443569 4 8 0 -0.864747 0.296279 -1.249954 5 7 0 -2.135524 2.031957 0.742237 6 7 0 1.550926 -1.020041 0.227149 7 7 0 -1.833464 2.739982 -0.366253 8 7 0 -3.515262 3.729878 0.759047 9 7 0 8.659192 0.911961 -1.677964 10 6 0 -1.554880 -0.207052 -0.135181 11 6 0 -0.884128 -1.560258 0.255167 12 6 0 -1.433975 0.798785 1.032367 13 6 0 -3.029923 -0.450650 -0.476126 14 6 0 -0.801606 -2.504706 -0.945153 15 6 0 0.479667 -1.381917 0.865327 16 6 0 -3.962319 -0.898758 0.460005 17 6 0 -3.507811 -0.232458 -1.769785 18 6 0 2.650898 -0.965754 1.052948 19 6 0 -5.297007 -1.122083 0.166930 20 6 0 -4.838936 -0.442704 -2.115113 21 6 0 -3.139766 2.632604 1.396882 22 6 0 2.402113 -1.304607 2.359962 23 6 0 -5.712459 -0.884506 -1.134382 24 6 0 3.947697 -0.566701 0.488189 25 6 0 -2.690744 3.745942 -0.313028 26 6 0 5.110929 -0.519213 1.271024 27 6 0 4.033276 -0.222342 -0.868532 28 6 0 6.322953 -0.139980 0.719948 29 6 0 5.240443 0.158414 -1.431419 30 6 0 6.394710 0.201810 -0.638262 31 6 0 7.643022 0.593310 -1.211451 32 1 0 -1.525464 -2.012160 1.018095 33 1 0 -0.376785 1.029784 1.186567 34 1 0 -1.850135 0.392422 1.954141 35 1 0 -0.146596 -2.087137 -1.711237 36 1 0 -1.792579 -2.665237 -1.377401 37 1 0 -0.401448 -3.472652 -0.632656 38 1 0 -1.066347 1.250170 -1.305899 39 1 0 -2.801642 0.105023 -2.520014 40 1 0 -5.984064 -1.468840 0.929527 41 1 0 -5.197492 -0.270206 -3.123577 42 1 0 -3.552479 2.246638 2.318676 43 1 0 3.084736 -1.344347 3.196733 44 1 0 -2.712112 4.513923 -1.074157 45 1 0 5.076443 -0.781642 2.323138 46 1 0 3.134870 -0.257771 -1.474203 47 1 0 7.216282 -0.107139 1.334331 48 1 0 5.295608 0.423019 -2.482048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430789 0.000000 3 F 8.744295 4.675413 0.000000 4 O 4.596439 4.267140 6.292346 0.000000 5 N 5.057594 3.612142 6.180077 2.931941 0.000000 6 N 2.560016 5.332187 8.711735 3.122500 4.813515 7 N 5.914136 4.733270 6.521625 2.773270 1.349552 8 N 7.137802 4.961399 6.343885 4.780263 2.187897 9 N 9.346088 12.853356 15.787547 9.553412 11.119248 10 C 3.849727 2.893595 5.668569 1.404402 2.473898 11 C 2.830306 3.087691 6.363440 2.390083 3.835002 12 C 3.655499 2.960510 6.377746 2.405311 1.448123 13 C 5.008345 2.369552 4.135248 2.417581 2.906492 14 C 3.917828 4.080996 6.375501 2.818228 5.020751 15 C 1.747025 4.142324 7.832112 3.016323 4.302199 16 C 5.222232 1.350359 3.589072 3.734571 3.464956 17 C 6.249094 3.613366 3.610208 2.745100 3.649794 18 C 2.535378 6.254055 9.968216 4.388148 5.656205 19 C 6.530112 2.332573 2.343213 4.864590 4.502657 20 C 7.395734 4.108258 2.353425 4.133857 4.647238 21 C 5.939474 3.806555 6.069514 4.199984 1.340835 22 C 1.710515 6.002073 10.143411 5.125105 5.860022 23 C 7.489788 3.587972 1.339272 4.990784 4.982160 24 C 3.975909 7.634870 11.128081 5.188978 6.619906 25 C 7.055636 5.362882 6.576549 4.014010 2.087965 26 C 4.698510 8.709072 12.423504 6.536747 7.700595 27 C 4.972799 8.080886 11.081290 4.940149 6.762436 28 C 6.072993 9.988252 13.529881 7.465511 8.732906 29 C 6.289768 9.443614 12.303035 6.109442 7.914533 30 C 6.761450 10.323318 13.480006 7.285794 8.832899 31 C 8.185782 11.714739 14.740411 8.513039 10.075046 32 H 2.767355 2.330125 6.071436 3.302950 4.099165 33 H 3.259173 3.891357 7.434653 2.590901 2.072425 34 H 3.393809 2.307412 6.345003 3.353573 2.058697 35 H 4.382718 4.941351 6.929139 2.531639 5.190598 36 H 4.786385 3.889036 5.438895 3.106073 5.164698 37 H 3.829457 4.586893 7.060184 3.847148 5.932797 38 H 5.193312 4.597694 6.379849 0.976566 2.439096 39 H 6.457762 4.491111 4.495514 2.324047 3.846956 40 H 6.933422 2.569971 2.608191 5.837224 5.205950 41 H 8.351463 5.192148 2.596884 4.754372 5.442437 42 H 5.845079 3.433427 6.097830 4.874722 2.130494 43 H 2.445364 6.812378 11.102850 6.169529 6.683944 44 H 7.990093 6.363827 7.067363 4.607839 3.129200 45 H 4.429052 8.668367 12.652916 7.016170 7.901143 46 H 4.904637 7.477012 10.168059 4.044032 6.158938 47 H 6.771537 10.836651 14.517462 8.493780 9.611586 48 H 7.113904 9.932503 12.430951 6.283636 8.258718 6 7 8 9 10 6 N 0.000000 7 N 5.093525 0.000000 8 N 6.964977 2.252696 0.000000 9 N 7.608518 10.731173 12.731733 0.000000 10 C 3.230830 2.969178 4.488002 10.390363 0.000000 11 C 2.494415 4.447412 5.929781 10.046085 1.559951 12 C 3.586940 2.425691 3.605241 10.451351 1.545800 13 C 4.669365 3.409358 4.386117 11.829477 1.533406 14 C 3.018763 5.376487 7.009869 10.085501 2.550037 15 C 1.298392 4.884406 6.488544 8.867629 2.553567 16 C 5.519493 4.295947 4.659780 12.928734 2.574581 17 C 5.495347 3.689003 4.700548 12.221051 2.546864 18 C 1.376529 5.987998 7.756086 6.861727 4.435747 19 C 6.848958 5.214976 5.202571 14.223800 3.864203 20 C 6.830068 4.713901 5.236730 13.572976 3.841964 21 C 6.059099 2.196953 1.323571 12.313843 3.594819 22 C 2.313956 6.459959 7.932484 7.769753 4.805014 23 C 7.391136 5.364098 5.450255 14.493693 4.329297 24 C 2.453197 6.714615 8.615667 5.392295 5.549441 25 C 6.402980 1.322769 1.352565 11.777757 4.116793 26 C 3.743545 7.843954 9.629541 4.830628 6.819668 27 C 2.828233 6.591379 8.674646 4.831245 5.636091 28 C 4.877459 8.717864 10.572030 3.509213 7.924392 29 C 4.213329 7.605210 9.706486 3.509482 6.927497 30 C 5.069921 8.615053 10.611658 2.590980 7.975979 31 C 6.464217 9.753273 11.757050 1.162659 9.295178 32 H 3.327773 4.959248 6.082548 10.933730 2.142270 33 H 2.972933 2.730923 4.162130 9.479889 2.159789 34 H 4.067526 3.300840 3.916568 11.131400 2.193584 35 H 2.788837 5.287305 7.161556 9.302559 2.828769 36 H 4.057126 5.499135 6.959133 11.051073 2.764468 37 H 3.250589 6.381103 7.969261 10.119916 3.498861 38 H 3.788695 1.921182 4.050942 9.738528 1.932031 39 H 5.268540 3.538230 4.939744 11.520023 2.709103 40 H 7.580951 6.051505 5.757666 15.062941 4.726879 41 H 7.571708 5.289685 5.822829 13.981954 4.712020 42 H 6.410180 3.226026 2.152633 12.918181 4.004049 43 H 3.358003 7.318833 8.674679 7.741328 5.824185 44 H 7.105747 2.102383 2.149514 11.943420 4.950603 45 H 4.108440 8.208622 9.829425 5.631448 7.095627 46 H 2.446331 5.907488 8.069263 5.650480 4.877429 47 H 5.844271 9.638256 11.411384 3.492060 8.893971 48 H 4.841984 7.789003 9.953464 3.492752 7.268697 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901735 3.066680 0.000000 15 C 1.504671 2.906095 3.870914 2.485992 0.000000 16 C 3.155123 3.098673 1.395172 3.813613 4.486532 17 C 3.570322 3.635425 1.396258 3.628591 4.915796 18 C 3.672370 4.449743 5.905517 4.275578 2.218702 19 C 4.435458 4.400197 2.450309 4.832908 5.824537 20 C 4.744224 4.800175 2.441079 4.681954 6.168685 21 C 4.896071 2.530906 3.609249 6.110980 5.431319 22 C 3.910869 4.571908 6.187055 4.756873 2.436332 23 C 5.069544 5.082686 2.795985 5.174682 6.526000 24 C 4.938420 5.578806 7.044895 5.325995 3.582464 25 C 5.634046 3.474952 4.213434 6.560414 6.142880 26 C 6.168991 6.680557 8.326506 6.619041 4.728365 27 C 5.218580 5.877665 7.077773 5.347068 4.120561 28 C 7.360382 7.819771 9.434161 7.689202 5.975578 29 C 6.580940 7.143400 8.347604 6.620802 5.505693 30 C 7.542186 8.027184 9.448581 7.694568 6.305292 31 C 8.916339 9.352476 10.749060 8.998909 7.715451 32 H 1.094343 2.812470 2.633325 2.149631 2.107390 33 H 2.798789 1.093064 3.463434 4.149376 2.579342 34 H 2.762724 1.089948 2.829994 4.230682 3.124383 35 H 2.165248 4.184884 3.537960 1.091002 2.743761 36 H 2.170609 4.234977 2.692157 1.092994 3.440907 37 H 2.162975 4.699319 4.008226 1.093024 2.718730 38 H 3.220037 2.409644 2.727076 3.781445 3.745967 39 H 3.761868 3.869268 2.130344 3.645684 4.943533 40 H 5.145140 5.084881 3.426299 5.607612 6.464634 41 H 5.628967 5.707774 3.426356 5.390950 7.026905 42 H 5.086317 2.870353 3.919100 6.387108 5.615766 43 H 4.944826 5.449426 7.188716 5.797009 3.496177 44 H 6.481073 4.457951 5.010551 7.275151 6.979254 45 H 6.356976 6.822710 8.582459 6.942776 4.859619 46 H 4.565035 5.317288 6.248042 4.563383 3.713114 47 H 8.300168 8.702805 10.410594 8.673575 6.872191 48 H 7.043782 7.601289 8.608221 6.936111 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640084 6.814341 0.000000 19 C 1.384615 2.782718 7.998667 0.000000 20 C 2.758201 1.391168 8.149098 2.424687 0.000000 21 C 3.744976 4.286235 6.826293 4.501571 4.967776 22 C 6.654364 7.289137 1.372954 8.007444 8.555815 23 C 2.367543 2.385241 8.645043 1.386527 1.385664 24 C 7.917033 7.797100 1.469654 9.266942 9.165014 25 C 4.877266 4.314789 7.252525 5.542620 5.040535 26 C 9.117326 9.143928 2.509722 10.483683 10.510546 27 C 8.133393 7.594757 2.481071 9.430583 8.962068 28 C 10.316498 10.141560 3.778462 11.674495 11.520285 29 C 9.454413 8.763516 3.760529 10.734628 10.120408 30 C 10.473084 9.976414 4.270775 11.793951 11.348624 31 C 11.819643 11.195298 5.699077 13.125808 12.557435 32 H 2.736675 3.856074 4.305599 3.967525 4.822787 33 H 4.135604 4.487382 3.628621 5.466149 5.742830 34 H 2.891524 4.123832 4.787076 4.167587 5.117538 35 H 4.548217 3.839404 4.089522 5.566468 4.988520 36 H 3.347279 3.002398 5.342222 4.128837 3.842416 37 H 4.527543 4.630487 4.294487 5.489172 5.574008 38 H 4.015341 2.893808 4.928731 5.069053 4.213440 39 H 3.351904 1.084164 6.606271 3.866821 2.148142 40 H 2.152417 3.866103 8.650486 1.083440 3.410881 41 H 3.842238 2.165457 8.917645 3.400446 1.084121 42 H 3.676430 4.781571 7.099536 4.361384 5.342847 43 H 7.572927 8.328522 2.219766 8.915309 9.581923 44 H 5.763139 4.862629 7.956967 6.323491 5.493188 45 H 9.229529 9.525914 2.744184 10.600641 10.868656 46 H 7.383910 6.649302 2.668701 8.633476 8.001659 47 H 11.240651 11.165008 4.653936 12.608542 12.543506 48 H 9.803671 8.856475 4.628107 11.027598 10.178069 21 22 23 24 25 21 C 0.000000 22 C 6.865973 0.000000 23 C 5.039455 8.844954 0.000000 24 C 7.829011 2.537099 9.800631 0.000000 25 C 2.089243 7.654419 5.589851 7.956742 0.000000 26 C 8.833106 3.023295 11.093473 1.402923 9.031438 27 C 8.045828 3.775601 9.771821 1.402355 7.827407 28 C 9.883750 4.406698 12.200164 2.424385 9.869862 29 C 9.184161 4.956927 11.006451 2.425259 8.776382 30 C 10.047726 5.215311 12.165926 2.801316 9.757670 31 C 11.279656 6.619985 13.437215 4.229636 10.841262 32 H 4.931863 4.210357 4.841042 5.685565 6.023745 33 H 3.201145 3.814251 6.125417 4.662364 3.870492 34 H 2.644258 4.596326 5.107550 6.056715 4.134341 35 H 6.394953 4.866512 5.723453 4.890035 6.515558 36 H 6.130144 5.780540 4.312252 6.390231 6.560702 37 H 6.992250 4.638550 5.929340 5.349384 7.579653 38 H 3.676304 5.656469 5.115918 5.626759 3.139002 39 H 4.673871 7.271884 3.372240 7.419844 4.259035 40 H 5.013012 8.508883 2.162160 9.982410 6.291570 41 H 5.752833 9.428319 2.144633 9.837035 5.505672 42 H 1.081205 6.933268 5.137430 8.216946 3.149026 43 H 7.602634 1.080619 9.816346 2.947142 8.460830 44 H 3.135009 8.473710 6.176467 8.520958 1.081465 45 H 8.945452 2.725231 11.329847 2.165018 9.368969 46 H 7.481207 4.041488 8.876008 2.146418 7.163507 47 H 10.712508 5.065774 13.185264 3.407462 10.756821 48 H 9.543788 5.899327 11.167066 3.408624 8.917863 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136970 8.074132 7.515917 8.388941 33 H 5.702765 5.023931 6.817079 6.258305 7.061776 34 H 7.053661 6.554383 8.282877 7.860857 8.644903 35 H 6.244505 4.653917 7.180330 5.843029 7.012791 36 H 7.699221 6.337765 8.754294 7.578874 8.706204 37 H 6.537056 5.503356 7.625864 6.756745 7.725896 38 H 6.923149 5.325949 7.787061 6.401819 7.563872 39 H 8.796046 7.039223 9.685846 8.115603 9.387398 40 H 11.140793 10.253481 12.380325 11.584972 12.589006 41 H 11.208839 9.502347 12.145382 10.582892 11.865022 42 H 9.154350 8.590566 10.284747 9.784649 10.576926 43 H 2.914560 4.322616 4.251001 5.322139 5.296576 44 H 9.593347 8.244680 10.320369 9.074206 10.085560 45 H 1.084897 3.404082 2.129727 3.873926 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159063 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382022 3.255959 0.000000 34 H 10.009063 2.600694 1.779371 0.000000 35 H 8.253044 3.058782 4.262095 4.741862 0.000000 36 H 9.983799 2.497251 4.715038 4.522363 1.776205 37 H 9.032195 2.474153 4.856142 4.871244 1.774242 38 H 8.734614 4.031691 2.595467 3.460912 3.485379 39 H 10.537635 4.316168 4.524805 4.583234 3.536800 40 H 13.947534 4.492455 6.144166 4.647957 6.436766 41 H 13.010791 5.802727 6.595949 6.117769 5.550450 42 H 11.854725 4.892612 3.584332 2.543418 6.828018 43 H 6.630578 5.142605 4.653965 5.377114 5.922956 44 H 11.073340 6.955243 4.764856 5.186555 7.110678 45 H 4.579426 6.841234 5.857538 7.035060 6.727603 46 H 4.595302 5.568496 4.590121 6.084946 3.764411 47 H 2.674648 8.952499 7.679133 9.101299 8.210228 48 H 2.674653 8.044135 6.782546 8.410847 6.042567 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982831 4.816679 0.000000 39 H 3.161979 4.703489 2.407631 0.000000 40 H 4.931716 6.133619 6.047651 4.950171 0.000000 41 H 4.514281 6.281910 4.762548 2.499037 4.299195 42 H 6.394118 7.165866 4.506810 5.344454 4.652646 43 H 6.815839 5.598874 6.651068 8.332546 9.348735 44 H 7.244158 8.325832 3.662558 4.640789 7.107311 45 H 8.026543 6.781264 7.418358 9.290130 11.169118 46 H 5.484982 4.852753 4.466815 6.038834 9.507869 47 H 9.749715 8.557192 8.798582 10.735911 13.276567 48 H 7.810247 7.145134 6.522421 8.103580 11.935198 41 42 43 44 45 41 H 0.000000 42 H 6.217612 0.000000 43 H 10.473558 7.597288 0.000000 44 H 5.767593 4.166306 9.282418 0.000000 45 H 11.639675 9.144877 2.246486 10.012303 0.000000 46 H 8.494048 8.085705 4.795916 7.557533 4.296970 47 H 13.190956 11.066860 4.697754 11.212851 2.451857 48 H 10.535524 10.230404 6.345084 9.101716 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760239 0.0623323 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4215663176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2165 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1420 425. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000447 -0.000002922 -0.000001972 2 9 0.000000278 -0.000002250 -0.000000671 3 9 -0.000000094 0.000001156 -0.000000167 4 8 -0.000000218 0.000001287 0.000000559 5 7 -0.000000140 -0.000001095 0.000002949 6 7 0.000000184 -0.000000169 -0.000001267 7 7 -0.000000121 0.000000235 0.000003324 8 7 -0.000000072 -0.000001245 0.000004913 9 7 -0.000000339 0.000002455 -0.000000031 10 6 0.000000022 0.000000014 0.000000080 11 6 0.000000058 -0.000000359 -0.000001523 12 6 0.000000120 -0.000001286 0.000001238 13 6 -0.000000091 0.000000341 -0.000000085 14 6 0.000000057 0.000000962 -0.000002680 15 6 0.000000214 -0.000000979 -0.000001490 16 6 0.000000000 -0.000000819 -0.000000423 17 6 -0.000000182 0.000001754 0.000000391 18 6 0.000000121 -0.000001068 -0.000001412 19 6 0.000000246 -0.000000568 -0.000000333 20 6 -0.000000293 0.000002070 0.000000267 21 6 -0.000000029 -0.000001756 0.000003494 22 6 0.000000416 -0.000002531 -0.000001684 23 6 -0.000000158 0.000000902 -0.000000197 24 6 0.000000136 -0.000000311 -0.000001061 25 6 -0.000000433 0.000000318 0.000004787 26 6 0.000000140 -0.000001120 -0.000001159 27 6 -0.000000122 0.000001236 -0.000000754 28 6 0.000000070 -0.000000485 -0.000000596 29 6 -0.000000439 0.000001914 -0.000000529 30 6 -0.000000227 0.000001118 -0.000000593 31 6 0.000000135 0.000001981 -0.000000371 32 1 0.000000307 -0.000001266 -0.000002001 33 1 0.000000092 -0.000001385 0.000001343 34 1 0.000000260 -0.000002364 0.000000775 35 1 -0.000000092 0.000001927 -0.000002258 36 1 0.000000013 0.000001444 -0.000002671 37 1 0.000000130 0.000000691 -0.000003796 38 1 -0.000000282 0.000001417 0.000001686 39 1 -0.000000335 0.000002677 0.000000610 40 1 0.000000198 -0.000001489 -0.000000769 41 1 -0.000000427 0.000003201 0.000000484 42 1 0.000000201 -0.000002878 0.000003076 43 1 0.000000508 -0.000003460 -0.000001843 44 1 -0.000000428 0.000001014 0.000005610 45 1 0.000000427 -0.000002288 -0.000001496 46 1 -0.000000148 0.000001847 -0.000000587 47 1 0.000000230 -0.000001027 -0.000000986 48 1 -0.000000339 0.000003158 -0.000000184 ------------------------------------------------------------------- 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 0.000000329 RMS 0.000000055 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= -2.14D-11 DEPred=-1.80D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-4.70096376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36875 0.63125 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 0.00000 -0.00000 0.00000 0.00000 3.23241 R3 2.55181 0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 -0.00000 0.00000 -0.00000 2.65393 R6 1.84544 0.00000 -0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 -0.00000 0.00000 0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 -0.00000 0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 0.00000 -0.00000 2.50119 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 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 -0.00000 -0.00000 2.61654 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 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-3.14140 D115 3.14041 0.00000 0.00000 -0.00000 -0.00000 3.14041 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D122 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 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 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.483036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750569 -1.701783 2.561314 2 9 0 -3.564247 -1.135655 1.728426 3 9 0 -6.998805 -1.092802 -1.443554 4 8 0 -0.864751 0.296270 -1.249963 5 7 0 -2.135512 2.031954 0.742234 6 7 0 1.550923 -1.020046 0.227144 7 7 0 -1.833454 2.739976 -0.366259 8 7 0 -3.515233 3.729888 0.759056 9 7 0 8.659186 0.911986 -1.677951 10 6 0 -1.554881 -0.207059 -0.135187 11 6 0 -0.884130 -1.560266 0.255158 12 6 0 -1.433967 0.798778 1.032361 13 6 0 -3.029926 -0.450652 -0.476126 14 6 0 -0.801610 -2.504711 -0.945165 15 6 0 0.479664 -1.381929 0.865320 16 6 0 -3.962320 -0.898757 0.460008 17 6 0 -3.507818 -0.232457 -1.769783 18 6 0 2.650895 -0.965762 1.052945 19 6 0 -5.297010 -1.122078 0.166938 20 6 0 -4.838945 -0.442698 -2.115106 21 6 0 -3.139742 2.632611 1.396888 22 6 0 2.402109 -1.304627 2.359956 23 6 0 -5.712466 -0.884498 -1.134373 24 6 0 3.947693 -0.566701 0.488190 25 6 0 -2.690725 3.745944 -0.313027 26 6 0 5.110917 -0.519180 1.271035 27 6 0 4.033278 -0.222367 -0.868537 28 6 0 6.322940 -0.139941 0.719962 29 6 0 5.240445 0.158395 -1.431421 30 6 0 6.394704 0.201823 -0.638255 31 6 0 7.643016 0.593330 -1.211440 32 1 0 -1.525468 -2.012169 1.018084 33 1 0 -0.376776 1.029772 1.186557 34 1 0 -1.850126 0.392417 1.954136 35 1 0 -0.146596 -2.087143 -1.711245 36 1 0 -1.792583 -2.665236 -1.377416 37 1 0 -0.401457 -3.472660 -0.632670 38 1 0 -1.066349 1.250163 -1.305907 39 1 0 -2.801651 0.105022 -2.520015 40 1 0 -5.984065 -1.468834 0.929537 41 1 0 -5.197505 -0.270198 -3.123569 42 1 0 -3.552449 2.246649 2.318685 43 1 0 3.084732 -1.344374 3.196727 44 1 0 -2.712092 4.513925 -1.074156 45 1 0 5.076425 -0.781586 2.323155 46 1 0 3.134879 -0.257820 -1.474215 47 1 0 7.216263 -0.107074 1.334352 48 1 0 5.295615 0.422980 -2.482055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430784 0.000000 3 F 8.744291 4.675412 0.000000 4 O 4.596446 4.267141 6.292345 0.000000 5 N 5.057600 3.612147 6.180079 2.931941 0.000000 6 N 2.560016 5.332183 8.711737 3.122501 4.813504 7 N 5.914143 4.733272 6.521625 2.773268 1.349552 8 N 7.137805 4.961411 6.343903 4.780266 2.187897 9 N 9.346089 12.853348 15.787551 9.553411 11.119223 10 C 3.849730 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835002 12 C 3.655504 2.960512 6.377746 2.405312 1.448123 13 C 5.008345 2.369553 4.135248 2.417581 2.906494 14 C 3.917825 4.081001 6.375508 2.818224 5.020751 15 C 1.747024 4.142321 7.832112 3.016327 4.302196 16 C 5.222228 1.350359 3.589072 3.734572 3.464960 17 C 6.249095 3.613366 3.610208 2.745099 3.649795 18 C 2.535378 6.254048 9.968216 4.388152 5.656194 19 C 6.530108 2.332573 2.343213 4.864590 4.502661 20 C 7.395734 4.108258 2.353425 4.133856 4.647240 21 C 5.939477 3.806567 6.069528 4.199986 1.340835 22 C 1.710515 6.002065 10.143409 5.125111 5.860017 23 C 7.489785 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634863 11.128083 5.188980 6.619889 25 C 7.055642 5.362890 6.576558 4.014010 2.087965 26 C 4.698511 8.709059 12.423502 6.536742 7.700561 27 C 4.972799 8.080885 11.081297 4.940158 6.762434 28 C 6.072993 9.988239 13.529879 7.465507 8.732871 29 C 6.289768 9.443612 12.303043 6.109448 7.914527 30 C 6.761451 10.323310 13.480009 7.285795 8.832877 31 C 8.185783 11.714732 14.740414 8.513039 10.075023 32 H 2.767353 2.330125 6.071434 3.302950 4.099168 33 H 3.259180 3.891358 7.434653 2.590903 2.072425 34 H 3.393812 2.307413 6.345002 3.353574 2.058697 35 H 4.382713 4.941357 6.929151 2.531638 5.190598 36 H 4.786383 3.889044 5.438903 3.106064 5.164698 37 H 3.829452 4.586895 7.060188 3.847146 5.932797 38 H 5.193320 4.597695 6.379848 0.976566 2.439095 39 H 6.457764 4.491111 4.495515 2.324045 3.846956 40 H 6.933417 2.569971 2.608190 5.837224 5.205954 41 H 8.351463 5.192149 2.596884 4.754371 5.442439 42 H 5.845080 3.433443 6.097848 4.874725 2.130494 43 H 2.445364 6.812370 11.102847 6.169537 6.683941 44 H 7.990100 6.363834 7.067372 4.607839 3.129200 45 H 4.429053 8.668350 12.652910 7.016162 7.901099 46 H 4.904636 7.477017 10.168071 4.044051 6.158955 47 H 6.771538 10.836636 14.517458 8.493772 9.611542 48 H 7.113904 9.932505 12.430963 6.283647 8.258722 6 7 8 9 10 6 N 0.000000 7 N 5.093515 0.000000 8 N 6.964965 2.252696 0.000000 9 N 7.608518 10.731150 12.731694 0.000000 10 C 3.230828 2.969177 4.488006 10.390358 0.000000 11 C 2.494415 4.447410 5.929785 10.046085 1.559951 12 C 3.586930 2.425691 3.605241 10.451332 1.545800 13 C 4.669365 3.409358 4.386127 11.829476 1.533406 14 C 3.018766 5.376484 7.009875 10.085507 2.550037 15 C 1.298392 4.884405 6.488542 8.867629 2.553567 16 C 5.519491 4.295948 4.659794 12.928731 2.574581 17 C 5.495350 3.689001 4.700560 12.221054 2.546863 18 C 1.376529 5.987990 7.756071 6.861727 4.435745 19 C 6.848957 5.214976 5.202587 14.223798 3.864204 20 C 6.830072 4.713900 5.236745 13.572981 3.841964 21 C 6.059087 2.196953 1.323571 12.313808 3.594824 22 C 2.313956 6.459958 7.932475 7.769754 4.805015 23 C 7.391138 5.364097 5.450272 14.493696 4.329297 24 C 2.453197 6.714601 8.615643 5.392296 5.549438 25 C 6.402969 1.322769 1.352565 11.777725 4.116795 26 C 3.743546 7.843923 9.629494 4.830628 6.819658 27 C 2.828232 6.591382 8.674641 4.831245 5.636094 28 C 4.877459 8.717831 10.571980 3.509214 7.924383 29 C 4.213328 7.605208 9.706474 3.509482 6.927498 30 C 5.069921 8.615033 10.611624 2.590980 7.975974 31 C 6.464217 9.753251 11.757013 1.162659 9.295173 32 H 3.327773 4.959248 6.082555 10.933730 2.142270 33 H 2.972919 2.730925 4.162127 9.479867 2.159789 34 H 4.067516 3.300840 3.916569 11.131381 2.193584 35 H 2.788838 5.287302 7.161561 9.302563 2.828771 36 H 4.057128 5.499130 6.959141 11.051077 2.764466 37 H 3.250597 6.381100 7.969266 10.119930 3.498861 38 H 3.788694 1.921180 4.050943 9.738522 1.932031 39 H 5.268544 3.538227 4.939753 11.520028 2.709102 40 H 7.580950 6.051507 5.757683 15.062938 4.726879 41 H 7.571713 5.289683 5.822844 13.981962 4.712020 42 H 6.410167 3.226026 2.152633 12.918144 4.004054 43 H 3.358003 7.318835 8.674671 7.741330 5.824186 44 H 7.105737 2.102383 2.149514 11.943387 4.950604 45 H 4.108442 8.208580 9.829364 5.631448 7.095615 46 H 2.446329 5.907511 8.069281 5.650480 4.877439 47 H 5.844272 9.638214 11.411321 3.492060 8.893959 48 H 4.841983 7.789011 9.953466 3.492752 7.268702 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901734 3.066684 0.000000 15 C 1.504672 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098675 1.395172 3.813619 4.486531 17 C 3.570322 3.635425 1.396258 3.628595 4.915797 18 C 3.672370 4.449733 5.905516 4.275581 2.218702 19 C 4.435459 4.400198 2.450309 4.832915 5.824536 20 C 4.744225 4.800176 2.441080 4.681959 6.168687 21 C 4.896074 2.530906 3.609259 6.110986 5.431316 22 C 3.910869 4.571904 6.187054 4.756874 2.436331 23 C 5.069545 5.082687 2.795985 5.174689 6.526000 24 C 4.938420 5.578792 7.044894 5.325999 3.582464 25 C 5.634047 3.474952 4.213440 6.560416 6.142878 26 C 6.168992 6.680531 8.326499 6.619052 4.728366 27 C 5.218580 5.877663 7.077779 5.347065 4.120560 28 C 7.360383 7.819745 9.434155 7.689213 5.975579 29 C 6.580940 7.143395 8.347608 6.620801 5.505693 30 C 7.542187 8.027167 9.448580 7.694573 6.305292 31 C 8.916339 9.352458 10.749059 8.998914 7.715451 32 H 1.094343 2.812472 2.633324 2.149632 2.107390 33 H 2.798787 1.093064 3.463434 4.149373 2.579338 34 H 2.762724 1.089948 2.829994 4.230683 3.124380 35 H 2.165248 4.184883 3.537968 1.091002 2.743759 36 H 2.170609 4.234976 2.692160 1.092994 3.440907 37 H 2.162975 4.699318 4.008228 1.093023 2.718731 38 H 3.220037 2.409645 2.727075 3.781442 3.745970 39 H 3.761868 3.869267 2.130343 3.645686 4.943535 40 H 5.145141 5.084882 3.426299 5.607619 6.464632 41 H 5.628968 5.707774 3.426356 5.390955 7.026908 42 H 5.086322 2.870353 3.919112 6.387117 5.615763 43 H 4.944826 5.449424 7.188715 5.797008 3.496176 44 H 6.481073 4.457951 5.010557 7.275152 6.979252 45 H 6.356979 6.822676 8.582448 6.942793 4.859620 46 H 4.565034 5.317300 6.248054 4.563371 3.713113 47 H 8.300169 8.702773 10.410584 8.673589 6.872192 48 H 7.043781 7.601291 8.608229 6.936105 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640081 6.814343 0.000000 19 C 1.384615 2.782718 7.998664 0.000000 20 C 2.758201 1.391168 8.149101 2.424687 0.000000 21 C 3.744989 4.286245 6.826277 4.501585 4.967788 22 C 6.654359 7.289138 1.372954 8.007440 8.555815 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917030 7.797103 1.469654 9.266940 9.165017 25 C 4.877273 4.314795 7.252514 5.542629 5.040542 26 C 9.117317 9.143926 2.509723 10.483676 10.510545 27 C 8.133396 7.594767 2.481071 9.430586 8.962077 28 C 10.316490 10.141558 3.778463 11.674488 11.520285 29 C 9.454415 8.763524 3.760529 10.734632 10.120417 30 C 10.473080 9.976417 4.270776 11.793949 11.348629 31 C 11.819640 11.195301 5.699077 13.125807 12.557441 32 H 2.736674 3.856072 4.305599 3.967523 4.822785 33 H 4.135605 4.487382 3.628608 5.466149 5.742831 34 H 2.891524 4.123830 4.787064 4.167586 5.117537 35 H 4.548225 3.839414 4.089523 5.566479 4.988532 36 H 3.347287 3.002399 5.342224 4.128847 3.842420 37 H 4.527545 4.630488 4.294494 5.489175 5.574010 38 H 4.015341 2.893806 4.928732 5.069052 4.213438 39 H 3.351904 1.084164 6.606275 3.866821 2.148143 40 H 2.152417 3.866103 8.650482 1.083440 3.410881 41 H 3.842238 2.165457 8.917649 3.400447 1.084121 42 H 3.676447 4.781583 7.099518 4.361403 5.342861 43 H 7.572922 8.328523 2.219766 8.915303 9.581923 44 H 5.763146 4.862635 7.956956 6.323499 5.493195 45 H 9.229516 9.525908 2.744185 10.600630 10.868651 46 H 7.383918 6.649318 2.668700 8.633485 8.001674 47 H 11.240639 11.165003 4.653937 12.608532 12.543503 48 H 9.803677 8.856487 4.628107 11.027605 10.178082 21 22 23 24 25 21 C 0.000000 22 C 6.865963 0.000000 23 C 5.039469 8.844952 0.000000 24 C 7.828988 2.537099 9.800632 0.000000 25 C 2.089243 7.654415 5.589859 7.956724 0.000000 26 C 8.833062 3.023295 11.093469 1.402923 9.031398 27 C 8.045823 3.775602 9.771828 1.402355 7.827407 28 C 9.883705 4.406698 12.200161 2.424385 9.869819 29 C 9.184149 4.956927 11.006458 2.425259 8.776376 30 C 10.047696 5.215312 12.165928 2.801316 9.757643 31 C 11.279623 6.619986 13.437217 4.229637 10.841232 32 H 4.931871 4.210356 4.841040 5.685565 6.023749 33 H 3.201142 3.814247 6.125417 4.662346 3.870492 34 H 2.644258 4.596320 5.107549 6.056700 4.134341 35 H 6.394958 4.866509 5.723465 4.890037 6.515560 36 H 6.130153 5.780541 4.312260 6.390235 6.560703 37 H 6.992256 4.638552 5.929343 5.349395 7.579655 38 H 3.676305 5.656474 5.115917 5.626757 3.139002 39 H 4.673878 7.271887 3.372240 7.419848 4.259039 40 H 5.013027 8.508877 2.162160 9.982407 6.291579 41 H 5.752844 9.428321 2.144633 9.837041 5.505679 42 H 1.081205 6.933255 5.137448 8.216921 3.149026 43 H 7.602625 1.080619 9.816344 2.947142 8.460828 44 H 3.135009 8.473708 6.176474 8.520940 1.081465 45 H 8.945396 2.725232 11.329840 2.165019 9.368917 46 H 7.481222 4.041488 8.876020 2.146418 7.163529 47 H 10.712452 5.065775 13.185258 3.407462 10.756766 48 H 9.543789 5.899328 11.167077 3.408624 8.917870 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074133 7.515917 8.388942 33 H 5.702733 5.023927 6.817047 6.258297 7.061755 34 H 7.053635 6.554380 8.282850 7.860850 8.644886 35 H 6.244513 4.653912 7.180338 5.843026 7.012794 36 H 7.699231 6.337761 8.754303 7.578871 8.706208 37 H 6.537079 5.503355 7.625886 6.756747 7.725909 38 H 6.923136 5.325958 7.787049 6.401825 7.563867 39 H 8.796045 7.039234 9.685846 8.115614 9.387403 40 H 11.140785 10.253483 12.380318 11.584974 12.589003 41 H 11.208841 9.502359 12.145384 10.582904 11.865029 42 H 9.154305 8.590558 10.284700 9.784635 10.576893 43 H 2.914560 4.322616 4.251002 5.322140 5.296577 44 H 9.593307 8.244681 10.320326 9.074201 10.085533 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382000 3.255961 0.000000 34 H 10.009045 2.600697 1.779371 0.000000 35 H 8.253047 3.058782 4.262089 4.741861 0.000000 36 H 9.983803 2.497252 4.715035 4.522365 1.776206 37 H 9.032208 2.474151 4.856139 4.871244 1.774243 38 H 8.734608 4.031691 2.595469 3.460912 3.485377 39 H 10.537640 4.316165 4.524805 4.583232 3.536808 40 H 13.947532 4.492454 6.144167 4.647957 6.436776 41 H 13.010799 5.802725 6.595949 6.117768 5.550463 42 H 11.854690 4.892622 3.584328 2.543419 6.828026 43 H 6.630579 5.142604 4.653964 5.377109 5.922953 44 H 11.073309 6.955245 4.764855 5.186556 7.110679 45 H 4.579426 6.841238 5.857497 7.035025 6.727616 46 H 4.595303 5.568494 4.590133 6.084954 3.764396 47 H 2.674648 8.952501 7.679095 9.101266 8.210239 48 H 2.674653 8.044134 6.782546 8.410847 6.042559 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.982823 4.816678 0.000000 39 H 3.161974 4.703489 2.407629 0.000000 40 H 4.931727 6.133622 6.047651 4.950171 0.000000 41 H 4.514284 6.281912 4.762546 2.499037 4.299194 42 H 6.394131 7.165874 4.506811 5.344463 4.652667 43 H 6.815839 5.598874 6.651075 8.332550 9.348728 44 H 7.244157 8.325832 3.662557 4.640792 7.107319 45 H 8.026558 6.781296 7.418340 9.290126 11.169106 46 H 5.484970 4.852738 4.466839 6.038852 9.507876 47 H 9.749727 8.557219 8.798564 10.735908 13.276556 48 H 7.810240 7.145129 6.522434 8.103595 11.935204 41 42 43 44 45 41 H 0.000000 42 H 6.217625 0.000000 43 H 10.473560 7.597274 0.000000 44 H 5.767600 4.166306 9.282417 0.000000 45 H 11.639672 9.144818 2.246487 10.012250 0.000000 46 H 8.494065 8.085717 4.795916 7.557557 4.296970 47 H 13.190956 11.066801 4.697755 11.212796 2.451857 48 H 10.535541 10.230402 6.345085 9.101724 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760235 0.0623324 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4214773932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3339 2809. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1628 992. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000486 -0.000002841 -0.000001857 2 9 0.000000336 -0.000002213 -0.000000713 3 9 -0.000000160 0.000001160 -0.000000202 4 8 -0.000000148 0.000001386 0.000000558 5 7 0.000000009 -0.000000893 0.000002541 6 7 0.000000023 -0.000000193 -0.000001281 7 7 -0.000000289 0.000000329 0.000003606 8 7 -0.000000244 -0.000001026 0.000004839 9 7 -0.000000296 0.000002462 -0.000000019 10 6 -0.000000051 0.000000034 0.000000108 11 6 0.000000178 -0.000000394 -0.000001600 12 6 0.000000067 -0.000001333 0.000001213 13 6 0.000000013 0.000000304 0.000000100 14 6 0.000000012 0.000001043 -0.000002614 15 6 0.000000183 -0.000000959 -0.000001592 16 6 0.000000222 -0.000000802 -0.000000374 17 6 -0.000000265 0.000001778 0.000000270 18 6 0.000000320 -0.000001001 -0.000001284 19 6 -0.000000057 -0.000000568 -0.000000565 20 6 -0.000000238 0.000002070 0.000000250 21 6 0.000000030 -0.000001911 0.000003583 22 6 0.000000405 -0.000002587 -0.000001771 23 6 -0.000000041 0.000000872 -0.000000023 24 6 0.000000068 -0.000000318 -0.000001076 25 6 -0.000000166 -0.000000016 0.000004690 26 6 0.000000161 -0.000001148 -0.000001219 27 6 -0.000000091 0.000001231 -0.000000620 28 6 0.000000138 -0.000000385 -0.000001058 29 6 -0.000000146 0.000001989 -0.000000423 30 6 -0.000000092 0.000001122 -0.000000437 31 6 -0.000000260 0.000001865 -0.000000270 32 1 0.000000243 -0.000001305 -0.000001966 33 1 0.000000080 -0.000001410 0.000001327 34 1 0.000000223 -0.000002365 0.000000817 35 1 -0.000000104 0.000001910 -0.000002253 36 1 -0.000000027 0.000001415 -0.000002704 37 1 0.000000155 0.000000658 -0.000003806 38 1 -0.000000252 0.000001392 0.000001676 39 1 -0.000000384 0.000002660 0.000000601 40 1 0.000000247 -0.000001479 -0.000000737 41 1 -0.000000401 0.000003195 0.000000521 42 1 0.000000141 -0.000002919 0.000003207 43 1 0.000000524 -0.000003473 -0.000001855 44 1 -0.000000474 0.000001036 0.000005636 45 1 0.000000332 -0.000002348 -0.000001461 46 1 -0.000000202 0.000001882 -0.000000642 47 1 0.000000170 -0.000001073 -0.000001007 48 1 -0.000000378 0.000003167 -0.000000116 ------------------------------------------------------------------- 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 0.000000126 RMS 0.000000033 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= -3.32D-11 DEPred=-1.48D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.34185307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75946 0.24054 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65393 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 -0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 0.00000 0.00000 -0.00000 0.00000 2.73656 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 -0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 0.00000 0.00000 0.00000 0.00000 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 2.04207 -0.00000 0.00000 -0.00000 0.00000 2.04207 R40 2.65114 -0.00000 -0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 -0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 0.00000 -0.00000 0.00000 0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 -0.00000 -0.00000 0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69914 -0.00000 -0.00000 0.00000 0.00000 2.69914 A1 1.56373 -0.00000 -0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 0.00000 0.00000 0.00000 0.00000 1.86931 A3 2.09774 0.00000 -0.00000 0.00000 0.00000 2.09774 A4 1.91096 0.00000 0.00000 0.00000 0.00000 1.91096 A5 2.27378 -0.00000 -0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A7 1.79351 0.00000 -0.00000 -0.00000 -0.00000 1.79351 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 1.90864 -0.00000 -0.00000 -0.00000 -0.00000 1.90864 A14 1.92468 -0.00000 -0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 -0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 0.00000 -0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 0.00000 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1.89118 A36 1.98258 -0.00000 -0.00000 -0.00000 -0.00000 1.98258 A37 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A38 2.19141 -0.00000 -0.00000 -0.00000 -0.00000 2.19141 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04281 0.00000 -0.00000 -0.00000 -0.00000 2.04281 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 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 A44 2.09267 -0.00000 -0.00000 -0.00000 -0.00000 2.09267 A45 2.00047 -0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A47 2.20524 -0.00000 0.00000 -0.00000 -0.00000 2.20524 A48 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 A49 2.11054 -0.00000 -0.00000 -0.00000 -0.00000 2.11054 A50 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A51 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 A52 2.12154 -0.00000 -0.00000 -0.00000 -0.00000 2.12154 A53 2.09510 -0.00000 -0.00000 -0.00000 -0.00000 2.09510 A54 1.92684 -0.00000 -0.00000 -0.00000 -0.00000 1.92684 A55 2.14389 0.00000 0.00000 0.00000 0.00000 2.14389 A56 2.21243 0.00000 0.00000 0.00000 0.00000 2.21243 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A59 2.25462 -0.00000 -0.00000 -0.00000 -0.00000 2.25462 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08481 -0.00000 -0.00000 -0.00000 -0.00000 2.08481 A62 2.12941 0.00000 -0.00000 -0.00000 -0.00000 2.12941 A63 2.12514 -0.00000 -0.00000 -0.00000 -0.00000 2.12514 A64 2.08552 0.00000 0.00000 0.00000 0.00000 2.08552 A65 2.07252 -0.00000 -0.00000 -0.00000 -0.00000 2.07252 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15824 -0.00000 -0.00000 -0.00000 -0.00000 2.15824 A69 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A70 2.10203 -0.00000 -0.00000 -0.00000 -0.00000 2.10203 A71 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A72 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A73 2.07364 0.00000 0.00000 0.00000 0.00000 2.07364 A74 2.09917 -0.00000 -0.00000 -0.00000 -0.00000 2.09917 A75 2.09104 0.00000 -0.00000 -0.00000 -0.00000 2.09104 A76 2.09886 -0.00000 -0.00000 -0.00000 -0.00000 2.09886 A77 2.09329 0.00000 0.00000 0.00000 0.00000 2.09329 A78 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A79 2.10002 -0.00000 -0.00000 -0.00000 -0.00000 2.10002 A80 2.09297 0.00000 -0.00000 0.00000 0.00000 2.09297 A81 2.09270 0.00000 -0.00000 -0.00000 -0.00000 2.09270 A82 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A83 2.09588 -0.00000 -0.00000 -0.00000 -0.00000 2.09588 A84 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D2 3.12439 -0.00000 -0.00000 -0.00000 -0.00000 3.12438 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14061 0.00000 -0.00000 0.00000 -0.00000 3.14061 D5 -2.81044 -0.00000 -0.00000 -0.00000 -0.00000 -2.81044 D6 -0.73040 0.00000 -0.00000 -0.00000 -0.00000 -0.73040 D7 1.39089 0.00000 -0.00000 -0.00000 -0.00000 1.39089 D8 3.10532 -0.00000 -0.00000 -0.00000 -0.00000 3.10531 D9 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D10 -0.98486 -0.00000 -0.00000 -0.00000 -0.00000 -0.98487 D11 1.10143 -0.00000 -0.00000 -0.00000 -0.00000 1.10143 D12 -3.12233 0.00000 -0.00000 -0.00000 -0.00000 -3.12233 D13 2.11175 -0.00000 -0.00000 -0.00001 -0.00001 2.11174 D14 -2.08514 -0.00000 -0.00000 -0.00001 -0.00001 -2.08515 D15 -0.02572 -0.00000 -0.00000 -0.00001 -0.00001 -0.02572 D16 -0.00529 0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D17 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D18 -3.10565 0.00000 0.00000 0.00000 0.00000 -3.10564 D19 0.04333 0.00000 0.00000 0.00000 0.00000 0.04334 D20 -0.00805 0.00000 0.00000 0.00000 0.00000 -0.00805 D21 -3.12406 0.00000 0.00000 0.00000 0.00000 -3.12406 D22 0.00504 -0.00000 -0.00000 0.00000 -0.00000 0.00504 D23 -3.13749 -0.00000 -0.00000 -0.00000 -0.00000 -3.13749 D24 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D25 -3.14132 0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D26 0.00782 -0.00000 0.00000 0.00000 0.00000 0.00782 D27 -3.14153 0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D28 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13837 D30 -0.92382 -0.00000 -0.00000 -0.00000 -0.00000 -0.92382 D31 1.24464 -0.00000 -0.00000 -0.00000 -0.00000 1.24464 D32 -2.99029 -0.00000 -0.00000 -0.00000 -0.00000 -2.99030 D33 -2.99435 -0.00000 -0.00000 -0.00000 -0.00000 -2.99436 D34 -0.82589 -0.00000 -0.00000 -0.00000 -0.00000 -0.82589 D35 1.22236 -0.00000 -0.00000 -0.00000 -0.00000 1.22236 D36 1.17279 0.00000 -0.00000 -0.00000 -0.00000 1.17278 D37 -2.94194 0.00000 -0.00000 -0.00000 -0.00000 -2.94194 D38 -0.89369 0.00000 -0.00000 -0.00000 -0.00000 -0.89369 D39 1.16673 0.00000 0.00000 0.00000 0.00000 1.16673 D40 -0.91777 0.00000 0.00000 0.00000 0.00000 -0.91777 D41 -3.01880 -0.00000 0.00000 0.00000 0.00000 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-3.11721 -0.00000 -0.00000 -0.00000 -0.00000 -3.11721 D61 1.06342 -0.00000 -0.00000 -0.00000 -0.00000 1.06342 D62 -1.02534 -0.00000 -0.00000 -0.00000 -0.00000 -1.02534 D63 1.91816 0.00000 -0.00000 -0.00001 -0.00001 1.91815 D64 -1.25073 0.00000 -0.00000 -0.00001 -0.00001 -1.25074 D65 -2.18491 0.00000 -0.00000 -0.00001 -0.00001 -2.18492 D66 0.92938 -0.00000 -0.00000 -0.00001 -0.00001 0.92937 D67 -0.11975 0.00000 -0.00000 -0.00001 -0.00001 -0.11976 D68 2.99454 -0.00000 -0.00000 -0.00001 -0.00001 2.99453 D69 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D70 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 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 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D74 0.00842 -0.00000 -0.00000 -0.00000 -0.00000 0.00842 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 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 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 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D86 3.13870 -0.00000 0.00000 -0.00000 0.00000 3.13870 D87 -3.14025 -0.00000 -0.00000 0.00000 0.00000 -3.14025 D88 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D89 -3.11787 0.00000 0.00001 0.00000 0.00001 -3.11786 D90 0.02399 0.00000 0.00001 0.00000 0.00001 0.02400 D91 0.02267 0.00000 0.00001 0.00000 0.00001 0.02268 D92 -3.11866 0.00000 0.00001 0.00000 0.00001 -3.11866 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 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 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 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D101 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D102 0.00215 -0.00000 0.00000 -0.00000 0.00000 0.00215 D103 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D104 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D105 3.14133 0.00000 -0.00000 0.00000 0.00000 3.14133 D106 0.00075 0.00000 -0.00000 0.00000 0.00000 0.00075 D107 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D108 -3.14059 0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D109 -0.00038 0.00000 -0.00000 0.00000 -0.00000 -0.00038 D110 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D111 3.13963 -0.00000 -0.00000 -0.00000 -0.00000 3.13963 D112 -0.00113 0.00000 -0.00000 0.00000 -0.00000 -0.00113 D113 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D114 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 0.00000 -0.00000 0.00000 0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 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 0.000012 0.000004 NO Predicted change in Energy=-2.774801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701762 2.561320 2 9 0 -3.564249 -1.135656 1.728424 3 9 0 -6.998798 -1.092811 -1.443567 4 8 0 -0.864749 0.296281 -1.249955 5 7 0 -2.135524 2.031956 0.742240 6 7 0 1.550926 -1.020041 0.227145 7 7 0 -1.833465 2.739983 -0.366249 8 7 0 -3.515260 3.729878 0.759057 9 7 0 8.659195 0.911958 -1.677961 10 6 0 -1.554881 -0.207052 -0.135182 11 6 0 -0.884128 -1.560259 0.255163 12 6 0 -1.433974 0.798783 1.032368 13 6 0 -3.029924 -0.450649 -0.476127 14 6 0 -0.801606 -2.504704 -0.945160 15 6 0 0.479667 -1.381919 0.865323 16 6 0 -3.962319 -0.898759 0.460004 17 6 0 -3.507813 -0.232455 -1.769784 18 6 0 2.650898 -0.965755 1.052946 19 6 0 -5.297008 -1.122083 0.166930 20 6 0 -4.838938 -0.442699 -2.115112 21 6 0 -3.139763 2.632602 1.396889 22 6 0 2.402112 -1.304610 2.359959 23 6 0 -5.712461 -0.884503 -1.134381 24 6 0 3.947697 -0.566701 0.488188 25 6 0 -2.690744 3.745943 -0.313020 26 6 0 5.110923 -0.519189 1.271030 27 6 0 4.033282 -0.222365 -0.868539 28 6 0 6.322948 -0.139957 0.719955 29 6 0 5.240450 0.158390 -1.431425 30 6 0 6.394711 0.201809 -0.638261 31 6 0 7.643024 0.593308 -1.211449 32 1 0 -1.525464 -2.012163 1.018089 33 1 0 -0.376784 1.029781 1.186567 34 1 0 -1.850133 0.392418 1.954141 35 1 0 -0.146595 -2.087133 -1.711242 36 1 0 -1.792579 -2.665233 -1.377409 37 1 0 -0.401448 -3.472651 -0.632666 38 1 0 -1.066349 1.250172 -1.305898 39 1 0 -2.801645 0.105027 -2.520014 40 1 0 -5.984064 -1.468842 0.929527 41 1 0 -5.197496 -0.270200 -3.123575 42 1 0 -3.552474 2.246635 2.318683 43 1 0 3.084735 -1.344354 3.196730 44 1 0 -2.712113 4.513925 -1.074147 45 1 0 5.076432 -0.781597 2.323149 46 1 0 3.134881 -0.257812 -1.474215 47 1 0 7.216272 -0.107097 1.334344 48 1 0 5.295619 0.422976 -2.482058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430787 0.000000 3 F 8.744294 4.675413 0.000000 4 O 4.596439 4.267140 6.292346 0.000000 5 N 5.057593 3.612143 6.180077 2.931941 0.000000 6 N 2.560016 5.332187 8.711736 3.122501 4.813514 7 N 5.914136 4.733270 6.521624 2.773270 1.349552 8 N 7.137800 4.961400 6.343888 4.780264 2.187897 9 N 9.346088 12.853357 15.787552 9.553416 11.119251 10 C 3.849726 2.893595 5.668569 1.404402 2.473899 11 C 2.830306 3.087691 6.363441 2.390082 3.835002 12 C 3.655498 2.960510 6.377746 2.405311 1.448123 13 C 5.008344 2.369553 4.135248 2.417581 2.906492 14 C 3.917828 4.080998 6.375503 2.818227 5.020751 15 C 1.747025 4.142323 7.832112 3.016324 4.302198 16 C 5.222230 1.350359 3.589072 3.734571 3.464957 17 C 6.249094 3.613366 3.610208 2.745100 3.649794 18 C 2.535378 6.254054 9.968217 4.388150 5.656204 19 C 6.530111 2.332573 2.343213 4.864590 4.502657 20 C 7.395734 4.108258 2.353425 4.133857 4.647239 21 C 5.939472 3.806557 6.069517 4.199985 1.340835 22 C 1.710515 6.002071 10.143411 5.125106 5.860020 23 C 7.489787 3.587972 1.339272 4.990784 4.982160 24 C 3.975909 7.634870 11.128083 5.188980 6.619905 25 C 7.055635 5.362883 6.576549 4.014010 2.087965 26 C 4.698510 8.709067 12.423503 6.536743 7.700581 27 C 4.972799 8.080890 11.081296 4.940160 6.762450 28 C 6.072993 9.988248 13.529880 7.465510 8.732894 29 C 6.289768 9.443618 12.303042 6.109451 7.914547 30 C 6.761451 10.323318 13.480009 7.285798 8.832900 31 C 8.185782 11.714740 14.740414 8.513043 10.075049 32 H 2.767355 2.330125 6.071436 3.302950 4.099165 33 H 3.259173 3.891357 7.434653 2.590901 2.072425 34 H 3.393807 2.307413 6.345003 3.353573 2.058697 35 H 4.382717 4.941353 6.929142 2.531639 5.190598 36 H 4.786385 3.889038 5.438897 3.106071 5.164698 37 H 3.829458 4.586894 7.060186 3.847147 5.932797 38 H 5.193313 4.597694 6.379849 0.976566 2.439096 39 H 6.457762 4.491112 4.495514 2.324047 3.846956 40 H 6.933420 2.569971 2.608191 5.837224 5.205950 41 H 8.351462 5.192148 2.596884 4.754372 5.442437 42 H 5.845076 3.433430 6.097834 4.874723 2.130494 43 H 2.445364 6.812376 11.102849 6.169531 6.683942 44 H 7.990092 6.363828 7.067363 4.607839 3.129200 45 H 4.429051 8.668358 12.652912 7.016162 7.901118 46 H 4.904637 7.477021 10.168068 4.044051 6.158967 47 H 6.771537 10.836645 14.517460 8.493775 9.611567 48 H 7.113904 9.932510 12.430960 6.283651 8.258741 6 7 8 9 10 6 N 0.000000 7 N 5.093525 0.000000 8 N 6.964976 2.252696 0.000000 9 N 7.608518 10.731178 12.731736 0.000000 10 C 3.230830 2.969178 4.488003 10.390366 0.000000 11 C 2.494415 4.447411 5.929782 10.046086 1.559951 12 C 3.586939 2.425691 3.605241 10.451352 1.545800 13 C 4.669366 3.409357 4.386119 11.829481 1.533406 14 C 3.018763 5.376486 7.009870 10.085501 2.550037 15 C 1.298392 4.884406 6.488543 8.867630 2.553567 16 C 5.519493 4.295946 4.659782 12.928737 2.574581 17 C 5.495349 3.689002 4.700550 12.221056 2.546864 18 C 1.376529 5.987997 7.756084 6.861727 4.435747 19 C 6.848958 5.214975 5.202573 14.223802 3.864203 20 C 6.830070 4.713900 5.236733 13.572981 3.841964 21 C 6.059098 2.196953 1.323571 12.313844 3.594820 22 C 2.313956 6.459958 7.932481 7.769753 4.805014 23 C 7.391137 5.364097 5.450258 14.493697 4.329297 24 C 2.453197 6.714615 8.615665 5.392296 5.549442 25 C 6.402980 1.322769 1.352565 11.777762 4.116793 26 C 3.743545 7.843941 9.629523 4.830628 6.819663 27 C 2.828233 6.591397 8.674663 4.831245 5.636098 28 C 4.877459 8.717853 10.572014 3.509213 7.924389 29 C 4.213329 7.605228 9.706502 3.509482 6.927504 30 C 5.069921 8.615056 10.611658 2.590980 7.975981 31 C 6.464218 9.753277 11.757051 1.162659 9.295180 32 H 3.327773 4.959248 6.082550 10.933730 2.142270 33 H 2.972932 2.730924 4.162129 9.479891 2.159789 34 H 4.067525 3.300840 3.916568 11.131401 2.193584 35 H 2.788837 5.287304 7.161557 9.302559 2.828770 36 H 4.057126 5.499134 6.959135 11.051073 2.764467 37 H 3.250590 6.381102 7.969262 10.119916 3.498861 38 H 3.788696 1.921182 4.050943 9.738534 1.932031 39 H 5.268542 3.538229 4.939746 11.520028 2.709103 40 H 7.580952 6.051505 5.757668 15.062943 4.726879 41 H 7.571710 5.289683 5.822832 13.981960 4.712020 42 H 6.410179 3.226026 2.152633 12.918181 4.004050 43 H 3.358003 7.318833 8.674676 7.741328 5.824185 44 H 7.105748 2.102383 2.149514 11.943426 4.950603 45 H 4.108440 8.208597 9.829393 5.631448 7.095619 46 H 2.446331 5.907522 8.069296 5.650480 4.877443 47 H 5.844271 9.638238 11.411359 3.492060 8.893966 48 H 4.841984 7.789032 9.953493 3.492752 7.268708 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901735 3.066681 0.000000 15 C 1.504671 2.906095 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813615 4.486532 17 C 3.570322 3.635425 1.396258 3.628592 4.915796 18 C 3.672370 4.449741 5.905517 4.275579 2.218702 19 C 4.435458 4.400198 2.450309 4.832910 5.824537 20 C 4.744224 4.800176 2.441079 4.681955 6.168686 21 C 4.896071 2.530906 3.609251 6.110981 5.431318 22 C 3.910869 4.571906 6.187055 4.756874 2.436332 23 C 5.069544 5.082686 2.795985 5.174684 6.526000 24 C 4.938420 5.578805 7.044896 5.325995 3.582464 25 C 5.634046 3.474952 4.213435 6.560414 6.142879 26 C 6.168991 6.680546 8.326502 6.619046 4.728365 27 C 5.218580 5.877676 7.077780 5.347062 4.120561 28 C 7.360382 7.819762 9.434159 7.689207 5.975579 29 C 6.580941 7.143410 8.347611 6.620797 5.505694 30 C 7.542187 8.027185 9.448584 7.694568 6.305292 31 C 8.916340 9.352477 10.749063 8.998909 7.715451 32 H 1.094343 2.812471 2.633325 2.149632 2.107390 33 H 2.798789 1.093064 3.463434 4.149376 2.579341 34 H 2.762724 1.089948 2.829994 4.230683 3.124382 35 H 2.165248 4.184884 3.537962 1.091002 2.743760 36 H 2.170609 4.234977 2.692158 1.092994 3.440907 37 H 2.162975 4.699319 4.008227 1.093024 2.718730 38 H 3.220037 2.409644 2.727075 3.781444 3.745967 39 H 3.761868 3.869268 2.130344 3.645685 4.943533 40 H 5.145141 5.084881 3.426299 5.607614 6.464634 41 H 5.628967 5.707774 3.426356 5.390951 7.026906 42 H 5.086318 2.870353 3.919103 6.387110 5.615765 43 H 4.944826 5.449425 7.188716 5.797009 3.496176 44 H 6.481073 4.457951 5.010552 7.275151 6.979254 45 H 6.356977 6.822691 8.582452 6.942786 4.859619 46 H 4.565035 5.317310 6.248054 4.563370 3.713114 47 H 8.300168 8.702791 10.410589 8.673582 6.872191 48 H 7.043782 7.601306 8.608232 6.936102 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640084 6.814342 0.000000 19 C 1.384615 2.782718 7.998666 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744978 4.286237 6.826290 4.501574 4.967778 22 C 6.654362 7.289137 1.372954 8.007443 8.555815 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917034 7.797102 1.469654 9.266943 9.165016 25 C 4.877266 4.314790 7.252524 5.542621 5.040535 26 C 9.117322 9.143926 2.509722 10.483680 10.510545 27 C 8.133399 7.594765 2.481071 9.430588 8.962075 28 C 10.316496 10.141559 3.778462 11.674493 11.520285 29 C 9.454419 8.763524 3.760529 10.734634 10.120415 30 C 10.473085 9.976418 4.270775 11.793952 11.348628 31 C 11.819645 11.195302 5.699077 13.125811 12.557440 32 H 2.736675 3.856074 4.305599 3.967525 4.822787 33 H 4.135604 4.487382 3.628619 5.466149 5.742830 34 H 2.891524 4.123832 4.787073 4.167587 5.117538 35 H 4.548219 3.839407 4.089522 5.566471 4.988523 36 H 3.347282 3.002399 5.342222 4.128840 3.842417 37 H 4.527544 4.630487 4.294488 5.489173 5.574009 38 H 4.015340 2.893807 4.928733 5.069052 4.213439 39 H 3.351904 1.084164 6.606272 3.866821 2.148142 40 H 2.152417 3.866103 8.650485 1.083440 3.410881 41 H 3.842238 2.165457 8.917646 3.400446 1.084121 42 H 3.676434 4.781574 7.099533 4.361388 5.342850 43 H 7.572925 8.328522 2.219766 8.915307 9.581923 44 H 5.763140 4.862630 7.956966 6.323491 5.493188 45 H 9.229521 9.525908 2.744184 10.600635 10.868651 46 H 7.383920 6.649315 2.668701 8.633485 8.001670 47 H 11.240646 11.165005 4.653936 12.608538 12.543503 48 H 9.803680 8.856486 4.628107 11.027606 10.178080 21 22 23 24 25 21 C 0.000000 22 C 6.865970 0.000000 23 C 5.039457 8.844953 0.000000 24 C 7.829009 2.537099 9.800632 0.000000 25 C 2.089243 7.654417 5.589851 7.956742 0.000000 26 C 8.833089 3.023294 11.093471 1.402923 9.031422 27 C 8.045842 3.775602 9.771827 1.402355 7.827426 28 C 9.883736 4.406697 12.200163 2.424385 9.869848 29 C 9.184174 4.956927 11.006458 2.425259 8.776401 30 C 10.047726 5.215311 12.165929 2.801316 9.757672 31 C 11.279657 6.619985 13.437218 4.229637 10.841266 32 H 4.931865 4.210357 4.841042 5.685565 6.023746 33 H 3.201145 3.814249 6.125417 4.662363 3.870492 34 H 2.644258 4.596324 5.107550 6.056713 4.134341 35 H 6.394954 4.866511 5.723456 4.890035 6.515559 36 H 6.130146 5.780541 4.312254 6.390232 6.560702 37 H 6.992251 4.638551 5.929341 5.349385 7.579654 38 H 3.676305 5.656470 5.115917 5.626761 3.139003 39 H 4.673873 7.271884 3.372240 7.419846 4.259036 40 H 5.013015 8.508881 2.162160 9.982410 6.291571 41 H 5.752836 9.428319 2.144633 9.837038 5.505672 42 H 1.081205 6.933264 5.137434 8.216942 3.149026 43 H 7.602630 1.080619 9.816346 2.947142 8.460829 44 H 3.135009 8.473709 6.176467 8.520958 1.081465 45 H 8.945422 2.725231 11.329842 2.165018 9.368940 46 H 7.481236 4.041488 8.876017 2.146418 7.163542 47 H 10.712485 5.065773 13.185261 3.407462 10.756798 48 H 9.543813 5.899328 11.167075 3.408624 8.917895 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136969 8.074132 7.515917 8.388942 33 H 5.702751 5.023944 6.817068 6.258316 7.061776 34 H 7.053650 6.554392 8.282868 7.860865 8.644903 35 H 6.244510 4.653910 7.180334 5.843024 7.012791 36 H 7.699226 6.337760 8.754298 7.578869 8.706204 37 H 6.537066 5.503346 7.625873 6.756736 7.725896 38 H 6.923142 5.325964 7.787057 6.401833 7.563877 39 H 8.796044 7.039231 9.685846 8.115612 9.387402 40 H 11.140790 10.253485 12.380323 11.584977 12.589007 41 H 11.208839 9.502354 12.145383 10.582900 11.865026 42 H 9.154333 8.590578 10.284732 9.784661 10.576924 43 H 2.914559 4.322616 4.251001 5.322139 5.296576 44 H 9.593331 8.244700 10.320356 9.074227 10.085564 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382023 3.255960 0.000000 34 H 10.009063 2.600695 1.779371 0.000000 35 H 8.253043 3.058782 4.262093 4.741862 0.000000 36 H 9.983798 2.497251 4.715037 4.522363 1.776205 37 H 9.032195 2.474152 4.856141 4.871244 1.774242 38 H 8.734619 4.031691 2.595468 3.460912 3.485378 39 H 10.537640 4.316167 4.524805 4.583233 3.536802 40 H 13.947536 4.492455 6.144166 4.647957 6.436769 41 H 13.010797 5.802727 6.595949 6.117769 5.550453 42 H 11.854724 4.892614 3.584331 2.543418 6.828020 43 H 6.630578 5.142605 4.653965 5.377112 5.922956 44 H 11.073345 6.955243 4.764856 5.186555 7.110678 45 H 4.579426 6.841236 5.857514 7.035040 6.727611 46 H 4.595303 5.568495 4.590146 6.084964 3.764397 47 H 2.674648 8.952500 7.679117 9.101284 8.210235 48 H 2.674653 8.044135 6.782564 8.410861 6.042558 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982828 4.816679 0.000000 39 H 3.161977 4.703489 2.407631 0.000000 40 H 4.931719 6.133620 6.047651 4.950171 0.000000 41 H 4.514282 6.281911 4.762547 2.499037 4.299195 42 H 6.394121 7.165868 4.506811 5.344457 4.652650 43 H 6.815839 5.598874 6.651069 8.332546 9.348734 44 H 7.244158 8.325832 3.662558 4.640789 7.107311 45 H 8.026551 6.781282 7.418344 9.290125 11.169112 46 H 5.484971 4.852733 4.466843 6.038848 9.507877 47 H 9.749721 8.557204 8.798573 10.735909 13.276562 48 H 7.810239 7.145120 6.522442 8.103593 11.935206 41 42 43 44 45 41 H 0.000000 42 H 6.217615 0.000000 43 H 10.473558 7.597283 0.000000 44 H 5.767593 4.166306 9.282417 0.000000 45 H 11.639671 9.144847 2.246485 10.012273 0.000000 46 H 8.494060 8.085731 4.795916 7.557570 4.296970 47 H 13.190955 11.066837 4.697753 11.212828 2.451857 48 H 10.535536 10.230425 6.345084 9.101751 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760239 0.0623323 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4214037558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2514 2093. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2421 761. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000519 -0.000002923 -0.000001991 2 9 0.000000311 -0.000002242 -0.000000676 3 9 -0.000000089 0.000001166 -0.000000162 4 8 -0.000000225 0.000001347 0.000000537 5 7 0.000000077 -0.000000916 0.000002459 6 7 0.000000210 -0.000000102 -0.000001365 7 7 -0.000000454 0.000000213 0.000003674 8 7 -0.000000306 -0.000000891 0.000004890 9 7 -0.000000301 0.000002482 -0.000000033 10 6 0.000000029 0.000000044 0.000000161 11 6 0.000000089 -0.000000334 -0.000001585 12 6 0.000000020 -0.000001187 0.000001262 13 6 -0.000000021 0.000000323 -0.000000094 14 6 0.000000047 0.000000978 -0.000002662 15 6 0.000000084 -0.000001045 -0.000001415 16 6 0.000000071 -0.000000829 -0.000000336 17 6 -0.000000255 0.000001756 0.000000306 18 6 0.000000244 -0.000001098 -0.000001225 19 6 0.000000091 -0.000000563 -0.000000447 20 6 -0.000000275 0.000002058 0.000000307 21 6 0.000000138 -0.000002062 0.000003635 22 6 0.000000371 -0.000002527 -0.000001735 23 6 -0.000000110 0.000000911 -0.000000185 24 6 0.000000109 -0.000000327 -0.000001042 25 6 -0.000000027 -0.000000008 0.000004595 26 6 0.000000215 -0.000001113 -0.000001205 27 6 -0.000000138 0.000001229 -0.000000708 28 6 0.000000073 -0.000000432 -0.000000853 29 6 -0.000000219 0.000001963 -0.000000462 30 6 -0.000000110 0.000001133 -0.000000501 31 6 -0.000000159 0.000001884 -0.000000280 32 1 0.000000280 -0.000001281 -0.000001975 33 1 0.000000068 -0.000001422 0.000001334 34 1 0.000000257 -0.000002392 0.000000792 35 1 -0.000000090 0.000001930 -0.000002256 36 1 -0.000000012 0.000001440 -0.000002682 37 1 0.000000140 0.000000672 -0.000003791 38 1 -0.000000256 0.000001402 0.000001677 39 1 -0.000000344 0.000002659 0.000000618 40 1 0.000000216 -0.000001479 -0.000000750 41 1 -0.000000412 0.000003194 0.000000507 42 1 0.000000127 -0.000002887 0.000003206 43 1 0.000000489 -0.000003459 -0.000001883 44 1 -0.000000485 0.000001071 0.000005618 45 1 0.000000390 -0.000002324 -0.000001492 46 1 -0.000000192 0.000001863 -0.000000623 47 1 0.000000182 -0.000001049 -0.000001006 48 1 -0.000000368 0.000003173 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 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 0.000000207 RMS 0.000000039 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= 3.23D-11 DEPred=-2.77D-12 R=-1.16D+01 Trust test=-1.16D+01 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.19133025D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73400 0.26600 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 0.00000 -0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 0.00000 -0.00000 0.00000 0.00000 2.65393 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 -0.00000 0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 -0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 0.00000 -0.00000 -0.00000 -0.00000 2.61654 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 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61853 -0.00000 -0.00000 -0.00000 -0.00000 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 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04207 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04367 0.00000 -0.00000 0.00000 0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 0.00000 0.00000 0.00000 0.00000 2.64785 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69914 0.00000 -0.00000 -0.00000 -0.00000 2.69914 A1 1.56373 0.00000 0.00000 0.00000 0.00000 1.56373 A2 1.86931 0.00000 -0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 -0.00000 -0.00000 0.00000 0.00000 2.09774 A4 1.91096 0.00000 -0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 -0.00000 0.00000 0.00000 0.00000 2.27378 A6 1.95565 -0.00000 -0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 0.00000 0.00000 0.00000 0.00000 1.79351 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 1.90864 0.00000 0.00000 -0.00000 -0.00000 1.90864 A14 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A15 1.94170 0.00000 -0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 -0.00000 0.00000 0.00000 0.00000 1.96967 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92038 0.00000 -0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 -0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89321 -0.00000 -0.00000 0.00000 0.00000 1.89321 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87754 A24 1.89622 -0.00000 -0.00000 -0.00000 -0.00000 1.89622 A25 1.94583 0.00000 -0.00000 -0.00000 -0.00000 1.94583 A26 1.90580 -0.00000 -0.00000 -0.00000 -0.00000 1.90580 A27 2.14683 0.00000 0.00000 0.00000 0.00000 2.14683 A28 2.10647 -0.00000 -0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 -0.00000 0.00000 0.00000 0.00000 2.02988 A30 1.92527 -0.00000 -0.00000 -0.00000 -0.00000 1.92527 A31 1.93063 -0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 -0.00000 -0.00000 -0.00000 -0.00000 1.92005 A33 1.89954 0.00000 0.00000 -0.00000 -0.00000 1.89954 A34 1.89642 0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A36 1.98258 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1.92684 A55 2.14389 0.00000 -0.00000 0.00000 0.00000 2.14389 A56 2.21243 -0.00000 -0.00000 -0.00000 -0.00000 2.21243 A57 1.92232 0.00000 -0.00000 -0.00000 -0.00000 1.92232 A58 2.10624 -0.00000 0.00000 -0.00000 0.00000 2.10624 A59 2.25462 -0.00000 0.00000 0.00000 0.00000 2.25462 A60 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A62 2.12941 0.00000 0.00000 0.00000 0.00000 2.12941 A63 2.12514 0.00000 0.00000 0.00000 0.00000 2.12514 A64 2.08552 -0.00000 -0.00000 -0.00000 -0.00000 2.08552 A65 2.07252 -0.00000 0.00000 0.00000 0.00000 2.07252 A66 2.00197 -0.00000 -0.00000 -0.00000 -0.00000 2.00197 A67 2.12297 0.00000 -0.00000 0.00000 0.00000 2.12297 A68 2.15824 -0.00000 0.00000 -0.00000 0.00000 2.15824 A69 2.10955 0.00000 -0.00000 -0.00000 -0.00000 2.10955 A70 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A71 2.07160 -0.00000 -0.00000 -0.00000 -0.00000 2.07160 A72 2.11038 -0.00000 0.00000 0.00000 0.00000 2.11038 A73 2.07364 0.00000 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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 0.000026 0.000004 NO Predicted change in Energy=-7.461250D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750569 -1.701806 2.561310 2 9 0 -3.564244 -1.135645 1.728432 3 9 0 -6.998811 -1.092793 -1.443538 4 8 0 -0.864752 0.296257 -1.249972 5 7 0 -2.135499 2.031953 0.742222 6 7 0 1.550920 -1.020050 0.227145 7 7 0 -1.833444 2.739969 -0.366276 8 7 0 -3.515211 3.729895 0.759043 9 7 0 8.659175 0.912022 -1.677939 10 6 0 -1.554879 -0.207065 -0.135192 11 6 0 -0.884133 -1.560273 0.255157 12 6 0 -1.433959 0.798776 1.032352 13 6 0 -3.029926 -0.450654 -0.476126 14 6 0 -0.801615 -2.504722 -0.945164 15 6 0 0.479662 -1.381939 0.865318 16 6 0 -3.962320 -0.898752 0.460014 17 6 0 -3.507822 -0.232464 -1.769782 18 6 0 2.650892 -0.965771 1.052946 19 6 0 -5.297011 -1.122069 0.166949 20 6 0 -4.838951 -0.442701 -2.115100 21 6 0 -3.139722 2.632619 1.396879 22 6 0 2.402108 -1.304646 2.359954 23 6 0 -5.712471 -0.884493 -1.134361 24 6 0 3.947689 -0.566702 0.488193 25 6 0 -2.690708 3.745942 -0.313044 26 6 0 5.110915 -0.519193 1.271035 27 6 0 4.033270 -0.222348 -0.868529 28 6 0 6.322937 -0.139945 0.719964 29 6 0 5.240435 0.158424 -1.431411 30 6 0 6.394697 0.201841 -0.638247 31 6 0 7.643006 0.593357 -1.211430 32 1 0 -1.525472 -2.012172 1.018084 33 1 0 -0.376766 1.029765 1.186545 34 1 0 -1.850117 0.392420 1.954129 35 1 0 -0.146599 -2.087158 -1.711245 36 1 0 -1.792588 -2.665244 -1.377415 37 1 0 -0.401466 -3.472671 -0.632666 38 1 0 -1.066346 1.250150 -1.305919 39 1 0 -2.801656 0.105009 -2.520017 40 1 0 -5.984066 -1.468818 0.929552 41 1 0 -5.197514 -0.270204 -3.123562 42 1 0 -3.552426 2.246664 2.318681 43 1 0 3.084731 -1.344399 3.196724 44 1 0 -2.712076 4.513918 -1.074176 45 1 0 5.076427 -0.781616 2.323151 46 1 0 3.134869 -0.257792 -1.474205 47 1 0 7.216261 -0.107087 1.334353 48 1 0 5.295602 0.423025 -2.482041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430782 0.000000 3 F 8.744289 4.675412 0.000000 4 O 4.596454 4.267141 6.292345 0.000000 5 N 5.057611 3.612147 6.180080 2.931940 0.000000 6 N 2.560016 5.332178 8.711737 3.122500 4.813492 7 N 5.914156 4.733271 6.521623 2.773267 1.349552 8 N 7.137816 4.961411 6.343907 4.780266 2.187897 9 N 9.346089 12.853336 15.787550 9.553402 11.119191 10 C 3.849735 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087692 6.363441 2.390082 3.835002 12 C 3.655514 2.960511 6.377746 2.405312 1.448123 13 C 5.008347 2.369553 4.135248 2.417581 2.906495 14 C 3.917820 4.081005 6.375513 2.818222 5.020751 15 C 1.747024 4.142318 7.832112 3.016329 4.302195 16 C 5.222228 1.350359 3.589072 3.734572 3.464960 17 C 6.249097 3.613367 3.610208 2.745099 3.649797 18 C 2.535378 6.254043 9.968216 4.388154 5.656186 19 C 6.530106 2.332573 2.343213 4.864590 4.502661 20 C 7.395734 4.108258 2.353425 4.133856 4.647241 21 C 5.939486 3.806568 6.069532 4.199987 1.340835 22 C 1.710515 6.002061 10.143407 5.125118 5.860020 23 C 7.489784 3.587972 1.339272 4.990783 4.982163 24 C 3.975909 7.634856 11.128082 5.188979 6.619873 25 C 7.055654 5.362889 6.576558 4.014010 2.087965 26 C 4.698511 8.709053 12.423502 6.536745 7.700552 27 C 4.972799 8.080875 11.081296 4.940149 6.762404 28 C 6.072994 9.988231 13.529879 7.465506 8.732856 29 C 6.289768 9.443601 12.303042 6.109437 7.914493 30 C 6.761451 10.323300 13.480008 7.285788 8.832850 31 C 8.185783 11.714721 14.740413 8.513031 10.074992 32 H 2.767352 2.330125 6.071432 3.302949 4.099169 33 H 3.259194 3.891357 7.434653 2.590903 2.072425 34 H 3.393820 2.307412 6.345002 3.353574 2.058697 35 H 4.382709 4.941361 6.929158 2.531636 5.190597 36 H 4.786378 3.889052 5.438909 3.106061 5.164699 37 H 3.829443 4.586899 7.060191 3.847145 5.932797 38 H 5.193331 4.597695 6.379848 0.976566 2.439095 39 H 6.457768 4.491112 4.495514 2.324046 3.846958 40 H 6.933413 2.569971 2.608190 5.837224 5.205954 41 H 8.351464 5.192149 2.596884 4.754371 5.442440 42 H 5.845087 3.433446 6.097854 4.874727 2.130494 43 H 2.445364 6.812365 11.102844 6.169544 6.683946 44 H 7.990112 6.363833 7.067371 4.607838 3.129200 45 H 4.429054 8.668346 12.652911 7.016169 7.901100 46 H 4.904635 7.477006 10.168069 4.044035 6.158917 47 H 6.771539 10.836629 14.517458 8.493774 9.611531 48 H 7.113904 9.932492 12.430961 6.283631 8.258679 6 7 8 9 10 6 N 0.000000 7 N 5.093506 0.000000 8 N 6.964953 2.252696 0.000000 9 N 7.608517 10.731118 12.731652 0.000000 10 C 3.230823 2.969176 4.488007 10.390348 0.000000 11 C 2.494415 4.447409 5.929785 10.046085 1.559950 12 C 3.586919 2.425691 3.605242 10.451308 1.545800 13 C 4.669363 3.409357 4.386130 11.829469 1.533406 14 C 3.018771 5.376482 7.009877 10.085516 2.550037 15 C 1.298392 4.884404 6.488540 8.867629 2.553568 16 C 5.519488 4.295946 4.659796 12.928723 2.574581 17 C 5.495350 3.689000 4.700564 12.221051 2.546864 18 C 1.376529 5.987985 7.756061 6.861727 4.435743 19 C 6.848955 5.214975 5.202590 14.223792 3.864204 20 C 6.830072 4.713899 5.236749 13.572980 3.841964 21 C 6.059074 2.196953 1.323571 12.313769 3.594825 22 C 2.313956 6.459964 7.932476 7.769754 4.805017 23 C 7.391138 5.364096 5.450276 14.493693 4.329297 24 C 2.453197 6.714588 8.615624 5.392296 5.549433 25 C 6.402959 1.322769 1.352565 11.777686 4.116795 26 C 3.743545 7.843918 9.629483 4.830628 6.819657 27 C 2.828232 6.591351 8.674606 4.831245 5.636083 28 C 4.877459 8.717819 10.571960 3.509214 7.924379 29 C 4.213328 7.605172 9.706433 3.509482 6.927486 30 C 5.069921 8.615008 10.611591 2.590980 7.975966 31 C 6.464217 9.753221 11.756974 1.162659 9.295163 32 H 3.327774 4.959248 6.082557 10.933731 2.142270 33 H 2.972904 2.730926 4.162126 9.479839 2.159789 34 H 4.067505 3.300840 3.916569 11.131357 2.193584 35 H 2.788843 5.287299 7.161562 9.302572 2.828771 36 H 4.057132 5.499127 6.959144 11.051086 2.764466 37 H 3.250605 6.381098 7.969268 10.119947 3.498861 38 H 3.788690 1.921179 4.050944 9.738505 1.932031 39 H 5.268545 3.538226 4.939757 11.520026 2.709102 40 H 7.580948 6.051505 5.757685 15.062931 4.726879 41 H 7.571714 5.289682 5.822849 13.981963 4.712020 42 H 6.410154 3.226026 2.152633 12.918105 4.004057 43 H 3.358003 7.318843 8.674674 7.741330 5.824189 44 H 7.105728 2.102383 2.149514 11.943347 4.950604 45 H 4.108442 8.208586 9.829364 5.631448 7.095617 46 H 2.446329 5.907470 8.069239 5.650480 4.877425 47 H 5.844271 9.638207 11.411306 3.492060 8.893957 48 H 4.841983 7.788966 9.953414 3.492752 7.268687 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901734 3.066686 0.000000 15 C 1.504672 2.906091 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813623 4.486529 17 C 3.570322 3.635425 1.396258 3.628596 4.915798 18 C 3.672370 4.449725 5.905515 4.275583 2.218702 19 C 4.435459 4.400198 2.450309 4.832920 5.824535 20 C 4.744225 4.800176 2.441080 4.681962 6.168687 21 C 4.896075 2.530906 3.609262 6.110988 5.431314 22 C 3.910869 4.571906 6.187055 4.756872 2.436331 23 C 5.069545 5.082687 2.795985 5.174693 6.526000 24 C 4.938420 5.578779 7.044891 5.326004 3.582464 25 C 5.634047 3.474952 4.213441 6.560415 6.142878 26 C 6.168992 6.680523 8.326498 6.619054 4.728366 27 C 5.218580 5.877639 7.077772 5.347076 4.120560 28 C 7.360383 7.819732 9.434152 7.689217 5.975579 29 C 6.580940 7.143369 8.347600 6.620812 5.505692 30 C 7.542187 8.027146 9.448574 7.694581 6.305292 31 C 8.916339 9.352435 10.749052 8.998923 7.715451 32 H 1.094343 2.812474 2.633322 2.149632 2.107390 33 H 2.798787 1.093064 3.463434 4.149371 2.579336 34 H 2.762724 1.089948 2.829993 4.230684 3.124376 35 H 2.165248 4.184882 3.537971 1.091002 2.743759 36 H 2.170609 4.234977 2.692162 1.092994 3.440907 37 H 2.162975 4.699318 4.008229 1.093024 2.718732 38 H 3.220037 2.409645 2.727075 3.781440 3.745972 39 H 3.761868 3.869268 2.130343 3.645685 4.943537 40 H 5.145142 5.084882 3.426299 5.607625 6.464630 41 H 5.628967 5.707774 3.426356 5.390957 7.026909 42 H 5.086324 2.870353 3.919117 6.387121 5.615760 43 H 4.944826 5.449428 7.188716 5.797006 3.496176 44 H 6.481073 4.457951 5.010556 7.275150 6.979252 45 H 6.356979 6.822677 8.582450 6.942791 4.859621 46 H 4.565033 5.317269 6.248045 4.563385 3.713112 47 H 8.300169 8.702764 10.410583 8.673592 6.872192 48 H 7.043781 7.601259 8.608219 6.936119 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640078 6.814344 0.000000 19 C 1.384615 2.782718 7.998661 0.000000 20 C 2.758201 1.391168 8.149102 2.424687 0.000000 21 C 3.744992 4.286249 6.826266 4.501589 4.967792 22 C 6.654357 7.289140 1.372954 8.007437 8.555816 23 C 2.367544 2.385241 8.645042 1.386527 1.385664 24 C 7.917025 7.797103 1.469654 9.266936 9.165018 25 C 4.877273 4.314796 7.252507 5.542629 5.040543 26 C 9.117314 9.143928 2.509723 10.483673 10.510547 27 C 8.133389 7.594763 2.481071 9.430581 8.962076 28 C 10.316485 10.141559 3.778462 11.674484 11.520286 29 C 9.454407 8.763521 3.760529 10.734626 10.120415 30 C 10.473074 9.976416 4.270776 11.793944 11.348629 31 C 11.819632 11.195298 5.699077 13.125801 12.557440 32 H 2.736672 3.856069 4.305599 3.967521 4.822782 33 H 4.135605 4.487382 3.628598 5.466149 5.742831 34 H 2.891523 4.123830 4.787055 4.167585 5.117536 35 H 4.548230 3.839419 4.089525 5.566485 4.988537 36 H 3.347294 3.002399 5.342226 4.128854 3.842422 37 H 4.527548 4.630489 4.294499 5.489179 5.574012 38 H 4.015340 2.893806 4.928733 5.069052 4.213438 39 H 3.351904 1.084164 6.606278 3.866821 2.148143 40 H 2.152417 3.866103 8.650478 1.083440 3.410881 41 H 3.842238 2.165457 8.917651 3.400447 1.084121 42 H 3.676452 4.781588 7.099506 4.361409 5.342868 43 H 7.572920 8.328525 2.219766 8.915300 9.581924 44 H 5.763145 4.862635 7.956951 6.323498 5.493195 45 H 9.229515 9.525912 2.744186 10.600629 10.868655 46 H 7.383909 6.649312 2.668700 8.633479 8.001671 47 H 11.240635 11.165005 4.653937 12.608529 12.543505 48 H 9.803668 8.856481 4.628107 11.027598 10.178079 21 22 23 24 25 21 C 0.000000 22 C 6.865963 0.000000 23 C 5.039473 8.844951 0.000000 24 C 7.828969 2.537099 9.800631 0.000000 25 C 2.089243 7.654419 5.589860 7.956708 0.000000 26 C 8.833050 3.023296 11.093469 1.402923 9.031390 27 C 8.045789 3.775602 9.771825 1.402355 7.827373 28 C 9.883685 4.406699 12.200160 2.424385 9.869803 29 C 9.184111 4.956927 11.006455 2.425259 8.776335 30 C 10.047664 5.215312 12.165926 2.801316 9.757612 31 C 11.279587 6.619986 13.437215 4.229637 10.841196 32 H 4.931873 4.210356 4.841037 5.685566 6.023749 33 H 3.201141 3.814250 6.125417 4.662329 3.870492 34 H 2.644258 4.596318 5.107549 6.056685 4.134341 35 H 6.394959 4.866508 5.723471 4.890042 6.515559 36 H 6.130157 5.780539 4.312265 6.390239 6.560702 37 H 6.992257 4.638549 5.929346 5.349404 7.579654 38 H 3.676305 5.656482 5.115917 5.626752 3.139002 39 H 4.673882 7.271891 3.372240 7.419850 4.259041 40 H 5.013030 8.508873 2.162160 9.982403 6.291579 41 H 5.752849 9.428323 2.144633 9.837043 5.505680 42 H 1.081205 6.933252 5.137454 8.216900 3.149026 43 H 7.602626 1.080619 9.816342 2.947142 8.460835 44 H 3.135009 8.473714 6.176474 8.520926 1.081465 45 H 8.945394 2.725234 11.329841 2.165019 9.368921 46 H 7.481182 4.041487 8.876016 2.146418 7.163486 47 H 10.712436 5.065775 13.185258 3.407462 10.756756 48 H 9.543742 5.899328 11.167073 3.408624 8.917818 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806953 6.136970 8.074133 7.515917 8.388942 33 H 5.702723 5.023896 6.817032 6.258264 7.061730 34 H 7.053625 6.554356 8.282837 7.860825 8.644865 35 H 6.244515 4.653922 7.180342 5.843037 7.012802 36 H 7.699233 6.337770 8.754306 7.578881 8.706215 37 H 6.537083 5.503373 7.625894 6.756766 7.725923 38 H 6.923137 5.325941 7.787045 6.401805 7.563855 39 H 8.796049 7.039232 9.685849 8.115611 9.387403 40 H 11.140781 10.253478 12.380313 11.584968 12.588997 41 H 11.208844 9.502360 12.145388 10.582905 11.865031 42 H 9.154289 8.590525 10.284678 9.784597 10.576861 43 H 2.914561 4.322616 4.251003 5.322140 5.296578 44 H 9.593301 8.244647 10.320312 9.074160 10.085502 45 H 1.084897 3.404083 2.129726 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873947 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788795 0.000000 33 H 8.381973 3.255962 0.000000 34 H 10.009022 2.600700 1.779371 0.000000 35 H 8.253055 3.058782 4.262085 4.741861 0.000000 36 H 9.983810 2.497252 4.715033 4.522367 1.776206 37 H 9.032224 2.474151 4.856138 4.871245 1.774243 38 H 8.734593 4.031691 2.595470 3.460912 3.485376 39 H 10.537639 4.316163 4.524806 4.583232 3.536811 40 H 13.947525 4.492453 6.144166 4.647956 6.436782 41 H 13.010801 5.802721 6.595950 6.117768 5.550468 42 H 11.854654 4.892626 3.584326 2.543418 6.828028 43 H 6.630580 5.142603 4.653970 5.377109 5.922951 44 H 11.073273 6.955245 4.764856 5.186556 7.110677 45 H 4.579426 6.841238 5.857498 7.035023 6.727614 46 H 4.595303 5.568494 4.590095 6.084927 3.764412 47 H 2.674648 8.952501 7.679085 9.101255 8.210241 48 H 2.674653 8.044135 6.782507 8.410817 6.042574 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.982819 4.816677 0.000000 39 H 3.161971 4.703488 2.407630 0.000000 40 H 4.931736 6.133627 6.047651 4.950171 0.000000 41 H 4.514285 6.281913 4.762546 2.499037 4.299195 42 H 6.394138 7.165877 4.506812 5.344468 4.652672 43 H 6.815836 5.598870 6.651084 8.332554 9.348723 44 H 7.244155 8.325831 3.662556 4.640793 7.107318 45 H 8.026557 6.781293 7.418348 9.290133 11.169103 46 H 5.484982 4.852762 4.466813 6.038847 9.507870 47 H 9.749729 8.557224 8.798563 10.735912 13.276551 48 H 7.810252 7.145153 6.522406 8.103589 11.935197 41 42 43 44 45 41 H 0.000000 42 H 6.217632 0.000000 43 H 10.473562 7.597272 0.000000 44 H 5.767600 4.166306 9.282426 0.000000 45 H 11.639677 9.144813 2.246488 10.012257 0.000000 46 H 8.494065 8.085679 4.795916 7.557513 4.296970 47 H 13.190960 11.066783 4.697756 11.212787 2.451857 48 H 10.535540 10.230356 6.345085 9.101670 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479519 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760232 0.0623326 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4218205321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1628 992. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000397 -0.000002857 -0.000001846 2 9 0.000000322 -0.000002221 -0.000000719 3 9 -0.000000184 0.000001151 -0.000000216 4 8 -0.000000167 0.000001377 0.000000598 5 7 -0.000000202 -0.000001031 0.000002947 6 7 -0.000000061 -0.000000240 -0.000001180 7 7 -0.000000067 0.000000322 0.000003390 8 7 -0.000000037 -0.000001380 0.000004892 9 7 -0.000000330 0.000002449 -0.000000009 10 6 -0.000000086 0.000000006 0.000000013 11 6 0.000000204 -0.000000418 -0.000001552 12 6 0.000000122 -0.000001412 0.000001154 13 6 -0.000000068 0.000000298 0.000000142 14 6 0.000000015 0.000001056 -0.000002613 15 6 0.000000348 -0.000000921 -0.000001681 16 6 0.000000226 -0.000000757 -0.000000507 17 6 -0.000000175 0.000001769 0.000000384 18 6 0.000000191 -0.000000987 -0.000001481 19 6 0.000000071 -0.000000570 -0.000000471 20 6 -0.000000218 0.000002088 0.000000197 21 6 -0.000000058 -0.000001645 0.000003445 22 6 0.000000437 -0.000002585 -0.000001685 23 6 -0.000000109 0.000000853 -0.000000002 24 6 0.000000099 -0.000000285 -0.000001157 25 6 -0.000000477 0.000000311 0.000004772 26 6 0.000000155 -0.000001156 -0.000001169 27 6 -0.000000080 0.000001232 -0.000000619 28 6 0.000000145 -0.000000391 -0.000001003 29 6 -0.000000230 0.000001952 -0.000000397 30 6 -0.000000139 0.000001120 -0.000000521 31 6 -0.000000143 0.000001900 -0.000000302 32 1 0.000000255 -0.000001299 -0.000001973 33 1 0.000000120 -0.000001385 0.000001329 34 1 0.000000216 -0.000002355 0.000000816 35 1 -0.000000114 0.000001910 -0.000002237 36 1 -0.000000020 0.000001419 -0.000002701 37 1 0.000000150 0.000000665 -0.000003808 38 1 -0.000000261 0.000001380 0.000001675 39 1 -0.000000372 0.000002672 0.000000598 40 1 0.000000234 -0.000001482 -0.000000755 41 1 -0.000000418 0.000003197 0.000000508 42 1 0.000000210 -0.000002899 0.000003073 43 1 0.000000573 -0.000003469 -0.000001812 44 1 -0.000000439 0.000000996 0.000005645 45 1 0.000000302 -0.000002343 -0.000001454 46 1 -0.000000181 0.000001875 -0.000000616 47 1 0.000000203 -0.000001061 -0.000000997 48 1 -0.000000361 0.000003152 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005645 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 0.000000043 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= -3.37D-11 DEPred=-7.46D-12 R= 4.51D+00 Trust test= 4.51D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.14018078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.16102668D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 -0.00000 0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.86931 A3 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A4 1.91096 -0.00000 0.00000 0.00000 0.00000 1.91096 A5 2.27378 -0.00000 0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90864 -0.00000 0.00000 0.00000 0.00000 1.90864 A14 1.92468 -0.00000 0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 0.00000 0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 -0.00000 0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 -0.00000 0.00000 0.00000 0.00000 1.90047 A20 1.87278 0.00000 0.00000 0.00000 0.00000 1.87278 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 -0.00000 0.00000 -0.00000 -0.00000 1.89321 A23 1.87754 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 0.00000 0.00000 0.00000 0.00000 1.89622 A25 1.94583 -0.00000 0.00000 0.00000 0.00000 1.94583 A26 1.90580 0.00000 0.00000 0.00000 0.00000 1.90580 A27 2.14683 -0.00000 0.00000 0.00000 0.00000 2.14683 A28 2.10647 0.00000 0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 0.00000 0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92005 0.00000 0.00000 0.00000 0.00000 1.92005 A33 1.89954 -0.00000 0.00000 0.00000 0.00000 1.89954 A34 1.89642 -0.00000 0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A38 2.19141 -0.00000 0.00000 -0.00000 -0.00000 2.19141 A39 2.08243 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.04332 D47 1.13883 -0.00000 0.00000 0.00000 0.00000 1.13884 D48 -3.09552 -0.00000 0.00000 0.00000 0.00000 -3.09552 D49 0.05007 -0.00000 0.00000 0.00000 0.00000 0.05007 D50 1.12704 -0.00000 0.00000 0.00000 0.00000 1.12704 D51 -2.01055 -0.00000 0.00000 0.00000 0.00000 -2.01055 D52 -0.98595 0.00000 0.00000 -0.00000 -0.00000 -0.98595 D53 2.15964 0.00000 0.00000 0.00000 0.00000 2.15964 D54 1.12690 0.00000 0.00000 -0.00000 -0.00000 1.12689 D55 -0.97567 0.00000 0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06442 0.00000 0.00000 -0.00000 -0.00000 -3.06443 D57 -1.06918 -0.00000 0.00000 -0.00000 -0.00000 -1.06918 D58 3.11144 -0.00000 0.00000 -0.00000 -0.00000 3.11144 D59 1.02269 -0.00000 0.00000 -0.00000 -0.00000 1.02268 D60 -3.11720 -0.00000 0.00000 -0.00000 -0.00000 -3.11721 D61 1.06342 -0.00000 0.00000 -0.00000 -0.00000 1.06341 D62 -1.02534 -0.00000 0.00000 -0.00000 -0.00000 -1.02534 D63 1.91817 -0.00000 0.00000 -0.00003 -0.00003 1.91814 D64 -1.25072 -0.00000 0.00000 -0.00003 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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 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D86 3.13870 -0.00000 0.00000 -0.00001 -0.00001 3.13869 D87 -3.14025 0.00000 0.00000 0.00001 0.00001 -3.14024 D88 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D89 -3.11786 0.00000 0.00000 -0.00004 -0.00004 -3.11790 D90 0.02399 0.00000 0.00000 -0.00004 -0.00004 0.02395 D91 0.02268 -0.00000 0.00000 -0.00005 -0.00005 0.02263 D92 -3.11865 -0.00000 0.00000 -0.00005 -0.00005 -3.11871 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 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 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 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D101 -3.14105 -0.00000 0.00000 -0.00001 -0.00001 -3.14106 D102 0.00215 -0.00000 0.00000 -0.00001 -0.00001 0.00214 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.13970 0.00000 0.00000 -0.00001 -0.00001 -3.13971 D105 3.14133 0.00000 0.00000 0.00001 0.00001 3.14133 D106 0.00074 0.00000 0.00000 0.00000 0.00000 0.00075 D107 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D108 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14059 D109 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D111 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13964 D112 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00112 D113 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D114 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00021 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 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 0.000348 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.021906D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701737 2.561318 2 9 0 -3.564253 -1.135673 1.728414 3 9 0 -6.998792 -1.092818 -1.443586 4 8 0 -0.864751 0.296304 -1.249944 5 7 0 -2.135542 2.031954 0.742263 6 7 0 1.550930 -1.020035 0.227138 7 7 0 -1.833485 2.739993 -0.366219 8 7 0 -3.515288 3.729867 0.759093 9 7 0 8.659218 0.911901 -1.677972 10 6 0 -1.554883 -0.207043 -0.135178 11 6 0 -0.884124 -1.560249 0.255156 12 6 0 -1.433985 0.798783 1.032381 13 6 0 -3.029924 -0.450644 -0.476128 14 6 0 -0.801598 -2.504685 -0.945173 15 6 0 0.479670 -1.381907 0.865317 16 6 0 -3.962320 -0.898767 0.459995 17 6 0 -3.507811 -0.232441 -1.769786 18 6 0 2.650901 -0.965743 1.052940 19 6 0 -5.297006 -1.122096 0.166916 20 6 0 -4.838934 -0.442690 -2.115119 21 6 0 -3.139786 2.632588 1.396915 22 6 0 2.402114 -1.304589 2.359955 23 6 0 -5.712457 -0.884507 -1.134395 24 6 0 3.947703 -0.566699 0.488181 25 6 0 -2.690771 3.745948 -0.312982 26 6 0 5.110916 -0.519131 1.271040 27 6 0 4.033304 -0.222431 -0.868562 28 6 0 6.322945 -0.139914 0.719963 29 6 0 5.240477 0.158309 -1.431449 30 6 0 6.394725 0.201782 -0.638269 31 6 0 7.643043 0.593264 -1.211458 32 1 0 -1.525458 -2.012162 1.018080 33 1 0 -0.376796 1.029786 1.186583 34 1 0 -1.850143 0.392408 1.954150 35 1 0 -0.146590 -2.087106 -1.711253 36 1 0 -1.792571 -2.665216 -1.377423 37 1 0 -0.401435 -3.472632 -0.632686 38 1 0 -1.066357 1.250194 -1.305880 39 1 0 -2.801642 0.105051 -2.520010 40 1 0 -5.984063 -1.468864 0.929508 41 1 0 -5.197490 -0.270183 -3.123582 42 1 0 -3.552496 2.246609 2.318705 43 1 0 3.084736 -1.344331 3.196726 44 1 0 -2.712144 4.513937 -1.074102 45 1 0 5.076410 -0.781481 2.323173 46 1 0 3.134913 -0.257919 -1.474250 47 1 0 7.216259 -0.107011 1.334365 48 1 0 5.295660 0.422841 -2.482095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430787 0.000000 3 F 8.744294 4.675413 0.000000 4 O 4.596429 4.267140 6.292346 0.000000 5 N 5.057574 3.612142 6.180076 2.931941 0.000000 6 N 2.560016 5.332194 8.711737 3.122505 4.813529 7 N 5.914118 4.733269 6.521622 2.773271 1.349552 8 N 7.137780 4.961397 6.343886 4.780265 2.187897 9 N 9.346088 12.853375 15.787562 9.553437 11.119303 10 C 3.849718 2.893595 5.668569 1.404402 2.473899 11 C 2.830306 3.087692 6.363441 2.390082 3.835003 12 C 3.655481 2.960511 6.377746 2.405311 1.448123 13 C 5.008339 2.369552 4.135248 2.417581 2.906491 14 C 3.917836 4.080996 6.375500 2.818229 5.020751 15 C 1.747025 4.142327 7.832113 3.016321 4.302200 16 C 5.222229 1.350359 3.589072 3.734571 3.464956 17 C 6.249089 3.613366 3.610208 2.745099 3.649794 18 C 2.535378 6.254061 9.968218 4.388148 5.656212 19 C 6.530111 2.332573 2.343213 4.864590 4.502656 20 C 7.395731 4.108258 2.353425 4.133856 4.647238 21 C 5.939452 3.806554 6.069516 4.199985 1.340835 22 C 1.710515 6.002075 10.143411 5.125099 5.860014 23 C 7.489787 3.587972 1.339272 4.990783 4.982159 24 C 3.975909 7.634879 11.128085 5.188985 6.619926 25 C 7.055616 5.362881 6.576547 4.014012 2.087965 26 C 4.698507 8.709068 12.423499 6.536734 7.700571 27 C 4.972801 8.080914 11.081307 4.940191 6.762520 28 C 6.072991 9.988252 13.529880 7.465507 8.732898 29 C 6.289769 9.443642 12.303055 6.109484 7.914620 30 C 6.761450 10.323334 13.480016 7.285814 8.832941 31 C 8.185781 11.714757 14.740423 8.513062 10.075096 32 H 2.767357 2.330127 6.071439 3.302950 4.099164 33 H 3.259152 3.891359 7.434653 2.590900 2.072425 34 H 3.393791 2.307414 6.345005 3.353573 2.058697 35 H 4.382724 4.941351 6.929136 2.531640 5.190600 36 H 4.786392 3.889034 5.438893 3.106075 5.164698 37 H 3.829472 4.586893 7.060183 3.847148 5.932797 38 H 5.193299 4.597693 6.379847 0.976566 2.439097 39 H 6.457755 4.491112 4.495514 2.324046 3.846957 40 H 6.933422 2.569971 2.608191 5.837224 5.205949 41 H 8.351459 5.192148 2.596884 4.754371 5.442437 42 H 5.845057 3.433426 6.097833 4.874723 2.130494 43 H 2.445364 6.812381 11.102851 6.169523 6.683935 44 H 7.990074 6.363826 7.067360 4.607842 3.129200 45 H 4.429047 8.668347 12.652901 7.016137 7.901072 46 H 4.904641 7.477054 10.168086 4.044106 6.159070 47 H 6.771534 10.836644 14.517455 8.493765 9.611552 48 H 7.113906 9.932542 12.430980 6.283699 8.258843 6 7 8 9 10 6 N 0.000000 7 N 5.093540 0.000000 8 N 6.964992 2.252696 0.000000 9 N 7.608520 10.731236 12.731804 0.000000 10 C 3.230837 2.969179 4.488003 10.390386 0.000000 11 C 2.494415 4.447413 5.929782 10.046088 1.559951 12 C 3.586953 2.425691 3.605241 10.451390 1.545800 13 C 4.669370 3.409357 4.386118 11.829497 1.533406 14 C 3.018756 5.376489 7.009871 10.085489 2.550038 15 C 1.298392 4.884407 6.488545 8.867631 2.553567 16 C 5.519498 4.295945 4.659780 12.928753 2.574581 17 C 5.495349 3.689002 4.700550 12.221069 2.546863 18 C 1.376529 5.988005 7.756094 6.861727 4.435749 19 C 6.848961 5.214973 5.202571 14.223816 3.864203 20 C 6.830070 4.713899 5.236732 13.572992 3.841963 21 C 6.059113 2.196953 1.323571 12.313903 3.594820 22 C 2.313956 6.459951 7.932475 7.769751 4.805010 23 C 7.391139 5.364095 5.450256 14.493709 4.329297 24 C 2.453198 6.714637 8.615690 5.392296 5.549449 25 C 6.402996 1.322769 1.352565 11.777830 4.116794 26 C 3.743546 7.843928 9.629511 4.830628 6.819657 27 C 2.828235 6.591474 8.674744 4.831245 5.636127 28 C 4.877460 8.717856 10.572018 3.509213 7.924390 29 C 4.213331 7.605310 9.706592 3.509482 6.927533 30 C 5.069923 8.615102 10.611710 2.590980 7.975996 31 C 6.464220 9.753330 11.757113 1.162659 9.295198 32 H 3.327772 4.959248 6.082548 10.933730 2.142270 33 H 2.972950 2.730924 4.162129 9.479933 2.159789 34 H 4.067538 3.300840 3.916568 11.131435 2.193584 35 H 2.788830 5.287307 7.161558 9.302548 2.828770 36 H 4.057121 5.499136 6.959134 11.051062 2.764468 37 H 3.250578 6.381104 7.969262 10.119891 3.498862 38 H 3.788704 1.921184 4.050945 9.738568 1.932030 39 H 5.268541 3.538229 4.939747 11.520041 2.709102 40 H 7.580956 6.051503 5.757665 15.062957 4.726879 41 H 7.571708 5.289683 5.822832 13.981969 4.712019 42 H 6.410193 3.226026 2.152633 12.918236 4.004049 43 H 3.358003 7.318824 8.674668 7.741325 5.824180 44 H 7.105763 2.102383 2.149514 11.943500 4.950604 45 H 4.108440 8.208548 9.829338 5.631449 7.095598 46 H 2.446334 5.907639 8.069414 5.650480 4.877489 47 H 5.844273 9.638220 11.411340 3.492060 8.893959 48 H 4.841987 7.789148 9.953619 3.492752 7.268749 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529562 3.901735 3.066679 0.000000 15 C 1.504671 2.906096 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813612 4.486534 17 C 3.570322 3.635425 1.396258 3.628590 4.915795 18 C 3.672370 4.449749 5.905518 4.275576 2.218702 19 C 4.435459 4.400198 2.450309 4.832907 5.824539 20 C 4.744224 4.800176 2.441079 4.681952 6.168685 21 C 4.896071 2.530906 3.609250 6.110980 5.431320 22 C 3.910869 4.571901 6.187053 4.756877 2.436332 23 C 5.069544 5.082687 2.795985 5.174681 6.526001 24 C 4.938420 5.578822 7.044902 5.325989 3.582464 25 C 5.634047 3.474952 4.213434 6.560416 6.142881 26 C 6.168991 6.680538 8.326497 6.619052 4.728365 27 C 5.218582 5.877730 7.077802 5.347040 4.120563 28 C 7.360383 7.819765 9.434159 7.689209 5.975579 29 C 6.580943 7.143466 8.347634 6.620776 5.505696 30 C 7.542189 8.027215 9.448596 7.694558 6.305294 31 C 8.916342 9.352512 10.749078 8.998898 7.715453 32 H 1.094343 2.812469 2.633327 2.149632 2.107390 33 H 2.798790 1.093064 3.463434 4.149377 2.579343 34 H 2.762724 1.089948 2.829995 4.230682 3.124385 35 H 2.165248 4.184886 3.537959 1.091002 2.743760 36 H 2.170609 4.234977 2.692156 1.092994 3.440907 37 H 2.162975 4.699319 4.008226 1.093024 2.718730 38 H 3.220037 2.409644 2.727074 3.781445 3.745966 39 H 3.761868 3.869268 2.130344 3.645684 4.943531 40 H 5.145141 5.084882 3.426299 5.607611 6.464636 41 H 5.628967 5.707774 3.426356 5.390948 7.026904 42 H 5.086316 2.870352 3.919101 6.387107 5.615766 43 H 4.944826 5.449419 7.188714 5.797012 3.496176 44 H 6.481074 4.457951 5.010551 7.275154 6.979255 45 H 6.356975 6.822655 8.582435 6.942802 4.859617 46 H 4.565038 5.317391 6.248089 4.563332 3.713118 47 H 8.300169 8.702780 10.410583 8.673591 6.872191 48 H 7.043786 7.601381 8.608265 6.936071 6.136452 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640088 6.814341 0.000000 19 C 1.384615 2.782718 7.998670 0.000000 20 C 2.758201 1.391168 8.149098 2.424687 0.000000 21 C 3.744976 4.286237 6.826300 4.501572 4.967778 22 C 6.654364 7.289133 1.372954 8.007445 8.555812 23 C 2.367543 2.385242 8.645044 1.386527 1.385664 24 C 7.917040 7.797104 1.469654 9.266948 9.165017 25 C 4.877264 4.314790 7.252533 5.542618 5.040534 26 C 9.117320 9.143919 2.509722 10.483678 10.510539 27 C 8.133419 7.594782 2.481072 9.430605 8.962088 28 C 10.316497 10.141556 3.778462 11.674494 11.520282 29 C 9.454440 8.763543 3.760529 10.734652 10.120431 30 C 10.473098 9.976427 4.270775 11.793963 11.348636 31 C 11.819660 11.195314 5.699077 13.125824 12.557450 32 H 2.736677 3.856076 4.305599 3.967527 4.822789 33 H 4.135605 4.487381 3.628629 5.466149 5.742830 34 H 2.891526 4.123832 4.787082 4.167588 5.117539 35 H 4.548216 3.839403 4.089520 5.566467 4.988517 36 H 3.347277 3.002398 5.342220 4.128834 3.842414 37 H 4.527542 4.630486 4.294483 5.489171 5.574007 38 H 4.015339 2.893806 4.928734 5.069051 4.213438 39 H 3.351904 1.084164 6.606269 3.866821 2.148142 40 H 2.152417 3.866103 8.650490 1.083440 3.410881 41 H 3.842237 2.165457 8.917644 3.400446 1.084121 42 H 3.676431 4.781573 7.099542 4.361386 5.342850 43 H 7.572927 8.328518 2.219766 8.915310 9.581920 44 H 5.763138 4.862629 7.956975 6.323488 5.493187 45 H 9.229508 9.525891 2.744182 10.600624 10.868636 46 H 7.383950 6.649344 2.668702 8.633510 8.001693 47 H 11.240642 11.164997 4.653936 12.608535 12.543496 48 H 9.803710 8.856516 4.628108 11.027632 10.178104 21 22 23 24 25 21 C 0.000000 22 C 6.865964 0.000000 23 C 5.039456 8.844954 0.000000 24 C 7.829032 2.537098 9.800635 0.000000 25 C 2.089243 7.654410 5.589849 7.956766 0.000000 26 C 8.833078 3.023291 11.093467 1.402923 9.031409 27 C 8.045915 3.775602 9.771841 1.402355 7.827509 28 C 9.883740 4.406695 12.200162 2.424385 9.869852 29 C 9.184253 4.956926 11.006474 2.425259 8.776492 30 C 10.047771 5.215309 12.165937 2.801316 9.757724 31 C 11.279710 6.619983 13.437229 4.229637 10.841327 32 H 4.931863 4.210357 4.841044 5.685565 6.023745 33 H 3.201145 3.814243 6.125417 4.662384 3.870492 34 H 2.644257 4.596321 5.107552 6.056729 4.134341 35 H 6.394955 4.866514 5.723451 4.890029 6.515561 36 H 6.130145 5.780543 4.312250 6.390226 6.560703 37 H 6.992250 4.638556 5.929339 5.349373 7.579655 38 H 3.676306 5.656462 5.115916 5.626772 3.139005 39 H 4.673873 7.271879 3.372240 7.419847 4.259037 40 H 5.013012 8.508885 2.162160 9.982417 6.291568 41 H 5.752836 9.428316 2.144633 9.837037 5.505671 42 H 1.081205 6.933259 5.137433 8.216964 3.149026 43 H 7.602624 1.080619 9.816346 2.947140 8.460820 44 H 3.135009 8.473701 6.176464 8.520983 1.081465 45 H 8.945373 2.725226 11.329829 2.165018 9.368886 46 H 7.481342 4.041490 8.876040 2.146418 7.163665 47 H 10.712469 5.065770 13.185256 3.407462 10.756779 48 H 9.543922 5.899328 11.167099 3.408624 8.918025 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074132 7.515917 8.388942 33 H 5.702742 5.024008 6.817072 6.258380 7.061812 34 H 7.053644 6.554440 8.282871 7.860914 8.644931 35 H 6.244516 4.653886 7.180338 5.843001 7.012782 36 H 7.699231 6.337741 8.754300 7.578850 8.706196 37 H 6.537075 5.503304 7.625874 6.756695 7.725875 38 H 6.923130 5.326014 7.787055 6.401885 7.563903 39 H 8.796035 7.039248 9.685841 8.115632 9.387411 40 H 11.140790 10.253502 12.380326 11.584995 12.589019 41 H 11.208831 9.502366 12.145379 10.582914 11.865032 42 H 9.154323 8.590646 10.284736 9.784734 10.576967 43 H 2.914554 4.322616 4.250996 5.322137 5.296573 44 H 9.593317 8.244786 10.320360 9.074324 10.085618 45 H 1.084897 3.404082 2.129727 3.873926 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159063 48 H 3.873946 2.147884 3.409572 1.084840 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382062 3.255958 0.000000 34 H 10.009096 2.600693 1.779371 0.000000 35 H 8.253033 3.058782 4.262097 4.741862 0.000000 36 H 9.983789 2.497251 4.715039 4.522362 1.776205 37 H 9.032171 2.474153 4.856143 4.871244 1.774242 38 H 8.734651 4.031691 2.595467 3.460912 3.485380 39 H 10.537652 4.316169 4.524804 4.583234 3.536798 40 H 13.947549 4.492458 6.144167 4.647959 6.436764 41 H 13.010804 5.802729 6.595948 6.117771 5.550448 42 H 11.854775 4.892611 3.584331 2.543416 6.828019 43 H 6.630575 5.142605 4.653957 5.377108 5.922959 44 H 11.073411 6.955243 4.764856 5.186555 7.110681 45 H 4.579426 6.841235 5.857472 7.035007 6.727628 46 H 4.595302 5.568495 4.590243 6.085034 3.764354 47 H 2.674648 8.952500 7.679104 9.101275 8.210244 48 H 2.674653 8.044135 6.782650 8.410927 6.042525 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982831 4.816680 0.000000 39 H 3.161979 4.703488 2.407629 0.000000 40 H 4.931713 6.133618 6.047650 4.950171 0.000000 41 H 4.514280 6.281909 4.762546 2.499037 4.299194 42 H 6.394117 7.165865 4.506811 5.344457 4.652648 43 H 6.815842 5.598880 6.651060 8.332541 9.348738 44 H 7.244160 8.325834 3.662560 4.640790 7.107308 45 H 8.026566 6.781311 7.418310 9.290106 11.169103 46 H 5.484939 4.852667 4.466926 6.038878 9.507901 47 H 9.749729 8.557217 8.798559 10.735899 13.276561 48 H 7.810212 7.145062 6.522519 8.103624 11.935231 41 42 43 44 45 41 H 0.000000 42 H 6.217615 0.000000 43 H 10.473555 7.597277 0.000000 44 H 5.767592 4.166306 9.282407 0.000000 45 H 11.639655 9.144800 2.246477 10.012217 0.000000 46 H 8.494079 8.085828 4.795918 7.557698 4.296969 47 H 13.190947 11.066822 4.697748 11.212807 2.451858 48 H 10.535557 10.230526 6.345083 9.101891 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760245 0.0623320 0.0596373 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4207173966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2228. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3317 2989. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2228. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3430 3126. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000450 -0.000003022 -0.000002132 2 9 0.000000307 -0.000002222 -0.000000776 3 9 -0.000000179 0.000001147 -0.000000185 4 8 -0.000000129 0.000001354 0.000000471 5 7 0.000000031 -0.000001031 0.000002678 6 7 0.000000243 -0.000000171 -0.000001206 7 7 -0.000000282 0.000000197 0.000003338 8 7 -0.000000148 -0.000001059 0.000004631 9 7 -0.000000323 0.000002489 -0.000000013 10 6 0.000000053 -0.000000047 0.000000188 11 6 0.000000061 -0.000000219 -0.000001506 12 6 0.000000079 -0.000001274 0.000001173 13 6 -0.000000081 0.000000349 -0.000000154 14 6 0.000000038 0.000000938 -0.000002665 15 6 0.000000190 -0.000000949 -0.000001373 16 6 0.000000073 -0.000000895 -0.000000102 17 6 -0.000000257 0.000001767 0.000000268 18 6 0.000000156 -0.000001135 -0.000001384 19 6 0.000000080 -0.000000552 -0.000000461 20 6 -0.000000381 0.000002032 0.000000305 21 6 0.000000051 -0.000001850 0.000003604 22 6 0.000000369 -0.000002444 -0.000001670 23 6 0.000000066 0.000000959 -0.000000222 24 6 0.000000096 -0.000000359 -0.000001010 25 6 -0.000000284 0.000000175 0.000004972 26 6 0.000000302 -0.000001082 -0.000001219 27 6 -0.000000132 0.000001266 -0.000000788 28 6 -0.000000019 -0.000000506 -0.000000752 29 6 -0.000000220 0.000001973 -0.000000428 30 6 -0.000000084 0.000001154 -0.000000575 31 6 -0.000000154 0.000001878 -0.000000304 32 1 0.000000274 -0.000001281 -0.000001980 33 1 0.000000067 -0.000001383 0.000001345 34 1 0.000000223 -0.000002411 0.000000853 35 1 -0.000000087 0.000001935 -0.000002267 36 1 -0.000000021 0.000001442 -0.000002678 37 1 0.000000131 0.000000688 -0.000003799 38 1 -0.000000270 0.000001451 0.000001675 39 1 -0.000000342 0.000002656 0.000000628 40 1 0.000000224 -0.000001485 -0.000000731 41 1 -0.000000399 0.000003194 0.000000515 42 1 0.000000109 -0.000002895 0.000003244 43 1 0.000000466 -0.000003448 -0.000001855 44 1 -0.000000446 0.000001000 0.000005626 45 1 0.000000491 -0.000002331 -0.000001504 46 1 -0.000000197 0.000001883 -0.000000601 47 1 0.000000188 -0.000001074 -0.000000990 48 1 -0.000000385 0.000003197 -0.000000181 ------------------------------------------------------------------- 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 0.000000227 RMS 0.000000056 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 5.46D-11 DEPred=-1.02D-11 R=-5.34D+00 Trust test=-5.34D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-4.77493505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13363 0.86637 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 0.00000 -0.00000 3.30140 R2 3.23241 0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65394 R6 1.84544 0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55028 0.00000 -0.00000 0.00000 0.00000 2.55028 R8 2.73656 -0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 -0.00000 0.00000 2.50119 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 2.06801 -0.00000 -0.00000 0.00000 0.00000 2.06801 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 -0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 0.00000 0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 0.00000 0.00000 2.61654 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 2.62016 0.00000 0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61853 -0.00000 -0.00000 0.00000 -0.00000 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 2.04207 -0.00000 -0.00000 0.00000 0.00000 2.04207 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 0.00000 0.00000 -0.00000 0.00000 2.65007 R42 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 0.00000 0.00000 -0.00000 0.00000 2.64785 R50 2.05005 0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69914 0.00000 -0.00000 0.00000 0.00000 2.69914 A1 1.56373 0.00000 0.00000 -0.00000 0.00000 1.56373 A2 1.86931 0.00000 -0.00000 0.00000 -0.00000 1.86931 A3 2.09774 -0.00000 -0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 0.00000 -0.00000 0.00000 0.00000 1.91096 A5 2.27378 0.00000 0.00000 -0.00000 0.00000 2.27378 A6 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A7 1.79351 -0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90864 -0.00000 -0.00000 -0.00000 -0.00000 1.90864 A14 1.92468 -0.00000 0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 -0.00000 -0.00000 0.00000 -0.00000 1.94170 A16 1.96967 0.00000 0.00000 -0.00000 0.00000 1.96967 A17 1.85529 0.00000 0.00000 -0.00000 0.00000 1.85529 A18 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A19 1.90047 0.00000 -0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 -0.00000 0.00000 -0.00000 1.87278 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 0.00000 0.00000 -0.00000 0.00000 1.89321 A23 1.87753 0.00000 0.00000 -0.00000 0.00000 1.87753 A24 1.89622 0.00000 -0.00000 0.00000 0.00000 1.89622 A25 1.94583 0.00000 -0.00000 0.00000 -0.00000 1.94583 A26 1.90580 -0.00000 -0.00000 0.00000 -0.00000 1.90580 A27 2.14683 -0.00000 -0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 0.00000 0.00000 0.00000 0.00000 2.10647 A29 2.02988 0.00000 0.00000 -0.00000 0.00000 2.02988 A30 1.92527 -0.00000 -0.00000 0.00000 -0.00000 1.92527 A31 1.93063 -0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92005 -0.00000 -0.00000 0.00000 0.00000 1.92005 A33 1.89954 0.00000 -0.00000 0.00000 -0.00000 1.89954 A34 1.89642 0.00000 0.00000 -0.00000 0.00000 1.89642 A35 1.89118 0.00000 0.00000 -0.00000 -0.00000 1.89118 A36 1.98258 -0.00000 -0.00000 0.00000 -0.00000 1.98258 A37 2.10891 -0.00000 -0.00000 0.00000 -0.00000 2.10891 A38 2.19141 0.00000 0.00000 -0.00000 0.00000 2.19141 A39 2.08243 0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 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 2.05652 -0.00000 -0.00000 0.00000 -0.00000 2.05652 A44 2.09267 0.00000 0.00000 -0.00000 0.00000 2.09267 A45 2.00047 -0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07748 -0.00000 -0.00000 0.00000 -0.00000 2.07748 A47 2.20524 0.00000 0.00000 -0.00000 0.00000 2.20524 A48 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A50 2.12402 0.00000 -0.00000 0.00000 0.00000 2.12402 A51 2.06654 -0.00000 -0.00000 0.00000 -0.00000 2.06654 A52 2.12154 -0.00000 0.00000 -0.00000 -0.00000 2.12154 A53 2.09510 0.00000 0.00000 -0.00000 0.00000 2.09510 A54 1.92684 -0.00000 -0.00000 -0.00000 -0.00000 1.92684 A55 2.14389 0.00000 0.00000 -0.00000 0.00000 2.14389 A56 2.21243 -0.00000 -0.00000 0.00000 -0.00000 2.21243 A57 1.92232 -0.00000 -0.00000 0.00000 -0.00000 1.92232 A58 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A59 2.25462 0.00000 0.00000 -0.00000 -0.00000 2.25462 A60 2.06896 -0.00000 -0.00000 0.00000 -0.00000 2.06896 A61 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A62 2.12941 0.00000 0.00000 -0.00000 0.00000 2.12941 A63 2.12514 0.00000 0.00000 -0.00000 0.00000 2.12514 A64 2.08553 -0.00000 -0.00000 0.00000 -0.00000 2.08553 A65 2.07252 -0.00000 0.00000 -0.00000 0.00000 2.07252 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12297 -0.00000 -0.00000 0.00000 -0.00000 2.12297 A68 2.15824 -0.00000 0.00000 -0.00000 -0.00000 2.15824 A69 2.10955 0.00000 -0.00000 0.00000 -0.00000 2.10955 A70 2.10203 0.00000 0.00000 -0.00000 0.00000 2.10203 A71 2.07160 -0.00000 -0.00000 0.00000 -0.00000 2.07160 A72 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A73 2.07364 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0.00000 -0.73040 D7 1.39088 0.00000 0.00000 -0.00000 0.00000 1.39089 D8 3.10531 0.00000 0.00000 -0.00001 -0.00000 3.10531 D9 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D10 -0.98487 0.00000 0.00001 -0.00001 0.00000 -0.98487 D11 1.10143 0.00000 0.00001 -0.00001 0.00000 1.10143 D12 -3.12234 0.00000 0.00001 -0.00001 0.00000 -3.12233 D13 2.11174 0.00000 0.00001 -0.00001 -0.00000 2.11174 D14 -2.08515 0.00000 0.00001 -0.00001 -0.00000 -2.08515 D15 -0.02573 0.00000 0.00001 -0.00001 -0.00000 -0.02573 D16 -0.00529 -0.00000 0.00000 -0.00000 0.00000 -0.00529 D17 -3.13950 -0.00000 0.00000 -0.00000 0.00000 -3.13950 D18 -3.10564 0.00000 -0.00000 0.00001 0.00000 -3.10564 D19 0.04334 0.00000 -0.00000 0.00001 0.00000 0.04334 D20 -0.00805 -0.00000 -0.00000 0.00000 0.00000 -0.00805 D21 -3.12406 -0.00000 0.00000 0.00000 0.00000 -3.12406 D22 0.00504 0.00000 -0.00000 -0.00000 -0.00000 0.00504 D23 -3.13750 0.00000 0.00001 -0.00000 0.00000 -3.13749 D24 0.00514 -0.00000 -0.00000 -0.00000 -0.00000 0.00514 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1.13345 0.00000 -0.00000 0.00000 -0.00000 1.13345 D44 -0.96757 -0.00000 -0.00000 0.00000 -0.00000 -0.96757 D45 -0.95882 -0.00000 -0.00000 0.00000 -0.00000 -0.95882 D46 -3.04332 0.00000 -0.00000 0.00000 -0.00000 -3.04332 D47 1.13884 -0.00000 -0.00000 0.00000 -0.00000 1.13884 D48 -3.09552 0.00000 -0.00000 0.00000 0.00000 -3.09552 D49 0.05007 0.00000 -0.00000 0.00000 0.00000 0.05007 D50 1.12704 0.00000 -0.00000 0.00000 0.00000 1.12704 D51 -2.01055 0.00000 -0.00000 0.00000 -0.00000 -2.01055 D52 -0.98595 -0.00000 0.00000 -0.00000 0.00000 -0.98595 D53 2.15964 -0.00000 -0.00000 0.00000 0.00000 2.15964 D54 1.12689 0.00000 0.00000 -0.00000 0.00000 1.12689 D55 -0.97567 0.00000 0.00000 -0.00000 0.00000 -0.97567 D56 -3.06443 0.00000 0.00000 -0.00000 0.00000 -3.06443 D57 -1.06918 -0.00000 0.00000 -0.00000 -0.00000 -1.06918 D58 3.11144 -0.00000 0.00000 -0.00000 -0.00000 3.11144 D59 1.02268 -0.00000 0.00000 -0.00000 -0.00000 1.02268 D60 -3.11721 0.00000 0.00000 -0.00000 -0.00000 -3.11721 D61 1.06341 0.00000 0.00000 -0.00000 0.00000 1.06342 D62 -1.02534 0.00000 0.00000 -0.00000 0.00000 -1.02534 D63 1.91814 0.00000 0.00003 -0.00001 0.00002 1.91815 D64 -1.25075 0.00000 0.00003 -0.00002 0.00001 -1.25074 D65 -2.18494 0.00000 0.00003 -0.00001 0.00002 -2.18492 D66 0.92936 0.00000 0.00003 -0.00002 0.00001 0.92937 D67 -0.11978 0.00000 0.00003 -0.00001 0.00002 -0.11976 D68 2.99452 0.00000 0.00003 -0.00001 0.00001 2.99453 D69 -0.00176 -0.00000 -0.00000 0.00000 -0.00000 -0.00176 D70 3.14074 -0.00000 -0.00000 0.00000 -0.00000 3.14074 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 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D74 0.00842 0.00000 0.00000 -0.00000 0.00000 0.00842 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 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 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 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D86 3.13869 0.00000 0.00001 0.00000 0.00001 3.13870 D87 -3.14024 -0.00000 -0.00001 0.00000 -0.00000 -3.14025 D88 -0.00188 -0.00000 -0.00000 0.00000 0.00000 -0.00187 D89 -3.11790 0.00000 0.00004 0.00001 0.00005 -3.11785 D90 0.02395 0.00000 0.00004 0.00001 0.00005 0.02400 D91 0.02263 0.00000 0.00004 0.00001 0.00005 0.02268 D92 -3.11871 0.00000 0.00004 0.00001 0.00005 -3.11865 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 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 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 3.13805 -0.00000 -0.00000 0.00000 -0.00000 3.13805 D101 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14105 D102 0.00214 0.00000 0.00001 -0.00000 0.00001 0.00215 D103 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.13971 0.00000 0.00001 0.00000 0.00001 -3.13970 D105 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 D106 0.00075 -0.00000 -0.00000 0.00000 -0.00000 0.00075 D107 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D108 -3.14059 0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D109 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D111 3.13964 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D112 -0.00112 -0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D113 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D114 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D115 3.14041 -0.00000 -0.00000 0.00000 -0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 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 0.000255 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.841396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701758 2.561321 2 9 0 -3.564249 -1.135655 1.728423 3 9 0 -6.998797 -1.092811 -1.443568 4 8 0 -0.864748 0.296283 -1.249954 5 7 0 -2.135526 2.031956 0.742242 6 7 0 1.550926 -1.020041 0.227145 7 7 0 -1.833467 2.739984 -0.366247 8 7 0 -3.515265 3.729875 0.759057 9 7 0 8.659197 0.911953 -1.677962 10 6 0 -1.554880 -0.207051 -0.135182 11 6 0 -0.884127 -1.560258 0.255163 12 6 0 -1.433975 0.798784 1.032368 13 6 0 -3.029923 -0.450649 -0.476127 14 6 0 -0.801605 -2.504703 -0.945160 15 6 0 0.479667 -1.381917 0.865324 16 6 0 -3.962319 -0.898758 0.460004 17 6 0 -3.507812 -0.232454 -1.769785 18 6 0 2.650898 -0.965754 1.052946 19 6 0 -5.297007 -1.122083 0.166929 20 6 0 -4.838937 -0.442700 -2.115112 21 6 0 -3.139767 2.632600 1.396889 22 6 0 2.402113 -1.304608 2.359959 23 6 0 -5.712460 -0.884504 -1.134382 24 6 0 3.947698 -0.566701 0.488188 25 6 0 -2.690749 3.745943 -0.313019 26 6 0 5.110924 -0.519190 1.271030 27 6 0 4.033282 -0.222365 -0.868539 28 6 0 6.322949 -0.139960 0.719954 29 6 0 5.240451 0.158389 -1.431426 30 6 0 6.394712 0.201807 -0.638262 31 6 0 7.643026 0.593304 -1.211450 32 1 0 -1.525464 -2.012161 1.018090 33 1 0 -0.376785 1.029783 1.186567 34 1 0 -1.850134 0.392419 1.954142 35 1 0 -0.146595 -2.087132 -1.711242 36 1 0 -1.792579 -2.665232 -1.377408 37 1 0 -0.401447 -3.472650 -0.632665 38 1 0 -1.066349 1.250174 -1.305897 39 1 0 -2.801643 0.105028 -2.520014 40 1 0 -5.984063 -1.468842 0.929526 41 1 0 -5.197494 -0.270200 -3.123577 42 1 0 -3.552477 2.246632 2.318683 43 1 0 3.084736 -1.344350 3.196730 44 1 0 -2.712119 4.513925 -1.074146 45 1 0 5.076433 -0.781599 2.323148 46 1 0 3.134881 -0.257810 -1.474215 47 1 0 7.216274 -0.107101 1.334343 48 1 0 5.295620 0.422975 -2.482058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430787 0.000000 3 F 8.744294 4.675413 0.000000 4 O 4.596438 4.267140 6.292346 0.000000 5 N 5.057592 3.612141 6.180076 2.931941 0.000000 6 N 2.560016 5.332187 8.711736 3.122501 4.813516 7 N 5.914135 4.733268 6.521623 2.773270 1.349552 8 N 7.137798 4.961396 6.343884 4.780264 2.187897 9 N 9.346088 12.853358 15.787552 9.553417 11.119255 10 C 3.849726 2.893595 5.668569 1.404402 2.473898 11 C 2.830306 3.087691 6.363440 2.390083 3.835002 12 C 3.655496 2.960509 6.377746 2.405311 1.448123 13 C 5.008344 2.369552 4.135248 2.417581 2.906491 14 C 3.917829 4.080997 6.375502 2.818228 5.020751 15 C 1.747025 4.142323 7.832112 3.016323 4.302199 16 C 5.222230 1.350359 3.589072 3.734571 3.464955 17 C 6.249093 3.613366 3.610209 2.745100 3.649794 18 C 2.535378 6.254054 9.968217 4.388149 5.656205 19 C 6.530111 2.332573 2.343213 4.864590 4.502656 20 C 7.395733 4.108258 2.353425 4.133857 4.647238 21 C 5.939470 3.806553 6.069514 4.199984 1.340835 22 C 1.710515 6.002071 10.143411 5.125105 5.860020 23 C 7.489787 3.587972 1.339272 4.990784 4.982159 24 C 3.975909 7.634870 11.128082 5.188980 6.619907 25 C 7.055634 5.362880 6.576546 4.014010 2.087965 26 C 4.698509 8.709068 12.423503 6.536743 7.700585 27 C 4.972800 8.080891 11.081295 4.940159 6.762453 28 C 6.072992 9.988249 13.529881 7.465510 8.732898 29 C 6.289768 9.443619 12.303041 6.109452 7.914551 30 C 6.761450 10.323319 13.480009 7.285798 8.832904 31 C 8.185782 11.714741 14.740415 8.513044 10.075053 32 H 2.767355 2.330125 6.071436 3.302950 4.099165 33 H 3.259172 3.891357 7.434653 2.590901 2.072425 34 H 3.393805 2.307412 6.345004 3.353573 2.058697 35 H 4.382718 4.941352 6.929140 2.531639 5.190598 36 H 4.786385 3.889037 5.438896 3.106073 5.164698 37 H 3.829459 4.586894 7.060185 3.847148 5.932797 38 H 5.193311 4.597693 6.379849 0.976566 2.439097 39 H 6.457761 4.491111 4.495514 2.324047 3.846957 40 H 6.933420 2.569971 2.608191 5.837224 5.205948 41 H 8.351462 5.192148 2.596884 4.754372 5.442437 42 H 5.845074 3.433426 6.097830 4.874723 2.130494 43 H 2.445364 6.812377 11.102849 6.169530 6.683942 44 H 7.990092 6.363825 7.067359 4.607840 3.129200 45 H 4.429051 8.668358 12.652912 7.016161 7.901121 46 H 4.904638 7.477022 10.168067 4.044051 6.158969 47 H 6.771537 10.836646 14.517460 8.493776 9.611572 48 H 7.113905 9.932511 12.430960 6.283651 8.258745 6 7 8 9 10 6 N 0.000000 7 N 5.093527 0.000000 8 N 6.964979 2.252696 0.000000 9 N 7.608519 10.731184 12.731743 0.000000 10 C 3.230831 2.969178 4.488002 10.390367 0.000000 11 C 2.494415 4.447412 5.929781 10.046086 1.559951 12 C 3.586940 2.425691 3.605241 10.451355 1.545800 13 C 4.669366 3.409357 4.386116 11.829481 1.533406 14 C 3.018762 5.376487 7.009869 10.085501 2.550037 15 C 1.298392 4.884406 6.488544 8.867630 2.553567 16 C 5.519493 4.295945 4.659779 12.928737 2.574580 17 C 5.495348 3.689002 4.700548 12.221056 2.546864 18 C 1.376529 5.987999 7.756086 6.861727 4.435747 19 C 6.848958 5.214973 5.202569 14.223803 3.864203 20 C 6.830069 4.713900 5.236730 13.572981 3.841964 21 C 6.059100 2.196953 1.323571 12.313850 3.594820 22 C 2.313956 6.459958 7.932482 7.769753 4.805014 23 C 7.391137 5.364096 5.450254 14.493697 4.329297 24 C 2.453197 6.714618 8.615669 5.392296 5.549442 25 C 6.402982 1.322769 1.352565 11.777769 4.116793 26 C 3.743545 7.843944 9.629528 4.830628 6.819664 27 C 2.828233 6.591400 8.674667 4.831245 5.636099 28 C 4.877459 8.717857 10.572020 3.509213 7.924390 29 C 4.213330 7.605232 9.706507 3.509482 6.927505 30 C 5.069922 8.615061 10.611664 2.590980 7.975981 31 C 6.464218 9.753282 11.757059 1.162659 9.295181 32 H 3.327773 4.959248 6.082548 10.933730 2.142270 33 H 2.972934 2.730924 4.162130 9.479894 2.159789 34 H 4.067526 3.300840 3.916568 11.131403 2.193584 35 H 2.788837 5.287305 7.161556 9.302559 2.828770 36 H 4.057126 5.499134 6.959133 11.051073 2.764468 37 H 3.250589 6.381103 7.969261 10.119914 3.498861 38 H 3.788697 1.921183 4.050944 9.738536 1.932031 39 H 5.268541 3.538230 4.939746 11.520028 2.709103 40 H 7.580952 6.051503 5.757663 15.062943 4.726878 41 H 7.571709 5.289683 5.822830 13.981960 4.712020 42 H 6.410180 3.226026 2.152633 12.918187 4.004049 43 H 3.358003 7.318833 8.674677 7.741328 5.824184 44 H 7.105750 2.102383 2.149514 11.943434 4.950603 45 H 4.108440 8.208600 9.829398 5.631448 7.095619 46 H 2.446331 5.907525 8.069299 5.650480 4.877443 47 H 5.844272 9.638242 11.411366 3.492060 8.893966 48 H 4.841985 7.789036 9.953498 3.492752 7.268709 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901735 3.066681 0.000000 15 C 1.504671 2.906095 3.870914 2.485992 0.000000 16 C 3.155124 3.098673 1.395172 3.813614 4.486532 17 C 3.570321 3.635425 1.396258 3.628591 4.915796 18 C 3.672370 4.449742 5.905517 4.275579 2.218702 19 C 4.435458 4.400197 2.450309 4.832910 5.824537 20 C 4.744224 4.800176 2.441079 4.681954 6.168685 21 C 4.896070 2.530906 3.609249 6.110980 5.431318 22 C 3.910869 4.571906 6.187055 4.756874 2.436331 23 C 5.069544 5.082686 2.795985 5.174683 6.526000 24 C 4.938420 5.578807 7.044896 5.325995 3.582464 25 C 5.634046 3.474952 4.213434 6.560414 6.142880 26 C 6.168991 6.680548 8.326503 6.619045 4.728365 27 C 5.218581 5.877678 7.077780 5.347063 4.120561 28 C 7.360382 7.819764 9.434159 7.689206 5.975578 29 C 6.580941 7.143413 8.347611 6.620797 5.505694 30 C 7.542187 8.027187 9.448584 7.694568 6.305292 31 C 8.916340 9.352480 10.749064 8.998908 7.715452 32 H 1.094343 2.812470 2.633325 2.149631 2.107390 33 H 2.798789 1.093064 3.463434 4.149376 2.579342 34 H 2.762723 1.089948 2.829995 4.230682 3.124382 35 H 2.165248 4.184884 3.537961 1.091002 2.743761 36 H 2.170609 4.234977 2.692157 1.092994 3.440907 37 H 2.162975 4.699319 4.008226 1.093024 2.718730 38 H 3.220037 2.409644 2.727075 3.781444 3.745967 39 H 3.761868 3.869268 2.130344 3.645684 4.943533 40 H 5.145140 5.084880 3.426299 5.607613 6.464634 41 H 5.628967 5.707774 3.426356 5.390950 7.026906 42 H 5.086317 2.870352 3.919101 6.387108 5.615765 43 H 4.944826 5.449425 7.188716 5.797009 3.496176 44 H 6.481073 4.457951 5.010550 7.275152 6.979254 45 H 6.356976 6.822692 8.582452 6.942785 4.859618 46 H 4.565036 5.317311 6.248054 4.563371 3.713115 47 H 8.300168 8.702794 10.410590 8.673581 6.872191 48 H 7.043783 7.601308 8.608232 6.936103 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640084 6.814341 0.000000 19 C 1.384615 2.782718 7.998667 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744975 4.286236 6.826292 4.501570 4.967777 22 C 6.654362 7.289136 1.372954 8.007443 8.555814 23 C 2.367543 2.385241 8.645043 1.386527 1.385664 24 C 7.917034 7.797101 1.469654 9.266943 9.165015 25 C 4.877263 4.314789 7.252526 5.542618 5.040534 26 C 9.117323 9.143926 2.509722 10.483680 10.510545 27 C 8.133399 7.594765 2.481072 9.430588 8.962074 28 C 10.316496 10.141559 3.778462 11.674493 11.520285 29 C 9.454419 8.763524 3.760529 10.734634 10.120415 30 C 10.473086 9.976418 4.270775 11.793953 11.348628 31 C 11.819646 11.195302 5.699077 13.125811 12.557440 32 H 2.736675 3.856074 4.305599 3.967525 4.822787 33 H 4.135604 4.487381 3.628621 5.466148 5.742830 34 H 2.891524 4.123832 4.787074 4.167587 5.117538 35 H 4.548218 3.839405 4.089523 5.566470 4.988521 36 H 3.347281 3.002398 5.342222 4.128838 3.842416 37 H 4.527544 4.630487 4.294488 5.489173 5.574008 38 H 4.015340 2.893807 4.928732 5.069052 4.213439 39 H 3.351904 1.084164 6.606272 3.866821 2.148142 40 H 2.152417 3.866103 8.650485 1.083440 3.410881 41 H 3.842238 2.165457 8.917646 3.400446 1.084121 42 H 3.676430 4.781572 7.099534 4.361384 5.342848 43 H 7.572926 8.328521 2.219766 8.915307 9.581922 44 H 5.763137 4.862629 7.956969 6.323488 5.493186 45 H 9.229522 9.525908 2.744184 10.600635 10.868651 46 H 7.383920 6.649314 2.668701 8.633485 8.001669 47 H 11.240646 11.165005 4.653936 12.608538 12.543503 48 H 9.803680 8.856486 4.628107 11.027606 10.178079 21 22 23 24 25 21 C 0.000000 22 C 6.865970 0.000000 23 C 5.039454 8.844953 0.000000 24 C 7.829012 2.537098 9.800632 0.000000 25 C 2.089243 7.654418 5.589849 7.956746 0.000000 26 C 8.833093 3.023294 11.093471 1.402923 9.031427 27 C 8.045846 3.775601 9.771827 1.402355 7.827430 28 C 9.883741 4.406697 12.200163 2.424385 9.869854 29 C 9.184179 4.956927 11.006458 2.425259 8.776406 30 C 10.047731 5.215311 12.165929 2.801316 9.757678 31 C 11.279662 6.619985 13.437219 4.229637 10.841273 32 H 4.931863 4.210357 4.841042 5.685565 6.023745 33 H 3.201145 3.814250 6.125417 4.662365 3.870492 34 H 2.644258 4.596323 5.107551 6.056714 4.134341 35 H 6.394954 4.866512 5.723454 4.890035 6.515559 36 H 6.130145 5.780541 4.312253 6.390231 6.560701 37 H 6.992250 4.638551 5.929340 5.349384 7.579654 38 H 3.676305 5.656469 5.115917 5.626761 3.139003 39 H 4.673873 7.271884 3.372240 7.419846 4.259036 40 H 5.013010 8.508881 2.162161 9.982411 6.291567 41 H 5.752834 9.428319 2.144633 9.837037 5.505671 42 H 1.081205 6.933264 5.137431 8.216945 3.149026 43 H 7.602631 1.080619 9.816346 2.947142 8.460830 44 H 3.135009 8.473710 6.176464 8.520963 1.081465 45 H 8.945427 2.725230 11.329842 2.165018 9.368945 46 H 7.481238 4.041489 8.876017 2.146418 7.163545 47 H 10.712491 5.065773 13.185261 3.407462 10.756805 48 H 9.543817 5.899328 11.167075 3.408624 8.917900 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716435 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136970 8.074132 7.515917 8.388942 33 H 5.702754 5.023946 6.817071 6.258318 7.061779 34 H 7.053651 6.554393 8.282870 7.860866 8.644905 35 H 6.244509 4.653911 7.180334 5.843024 7.012791 36 H 7.699225 6.337760 8.754297 7.578869 8.706204 37 H 6.537064 5.503346 7.625871 6.756735 7.725895 38 H 6.923143 5.325964 7.787058 6.401834 7.563878 39 H 8.796044 7.039231 9.685845 8.115612 9.387402 40 H 11.140790 10.253485 12.380323 11.584977 12.589008 41 H 11.208838 9.502354 12.145382 10.582900 11.865026 42 H 9.154337 8.590581 10.284737 9.784665 10.576929 43 H 2.914559 4.322616 4.251000 5.322139 5.296575 44 H 9.593336 8.244705 10.320363 9.074233 10.085570 45 H 1.084897 3.404082 2.129727 3.873926 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382026 3.255960 0.000000 34 H 10.009066 2.600694 1.779371 0.000000 35 H 8.253043 3.058782 4.262094 4.741862 0.000000 36 H 9.983798 2.497251 4.715038 4.522363 1.776205 37 H 9.032193 2.474152 4.856142 4.871244 1.774242 38 H 8.734621 4.031691 2.595467 3.460912 3.485379 39 H 10.537640 4.316168 4.524805 4.583234 3.536800 40 H 13.947537 4.492455 6.144165 4.647957 6.436767 41 H 13.010796 5.802727 6.595949 6.117770 5.550451 42 H 11.854730 4.892612 3.584331 2.543418 6.828019 43 H 6.630578 5.142605 4.653965 5.377111 5.922957 44 H 11.073352 6.955242 4.764856 5.186555 7.110679 45 H 4.579426 6.841235 5.857517 7.035041 6.727611 46 H 4.595303 5.568496 4.590148 6.084965 3.764398 47 H 2.674648 8.952499 7.679120 9.101287 8.210235 48 H 2.674653 8.044135 6.782567 8.410862 6.042558 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982830 4.816679 0.000000 39 H 3.161977 4.703488 2.407631 0.000000 40 H 4.931718 6.133620 6.047651 4.950171 0.000000 41 H 4.514281 6.281910 4.762548 2.499037 4.299195 42 H 6.394118 7.165866 4.506811 5.344456 4.652646 43 H 6.815839 5.598875 6.651068 8.332546 9.348734 44 H 7.244158 8.325832 3.662559 4.640789 7.107307 45 H 8.026550 6.781280 7.418345 9.290125 11.169112 46 H 5.484972 4.852733 4.466843 6.038847 9.507877 47 H 9.749721 8.557202 8.798574 10.735909 13.276563 48 H 7.810240 7.145119 6.522444 8.103593 11.935206 41 42 43 44 45 41 H 0.000000 42 H 6.217613 0.000000 43 H 10.473558 7.597284 0.000000 44 H 5.767592 4.166306 9.282418 0.000000 45 H 11.639670 9.144851 2.246484 10.012278 0.000000 46 H 8.494059 8.085733 4.795916 7.557574 4.296970 47 H 13.190955 11.066842 4.697753 11.212836 2.451857 48 H 10.535535 10.230429 6.345084 9.101757 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760241 0.0623323 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4214620263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 934. 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 3.89D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1621 754. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000468 -0.000002931 -0.000002005 2 9 0.000000285 -0.000002255 -0.000000651 3 9 -0.000000078 0.000001160 -0.000000163 4 8 -0.000000232 0.000001304 0.000000560 5 7 -0.000000112 -0.000001075 0.000002879 6 7 0.000000174 -0.000000164 -0.000001285 7 7 -0.000000172 0.000000240 0.000003353 8 7 -0.000000130 -0.000001187 0.000004919 9 7 -0.000000255 0.000002482 -0.000000066 10 6 0.000000039 0.000000040 0.000000089 11 6 0.000000072 -0.000000350 -0.000001528 12 6 0.000000117 -0.000001277 0.000001249 13 6 -0.000000059 0.000000339 -0.000000087 14 6 0.000000062 0.000000971 -0.000002671 15 6 0.000000184 -0.000000988 -0.000001480 16 6 -0.000000005 -0.000000825 -0.000000402 17 6 -0.000000214 0.000001755 0.000000346 18 6 0.000000127 -0.000001087 -0.000001381 19 6 0.000000206 -0.000000570 -0.000000357 20 6 -0.000000289 0.000002068 0.000000282 21 6 -0.000000000 -0.000001781 0.000003502 22 6 0.000000398 -0.000002527 -0.000001655 23 6 -0.000000151 0.000000905 -0.000000207 24 6 0.000000133 -0.000000313 -0.000001061 25 6 -0.000000342 0.000000245 0.000004758 26 6 0.000000239 -0.000001105 -0.000001147 27 6 -0.000000105 0.000001249 -0.000000790 28 6 0.000000090 -0.000000435 -0.000000811 29 6 -0.000000222 0.000001942 -0.000000430 30 6 -0.000000101 0.000001157 -0.000000640 31 6 -0.000000277 0.000001853 -0.000000191 32 1 0.000000294 -0.000001265 -0.000001994 33 1 0.000000081 -0.000001393 0.000001339 34 1 0.000000261 -0.000002373 0.000000787 35 1 -0.000000092 0.000001927 -0.000002259 36 1 0.000000006 0.000001443 -0.000002673 37 1 0.000000132 0.000000687 -0.000003795 38 1 -0.000000277 0.000001404 0.000001683 39 1 -0.000000337 0.000002674 0.000000614 40 1 0.000000200 -0.000001486 -0.000000766 41 1 -0.000000420 0.000003197 0.000000495 42 1 0.000000179 -0.000002893 0.000003113 43 1 0.000000506 -0.000003453 -0.000001850 44 1 -0.000000436 0.000001033 0.000005601 45 1 0.000000415 -0.000002315 -0.000001492 46 1 -0.000000179 0.000001861 -0.000000591 47 1 0.000000185 -0.000001053 -0.000000994 48 1 -0.000000369 0.000003164 -0.000000149 ------------------------------------------------------------------- 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 0.000000116 RMS 0.000000031 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= -2.23D-11 DEPred=-2.84D-11 R= 7.84D-01 Trust test= 7.84D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.22718381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66664 0.33336 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 0.00000 -0.00000 3.23241 R3 2.55181 0.00000 0.00000 -0.00000 0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 -0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 0.00000 -0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 -0.00000 0.00000 0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 -0.00000 0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 0.00000 -0.00000 2.50119 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 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 -0.00000 -0.00000 2.61654 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 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61853 -0.00000 0.00000 -0.00000 -0.00000 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 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04207 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65007 0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 0.00000 -0.00000 0.00000 0.00000 2.64785 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69914 -0.00000 -0.00000 -0.00000 -0.00000 2.69914 A1 1.56373 0.00000 -0.00000 0.00000 0.00000 1.56373 A2 1.86931 -0.00000 0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 -0.00000 0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 -0.00000 -0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 0.00000 -0.00000 0.00000 0.00000 2.27378 A6 1.95565 0.00000 -0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 0.00000 0.00000 0.00000 1.79351 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 1.90864 0.00000 0.00000 0.00000 0.00000 1.90864 A14 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A15 1.94170 0.00000 0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 -0.00000 -0.00000 0.00000 0.00000 1.96967 A17 1.85529 -0.00000 -0.00000 0.00000 0.00000 1.85529 A18 1.92038 -0.00000 -0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A20 1.87278 0.00000 0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89321 -0.00000 -0.00000 -0.00000 -0.00000 1.89321 A23 1.87753 0.00000 -0.00000 0.00000 0.00000 1.87753 A24 1.89622 -0.00000 -0.00000 -0.00000 -0.00000 1.89622 A25 1.94583 -0.00000 0.00000 -0.00000 -0.00000 1.94583 A26 1.90580 0.00000 0.00000 -0.00000 -0.00000 1.90580 A27 2.14683 0.00000 0.00000 0.00000 0.00000 2.14683 A28 2.10647 -0.00000 -0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 -0.00000 -0.00000 0.00000 0.00000 2.02988 A30 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 -0.00000 -0.00000 -0.00000 -0.00000 1.92005 A33 1.89954 0.00000 0.00000 0.00000 0.00000 1.89954 A34 1.89642 0.00000 -0.00000 0.00000 0.00000 1.89642 A35 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A36 1.98258 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1.92684 A55 2.14389 -0.00000 -0.00000 0.00000 -0.00000 2.14389 A56 2.21243 -0.00000 0.00000 -0.00000 -0.00000 2.21243 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10624 -0.00000 -0.00000 0.00000 0.00000 2.10624 A59 2.25462 0.00000 0.00000 0.00000 0.00000 2.25462 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A62 2.12941 0.00000 -0.00000 0.00000 0.00000 2.12941 A63 2.12514 0.00000 -0.00000 0.00000 0.00000 2.12514 A64 2.08553 -0.00000 0.00000 -0.00000 -0.00000 2.08552 A65 2.07252 0.00000 -0.00000 0.00000 -0.00000 2.07252 A66 2.00197 -0.00000 -0.00000 -0.00000 -0.00000 2.00197 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15824 0.00000 0.00000 0.00000 0.00000 2.15824 A69 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A70 2.10203 0.00000 -0.00000 0.00000 0.00000 2.10203 A71 2.07160 -0.00000 0.00000 -0.00000 -0.00000 2.07160 A72 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A73 2.07364 -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 0.000014 0.000004 NO Predicted change in Energy=-4.668869D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701776 2.561314 2 9 0 -3.564247 -1.135660 1.728424 3 9 0 -6.998803 -1.092804 -1.443559 4 8 0 -0.864751 0.296276 -1.249960 5 7 0 -2.135517 2.031954 0.742239 6 7 0 1.550924 -1.020044 0.227143 7 7 0 -1.833459 2.739979 -0.366252 8 7 0 -3.515242 3.729885 0.759063 9 7 0 8.659192 0.911971 -1.677954 10 6 0 -1.554881 -0.207056 -0.135186 11 6 0 -0.884129 -1.560264 0.255157 12 6 0 -1.433970 0.798779 1.032364 13 6 0 -3.029926 -0.450651 -0.476127 14 6 0 -0.801608 -2.504707 -0.945168 15 6 0 0.479665 -1.381926 0.865318 16 6 0 -3.962320 -0.898760 0.460006 17 6 0 -3.507817 -0.232453 -1.769783 18 6 0 2.650895 -0.965759 1.052944 19 6 0 -5.297009 -1.122082 0.166934 20 6 0 -4.838944 -0.442695 -2.115108 21 6 0 -3.139749 2.632607 1.396893 22 6 0 2.402110 -1.304620 2.359956 23 6 0 -5.712465 -0.884499 -1.134376 24 6 0 3.947695 -0.566701 0.488189 25 6 0 -2.690732 3.745945 -0.313018 26 6 0 5.110916 -0.519168 1.271037 27 6 0 4.033283 -0.222381 -0.868542 28 6 0 6.322940 -0.139933 0.719963 29 6 0 5.240451 0.158377 -1.431427 30 6 0 6.394708 0.201816 -0.638257 31 6 0 7.643021 0.593318 -1.211443 32 1 0 -1.525466 -2.012168 1.018083 33 1 0 -0.376779 1.029774 1.186562 34 1 0 -1.850129 0.392414 1.954138 35 1 0 -0.146595 -2.087136 -1.711248 36 1 0 -1.792581 -2.665232 -1.377418 37 1 0 -0.401453 -3.472655 -0.632674 38 1 0 -1.066350 1.250168 -1.305902 39 1 0 -2.801650 0.105028 -2.520014 40 1 0 -5.984064 -1.468840 0.929532 41 1 0 -5.197504 -0.270194 -3.123571 42 1 0 -3.552456 2.246642 2.318690 43 1 0 3.084732 -1.344367 3.196727 44 1 0 -2.712100 4.513927 -1.074145 45 1 0 5.076421 -0.781561 2.323159 46 1 0 3.134886 -0.257843 -1.474222 47 1 0 7.216261 -0.107057 1.334356 48 1 0 5.295624 0.422950 -2.482063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430783 0.000000 3 F 8.744291 4.675412 0.000000 4 O 4.596443 4.267141 6.292346 0.000000 5 N 5.057595 3.612147 6.180079 2.931941 0.000000 6 N 2.560016 5.332184 8.711737 3.122502 4.813508 7 N 5.914139 4.733272 6.521625 2.773268 1.349552 8 N 7.137800 4.961409 6.343900 4.780266 2.187897 9 N 9.346089 12.853352 15.787554 9.553416 11.119237 10 C 3.849728 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835002 12 C 3.655500 2.960512 6.377746 2.405311 1.448123 13 C 5.008344 2.369553 4.135248 2.417581 2.906494 14 C 3.917827 4.081000 6.375507 2.818225 5.020751 15 C 1.747025 4.142321 7.832112 3.016326 4.302197 16 C 5.222228 1.350359 3.589072 3.734572 3.464960 17 C 6.249094 3.613366 3.610208 2.745099 3.649795 18 C 2.535378 6.254050 9.968217 4.388151 5.656197 19 C 6.530108 2.332573 2.343213 4.864590 4.502660 20 C 7.395733 4.108258 2.353425 4.133856 4.647240 21 C 5.939472 3.806566 6.069526 4.199986 1.340835 22 C 1.710515 6.002066 10.143409 5.125109 5.860016 23 C 7.489785 3.587972 1.339272 4.990783 4.982162 24 C 3.975909 7.634865 11.128083 5.188981 6.619895 25 C 7.055637 5.362889 6.576556 4.014010 2.087965 26 C 4.698510 8.709060 12.423501 6.536740 7.700561 27 C 4.972799 8.080890 11.081300 4.940165 6.762451 28 C 6.072993 9.988240 13.529879 7.465507 8.732874 29 C 6.289768 9.443617 12.303046 6.109455 7.914545 30 C 6.761451 10.323314 13.480011 7.285798 8.832888 31 C 8.185782 11.714736 14.740416 8.513043 10.075035 32 H 2.767354 2.330124 6.071435 3.302950 4.099167 33 H 3.259175 3.891358 7.434653 2.590902 2.072425 34 H 3.393808 2.307414 6.345002 3.353574 2.058697 35 H 4.382715 4.941356 6.929149 2.531638 5.190598 36 H 4.786384 3.889042 5.438902 3.106066 5.164698 37 H 3.829456 4.586894 7.060187 3.847146 5.932797 38 H 5.193316 4.597695 6.379848 0.976566 2.439096 39 H 6.457763 4.491111 4.495514 2.324046 3.846956 40 H 6.933417 2.569971 2.608191 5.837224 5.205954 41 H 8.351462 5.192149 2.596884 4.754371 5.442438 42 H 5.845076 3.433441 6.097846 4.874725 2.130494 43 H 2.445364 6.812371 11.102847 6.169534 6.683940 44 H 7.990095 6.363833 7.067370 4.607840 3.129200 45 H 4.429052 8.668348 12.652908 7.016156 7.901090 46 H 4.904637 7.477024 10.168075 4.044063 6.158978 47 H 6.771538 10.836636 14.517457 8.493770 9.611541 48 H 7.113904 9.932512 12.430967 6.283658 8.258745 6 7 8 9 10 6 N 0.000000 7 N 5.093519 0.000000 8 N 6.964969 2.252696 0.000000 9 N 7.608518 10.731165 12.731713 0.000000 10 C 3.230829 2.969177 4.488006 10.390363 0.000000 11 C 2.494415 4.447411 5.929784 10.046086 1.559951 12 C 3.586934 2.425691 3.605241 10.451342 1.545800 13 C 4.669366 3.409358 4.386126 11.829480 1.533406 14 C 3.018765 5.376485 7.009875 10.085504 2.550037 15 C 1.298392 4.884405 6.488542 8.867630 2.553567 16 C 5.519492 4.295948 4.659792 12.928735 2.574581 17 C 5.495350 3.689001 4.700558 12.221058 2.546863 18 C 1.376529 5.987992 7.756074 6.861727 4.435746 19 C 6.848958 5.214976 5.202585 14.223801 3.864204 20 C 6.830072 4.713899 5.236742 13.572984 3.841964 21 C 6.059091 2.196953 1.323571 12.313824 3.594823 22 C 2.313956 6.459956 7.932474 7.769754 4.805014 23 C 7.391138 5.364097 5.450270 14.493698 4.329297 24 C 2.453197 6.714607 8.615651 5.392296 5.549440 25 C 6.402974 1.322769 1.352565 11.777743 4.116795 26 C 3.743546 7.843921 9.629494 4.830628 6.819657 27 C 2.828233 6.591399 8.674661 4.831245 5.636101 28 C 4.877459 8.717833 10.571984 3.509214 7.924384 29 C 4.213329 7.605227 9.706496 3.509482 6.927505 30 C 5.069921 8.615045 10.611639 2.590980 7.975978 31 C 6.464217 9.753265 11.757030 1.162659 9.295178 32 H 3.327773 4.959248 6.082554 10.933730 2.142270 33 H 2.972924 2.730925 4.162127 9.479879 2.159789 34 H 4.067520 3.300840 3.916569 11.131391 2.193584 35 H 2.788837 5.287302 7.161561 9.302560 2.828771 36 H 4.057127 5.499130 6.959140 11.051075 2.764466 37 H 3.250594 6.381101 7.969266 10.119923 3.498861 38 H 3.788696 1.921180 4.050944 9.738530 1.932031 39 H 5.268544 3.538226 4.939751 11.520031 2.709102 40 H 7.580951 6.051507 5.757681 15.062941 4.726879 41 H 7.571712 5.289682 5.822841 13.981964 4.712020 42 H 6.410172 3.226026 2.152633 12.918160 4.004054 43 H 3.358003 7.318832 8.674669 7.741329 5.824185 44 H 7.105742 2.102383 2.149514 11.943407 4.950604 45 H 4.108442 8.208571 9.829355 5.631448 7.095611 46 H 2.446330 5.907537 8.069308 5.650480 4.877450 47 H 5.844272 9.638212 11.411321 3.492060 8.893958 48 H 4.841984 7.789038 9.953496 3.492752 7.268711 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901734 3.066683 0.000000 15 C 1.504672 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098675 1.395172 3.813618 4.486531 17 C 3.570322 3.635425 1.396258 3.628594 4.915797 18 C 3.672370 4.449735 5.905516 4.275580 2.218702 19 C 4.435459 4.400198 2.450309 4.832914 5.824536 20 C 4.744225 4.800175 2.441079 4.681958 6.168687 21 C 4.896074 2.530906 3.609258 6.110985 5.431317 22 C 3.910869 4.571903 6.187054 4.756874 2.436331 23 C 5.069545 5.082687 2.795985 5.174687 6.526001 24 C 4.938420 5.578797 7.044896 5.325998 3.582464 25 C 5.634047 3.474952 4.213439 6.560415 6.142879 26 C 6.168992 6.680530 8.326498 6.619053 4.728366 27 C 5.218580 5.877676 7.077783 5.347060 4.120561 28 C 7.360383 7.819747 9.434155 7.689213 5.975579 29 C 6.580941 7.143408 8.347613 6.620796 5.505693 30 C 7.542187 8.027175 9.448583 7.694571 6.305292 31 C 8.916340 9.352468 10.749062 8.998912 7.715451 32 H 1.094343 2.812472 2.633324 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149374 2.579339 34 H 2.762724 1.089948 2.829994 4.230683 3.124380 35 H 2.165248 4.184883 3.537966 1.091002 2.743759 36 H 2.170609 4.234976 2.692159 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781442 3.745969 39 H 3.761868 3.869267 2.130343 3.645686 4.943535 40 H 5.145141 5.084882 3.426299 5.607618 6.464633 41 H 5.628968 5.707774 3.426356 5.390954 7.026907 42 H 5.086322 2.870353 3.919110 6.387116 5.615763 43 H 4.944826 5.449423 7.188715 5.797009 3.496176 44 H 6.481073 4.457951 5.010556 7.275152 6.979253 45 H 6.356979 6.822670 8.582445 6.942796 4.859620 46 H 4.565034 5.317318 6.248061 4.563363 3.713114 47 H 8.300169 8.702772 10.410584 8.673591 6.872192 48 H 7.043782 7.601308 8.608237 6.936098 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640082 6.814343 0.000000 19 C 1.384615 2.782718 7.998665 0.000000 20 C 2.758201 1.391168 8.149101 2.424687 0.000000 21 C 3.744987 4.286243 6.826280 4.501584 4.967786 22 C 6.654359 7.289137 1.372954 8.007440 8.555815 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917032 7.797103 1.469654 9.266941 9.165018 25 C 4.877272 4.314794 7.252516 5.542628 5.040541 26 C 9.117317 9.143924 2.509723 10.483675 10.510544 27 C 8.133400 7.594771 2.481071 9.430590 8.962080 28 C 10.316491 10.141558 3.778462 11.674488 11.520284 29 C 9.454420 8.763529 3.760529 10.734636 10.120421 30 C 10.473083 9.976420 4.270776 11.793951 11.348631 31 C 11.819643 11.195304 5.699077 13.125810 12.557443 32 H 2.736674 3.856073 4.305599 3.967523 4.822786 33 H 4.135605 4.487382 3.628611 5.466149 5.742831 34 H 2.891524 4.123830 4.787067 4.167586 5.117537 35 H 4.548224 3.839413 4.089523 5.566477 4.988530 36 H 3.347286 3.002399 5.342223 4.128844 3.842419 37 H 4.527544 4.630488 4.294493 5.489174 5.574010 38 H 4.015341 2.893806 4.928732 5.069052 4.213439 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650483 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676445 4.781581 7.099522 4.361401 5.342859 43 H 7.572922 8.328522 2.219766 8.915304 9.581922 44 H 5.763145 4.862633 7.956959 6.323498 5.493193 45 H 9.229514 9.525904 2.744185 10.600628 10.868648 46 H 7.383925 6.649324 2.668700 8.633490 8.001679 47 H 11.240639 11.165002 4.653937 12.608532 12.543501 48 H 9.803684 8.856494 4.628107 11.027610 10.178088 21 22 23 24 25 21 C 0.000000 22 C 6.865962 0.000000 23 C 5.039467 8.844952 0.000000 24 C 7.828995 2.537099 9.800632 0.000000 25 C 2.089243 7.654413 5.589858 7.956730 0.000000 26 C 8.833062 3.023295 11.093469 1.402923 9.031397 27 C 8.045840 3.775602 9.771831 1.402355 7.827427 28 C 9.883709 4.406698 12.200161 2.424385 9.869822 29 C 9.184169 4.956927 11.006462 2.425259 8.776397 30 C 10.047708 5.215311 12.165930 2.801316 9.757656 31 C 11.279638 6.619985 13.437220 4.229637 10.841248 32 H 4.931870 4.210356 4.841040 5.685565 6.023748 33 H 3.201143 3.814246 6.125417 4.662352 3.870492 34 H 2.644258 4.596319 5.107549 6.056705 4.134341 35 H 6.394958 4.866511 5.723463 4.890036 6.515560 36 H 6.130152 5.780541 4.312258 6.390234 6.560703 37 H 6.992255 4.638553 5.929342 5.349392 7.579655 38 H 3.676305 5.656472 5.115917 5.626759 3.139003 39 H 4.673877 7.271886 3.372240 7.419849 4.259038 40 H 5.013026 8.508878 2.162160 9.982408 6.291578 41 H 5.752843 9.428320 2.144633 9.837041 5.505677 42 H 1.081205 6.933255 5.137445 8.216927 3.149026 43 H 7.602623 1.080619 9.816344 2.947142 8.460826 44 H 3.135009 8.473706 6.176473 8.520947 1.081465 45 H 8.945388 2.725232 11.329837 2.165019 9.368907 46 H 7.481246 4.041488 8.876024 2.146418 7.163557 47 H 10.712451 5.065774 13.185257 3.407462 10.756765 48 H 9.543815 5.899328 11.167082 3.408624 8.917900 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716435 3.716604 2.451652 2.451511 1.428321 32 H 6.806953 6.136969 8.074133 7.515916 8.388942 33 H 5.702732 5.023942 6.817050 6.258312 7.061764 34 H 7.053635 6.554391 8.282853 7.860862 8.644893 35 H 6.244515 4.653907 7.180339 5.843021 7.012792 36 H 7.699232 6.337757 8.754303 7.578867 8.706206 37 H 6.537080 5.503345 7.625886 6.756736 7.725903 38 H 6.923134 5.325969 7.787049 6.401836 7.563874 39 H 8.796044 7.039238 9.685845 8.115618 9.387405 40 H 11.140785 10.253487 12.380318 11.584978 12.589006 41 H 11.208839 9.502361 12.145384 10.582907 11.865030 42 H 9.154305 8.590575 10.284704 9.784654 10.576905 43 H 2.914559 4.322616 4.251001 5.322140 5.296576 44 H 9.593305 8.244701 10.320329 9.074224 10.085547 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382011 3.255960 0.000000 34 H 10.009054 2.600696 1.779371 0.000000 35 H 8.253045 3.058782 4.262090 4.741862 0.000000 36 H 9.983800 2.497252 4.715035 4.522364 1.776205 37 H 9.032202 2.474151 4.856140 4.871244 1.774243 38 H 8.734616 4.031691 2.595469 3.460912 3.485378 39 H 10.537643 4.316166 4.524804 4.583232 3.536807 40 H 13.947534 4.492454 6.144167 4.647957 6.436774 41 H 13.010801 5.802726 6.595949 6.117768 5.550461 42 H 11.854705 4.892620 3.584328 2.543418 6.828025 43 H 6.630579 5.142604 4.653962 5.377108 5.922955 44 H 11.073326 6.955245 4.764855 5.186556 7.110679 45 H 4.579426 6.841238 5.857490 7.035020 6.727620 46 H 4.595303 5.568494 4.590155 6.084971 3.764387 47 H 2.674648 8.952501 7.679094 9.101266 8.210242 48 H 2.674653 8.044134 6.782566 8.410862 6.042552 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.982824 4.816678 0.000000 39 H 3.161975 4.703490 2.407629 0.000000 40 H 4.931725 6.133621 6.047651 4.950171 0.000000 41 H 4.514284 6.281912 4.762546 2.499037 4.299194 42 H 6.394129 7.165873 4.506811 5.344462 4.652665 43 H 6.815839 5.598876 6.651072 8.332548 9.348729 44 H 7.244157 8.325832 3.662557 4.640791 7.107318 45 H 8.026561 6.781301 7.418332 9.290122 11.169105 46 H 5.484963 4.852723 4.466858 6.038859 9.507881 47 H 9.749729 8.557221 8.798561 10.735907 13.276556 48 H 7.810234 7.145115 6.522451 8.103602 11.935210 41 42 43 44 45 41 H 0.000000 42 H 6.217623 0.000000 43 H 10.473559 7.597274 0.000000 44 H 5.767598 4.166306 9.282415 0.000000 45 H 11.639669 9.144811 2.246485 10.012240 0.000000 46 H 8.494070 8.085739 4.795917 7.557586 4.296970 47 H 13.190955 11.066801 4.697754 11.212794 2.451857 48 H 10.535545 10.230426 6.345085 9.101757 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760237 0.0623324 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4213457368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2407 765. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000474 -0.000002839 -0.000001891 2 9 0.000000324 -0.000002214 -0.000000716 3 9 -0.000000156 0.000001156 -0.000000200 4 8 -0.000000159 0.000001369 0.000000571 5 7 -0.000000022 -0.000000943 0.000002643 6 7 0.000000033 -0.000000192 -0.000001290 7 7 -0.000000229 0.000000320 0.000003529 8 7 -0.000000193 -0.000001088 0.000004829 9 7 -0.000000249 0.000002485 -0.000000046 10 6 -0.000000039 0.000000036 0.000000077 11 6 0.000000172 -0.000000401 -0.000001584 12 6 0.000000085 -0.000001330 0.000001195 13 6 -0.000000010 0.000000311 0.000000080 14 6 0.000000017 0.000001024 -0.000002620 15 6 0.000000197 -0.000000964 -0.000001553 16 6 0.000000183 -0.000000805 -0.000000379 17 6 -0.000000246 0.000001774 0.000000292 18 6 0.000000265 -0.000001008 -0.000001301 19 6 0.000000009 -0.000000564 -0.000000517 20 6 -0.000000253 0.000002067 0.000000251 21 6 0.000000002 -0.000001849 0.000003552 22 6 0.000000397 -0.000002596 -0.000001740 23 6 -0.000000055 0.000000880 -0.000000061 24 6 0.000000076 -0.000000317 -0.000001080 25 6 -0.000000260 0.000000063 0.000004746 26 6 0.000000223 -0.000001144 -0.000001188 27 6 -0.000000075 0.000001259 -0.000000704 28 6 0.000000142 -0.000000379 -0.000001112 29 6 -0.000000077 0.000001992 -0.000000365 30 6 -0.000000015 0.000001153 -0.000000520 31 6 -0.000000459 0.000001794 -0.000000162 32 1 0.000000255 -0.000001298 -0.000001973 33 1 0.000000089 -0.000001401 0.000001331 34 1 0.000000221 -0.000002367 0.000000821 35 1 -0.000000102 0.000001914 -0.000002256 36 1 -0.000000020 0.000001420 -0.000002698 37 1 0.000000149 0.000000667 -0.000003806 38 1 -0.000000264 0.000001390 0.000001682 39 1 -0.000000375 0.000002662 0.000000605 40 1 0.000000239 -0.000001480 -0.000000741 41 1 -0.000000404 0.000003194 0.000000517 42 1 0.000000152 -0.000002916 0.000003181 43 1 0.000000530 -0.000003470 -0.000001848 44 1 -0.000000460 0.000001021 0.000005636 45 1 0.000000337 -0.000002353 -0.000001459 46 1 -0.000000208 0.000001885 -0.000000626 47 1 0.000000155 -0.000001084 -0.000001000 48 1 -0.000000397 0.000003167 -0.000000102 ------------------------------------------------------------------- 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 0.000000232 RMS 0.000000035 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -1.82D-12 DEPred=-4.67D-12 R= 3.90D-01 Trust test= 3.90D-01 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.08058399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42229 0.57771 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 -0.00000 0.00000 3.30140 R2 3.23241 -0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 0.00000 0.00000 2.55181 R4 2.53086 0.00000 0.00000 -0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 -0.00000 0.00000 2.65393 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 -0.00000 0.00000 -0.00000 2.55028 R8 2.73656 0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 0.00000 -0.00000 2.45361 R11 2.60126 0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 -0.00000 0.00000 2.06801 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 0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 -0.00000 0.00000 2.61654 R30 2.62893 -0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 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-3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D122 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 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 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.986936D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701762 2.561319 2 9 0 -3.564249 -1.135658 1.728423 3 9 0 -6.998798 -1.092811 -1.443567 4 8 0 -0.864750 0.296282 -1.249955 5 7 0 -2.135524 2.031955 0.742242 6 7 0 1.550926 -1.020041 0.227144 7 7 0 -1.833466 2.739983 -0.366247 8 7 0 -3.515259 3.729878 0.759061 9 7 0 8.659197 0.911954 -1.677961 10 6 0 -1.554881 -0.207052 -0.135183 11 6 0 -0.884128 -1.560259 0.255161 12 6 0 -1.433974 0.798783 1.032368 13 6 0 -3.029924 -0.450649 -0.476127 14 6 0 -0.801605 -2.504703 -0.945163 15 6 0 0.479667 -1.381919 0.865322 16 6 0 -3.962320 -0.898760 0.460004 17 6 0 -3.507814 -0.232453 -1.769784 18 6 0 2.650898 -0.965754 1.052945 19 6 0 -5.297008 -1.122085 0.166930 20 6 0 -4.838939 -0.442698 -2.115112 21 6 0 -3.139763 2.632602 1.396892 22 6 0 2.402112 -1.304609 2.359959 23 6 0 -5.712461 -0.884503 -1.134381 24 6 0 3.947697 -0.566701 0.488188 25 6 0 -2.690745 3.745944 -0.313016 26 6 0 5.110922 -0.519181 1.271032 27 6 0 4.033284 -0.222373 -0.868541 28 6 0 6.322947 -0.139950 0.719957 29 6 0 5.240452 0.158381 -1.431427 30 6 0 6.394712 0.201808 -0.638261 31 6 0 7.643025 0.593305 -1.211449 32 1 0 -1.525464 -2.012163 1.018087 33 1 0 -0.376784 1.029781 1.186567 34 1 0 -1.850134 0.392417 1.954141 35 1 0 -0.146594 -2.087131 -1.711244 36 1 0 -1.792578 -2.665231 -1.377412 37 1 0 -0.401448 -3.472650 -0.632669 38 1 0 -1.066350 1.250174 -1.305897 39 1 0 -2.801645 0.105030 -2.520014 40 1 0 -5.984064 -1.468844 0.929526 41 1 0 -5.197497 -0.270197 -3.123575 42 1 0 -3.552473 2.246634 2.318686 43 1 0 3.084734 -1.344353 3.196729 44 1 0 -2.712114 4.513926 -1.074143 45 1 0 5.076429 -0.781582 2.323153 46 1 0 3.134884 -0.257825 -1.474219 47 1 0 7.216270 -0.107084 1.334347 48 1 0 5.295623 0.422961 -2.482062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430786 0.000000 3 F 8.744293 4.675413 0.000000 4 O 4.596439 4.267140 6.292346 0.000000 5 N 5.057591 3.612144 6.180077 2.931941 0.000000 6 N 2.560016 5.332187 8.711736 3.122502 4.813515 7 N 5.914134 4.733270 6.521624 2.773269 1.349552 8 N 7.137798 4.961402 6.343890 4.780264 2.187897 9 N 9.346088 12.853357 15.787553 9.553418 11.119253 10 C 3.849726 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835002 12 C 3.655496 2.960511 6.377746 2.405311 1.448123 13 C 5.008344 2.369553 4.135248 2.417581 2.906492 14 C 3.917829 4.080998 6.375503 2.818227 5.020751 15 C 1.747025 4.142323 7.832112 3.016324 4.302198 16 C 5.222229 1.350359 3.589072 3.734571 3.464957 17 C 6.249093 3.613366 3.610208 2.745100 3.649794 18 C 2.535378 6.254054 9.968217 4.388150 5.656203 19 C 6.530110 2.332573 2.343213 4.864590 4.502658 20 C 7.395733 4.108258 2.353425 4.133856 4.647239 21 C 5.939470 3.806558 6.069519 4.199985 1.340835 22 C 1.710515 6.002070 10.143410 5.125106 5.860018 23 C 7.489786 3.587972 1.339272 4.990783 4.982160 24 C 3.975909 7.634870 11.128083 5.188981 6.619905 25 C 7.055633 5.362884 6.576551 4.014010 2.087965 26 C 4.698510 8.709066 12.423502 6.536742 7.700578 27 C 4.972799 8.080892 11.081297 4.940163 6.762456 28 C 6.072993 9.988247 13.529880 7.465509 8.732892 29 C 6.289768 9.443620 12.303043 6.109455 7.914553 30 C 6.761451 10.323319 13.480010 7.285800 8.832902 31 C 8.185782 11.714741 14.740415 8.513045 10.075051 32 H 2.767354 2.330125 6.071436 3.302950 4.099165 33 H 3.259171 3.891358 7.434653 2.590901 2.072425 34 H 3.393805 2.307413 6.345003 3.353573 2.058697 35 H 4.382718 4.941353 6.929143 2.531639 5.190598 36 H 4.786386 3.889038 5.438898 3.106070 5.164698 37 H 3.829459 4.586894 7.060186 3.847147 5.932797 38 H 5.193312 4.597694 6.379848 0.976566 2.439096 39 H 6.457761 4.491111 4.495514 2.324046 3.846956 40 H 6.933420 2.569971 2.608191 5.837224 5.205951 41 H 8.351462 5.192148 2.596884 4.754372 5.442437 42 H 5.845074 3.433432 6.097836 4.874724 2.130494 43 H 2.445364 6.812375 11.102849 6.169531 6.683941 44 H 7.990091 6.363829 7.067364 4.607840 3.129200 45 H 4.429052 8.668356 12.652911 7.016159 7.901110 46 H 4.904637 7.477024 10.168070 4.044057 6.158977 47 H 6.771537 10.836644 14.517459 8.493774 9.611563 48 H 7.113904 9.932513 12.430963 6.283656 8.258750 6 7 8 9 10 6 N 0.000000 7 N 5.093526 0.000000 8 N 6.964977 2.252696 0.000000 9 N 7.608518 10.731181 12.731738 0.000000 10 C 3.230831 2.969178 4.488003 10.390367 0.000000 11 C 2.494415 4.447411 5.929782 10.046086 1.559951 12 C 3.586940 2.425691 3.605241 10.451354 1.545800 13 C 4.669367 3.409357 4.386120 11.829482 1.533406 14 C 3.018762 5.376486 7.009871 10.085500 2.550037 15 C 1.298392 4.884406 6.488543 8.867630 2.553567 16 C 5.519493 4.295946 4.659784 12.928738 2.574581 17 C 5.495349 3.689002 4.700552 12.221057 2.546863 18 C 1.376529 5.987997 7.756083 6.861727 4.435747 19 C 6.848958 5.214975 5.202575 14.223803 3.864203 20 C 6.830070 4.713900 5.236735 13.572982 3.841964 21 C 6.059098 2.196953 1.323571 12.313846 3.594821 22 C 2.313956 6.459957 7.932479 7.769753 4.805013 23 C 7.391138 5.364097 5.450260 14.493698 4.329297 24 C 2.453197 6.714616 8.615665 5.392295 5.549442 25 C 6.402980 1.322769 1.352565 11.777765 4.116794 26 C 3.743545 7.843937 9.629518 4.830628 6.819662 27 C 2.828233 6.591404 8.674669 4.831245 5.636101 28 C 4.877459 8.717851 10.572010 3.509213 7.924389 29 C 4.213329 7.605235 9.706509 3.509482 6.927506 30 C 5.069921 8.615059 10.611660 2.590980 7.975982 31 C 6.464218 9.753280 11.757053 1.162659 9.295181 32 H 3.327773 4.959248 6.082550 10.933730 2.142270 33 H 2.972932 2.730924 4.162129 9.479892 2.159789 34 H 4.067525 3.300840 3.916568 11.131402 2.193584 35 H 2.788836 5.287304 7.161558 9.302558 2.828770 36 H 4.057126 5.499133 6.959136 11.051072 2.764467 37 H 3.250589 6.381102 7.969263 10.119915 3.498861 38 H 3.788697 1.921182 4.050943 9.738536 1.932031 39 H 5.268542 3.538228 4.939747 11.520030 2.709102 40 H 7.580952 6.051505 5.757670 15.062944 4.726879 41 H 7.571710 5.289683 5.822834 13.981961 4.712020 42 H 6.410179 3.226026 2.152633 12.918182 4.004051 43 H 3.358003 7.318831 8.674674 7.741328 5.824184 44 H 7.105748 2.102383 2.149514 11.943430 4.950603 45 H 4.108441 8.208589 9.829382 5.631448 7.095616 46 H 2.446331 5.907534 8.069308 5.650480 4.877447 47 H 5.844272 9.638233 11.411352 3.492060 8.893964 48 H 4.841984 7.789042 9.953504 3.492752 7.268712 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901735 3.066681 0.000000 15 C 1.504671 2.906095 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813615 4.486532 17 C 3.570322 3.635425 1.396258 3.628592 4.915796 18 C 3.672370 4.449741 5.905517 4.275579 2.218702 19 C 4.435458 4.400198 2.450309 4.832911 5.824537 20 C 4.744224 4.800176 2.441079 4.681955 6.168686 21 C 4.896072 2.530906 3.609252 6.110982 5.431318 22 C 3.910869 4.571905 6.187054 4.756874 2.436332 23 C 5.069544 5.082687 2.795985 5.174684 6.526000 24 C 4.938420 5.578805 7.044897 5.325995 3.582464 25 C 5.634046 3.474952 4.213436 6.560415 6.142879 26 C 6.168991 6.680543 8.326502 6.619048 4.728366 27 C 5.218580 5.877681 7.077782 5.347060 4.120561 28 C 7.360383 7.819760 9.434158 7.689208 5.975579 29 C 6.580941 7.143415 8.347613 6.620795 5.505694 30 C 7.542187 8.027186 9.448585 7.694567 6.305292 31 C 8.916340 9.352479 10.749064 8.998908 7.715451 32 H 1.094343 2.812471 2.633325 2.149632 2.107390 33 H 2.798789 1.093064 3.463434 4.149375 2.579341 34 H 2.762724 1.089948 2.829994 4.230683 3.124382 35 H 2.165248 4.184884 3.537963 1.091002 2.743760 36 H 2.170609 4.234977 2.692158 1.092994 3.440907 37 H 2.162975 4.699319 4.008227 1.093024 2.718730 38 H 3.220037 2.409645 2.727075 3.781444 3.745968 39 H 3.761868 3.869268 2.130343 3.645685 4.943533 40 H 5.145141 5.084881 3.426299 5.607614 6.464634 41 H 5.628967 5.707774 3.426356 5.390951 7.026906 42 H 5.086318 2.870353 3.919104 6.387111 5.615765 43 H 4.944826 5.449424 7.188715 5.797009 3.496176 44 H 6.481073 4.457951 5.010553 7.275152 6.979254 45 H 6.356977 6.822685 8.582450 6.942789 4.859619 46 H 4.565035 5.317318 6.248058 4.563366 3.713114 47 H 8.300169 8.702788 10.410588 8.673584 6.872191 48 H 7.043782 7.601312 8.608235 6.936099 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640084 6.814342 0.000000 19 C 1.384615 2.782718 7.998666 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744980 4.286239 6.826289 4.501576 4.967780 22 C 6.654362 7.289137 1.372954 8.007442 8.555814 23 C 2.367543 2.385241 8.645043 1.386527 1.385664 24 C 7.917034 7.797102 1.469654 9.266943 9.165016 25 C 4.877267 4.314791 7.252523 5.542622 5.040536 26 C 9.117322 9.143926 2.509723 10.483679 10.510544 27 C 8.133401 7.594767 2.481072 9.430590 8.962077 28 C 10.316495 10.141559 3.778462 11.674492 11.520285 29 C 9.454420 8.763526 3.760529 10.734635 10.120417 30 C 10.473086 9.976419 4.270775 11.793953 11.348629 31 C 11.819646 11.195303 5.699077 13.125812 12.557441 32 H 2.736675 3.856074 4.305599 3.967525 4.822787 33 H 4.135605 4.487382 3.628618 5.466149 5.742830 34 H 2.891524 4.123831 4.787073 4.167587 5.117538 35 H 4.548220 3.839408 4.089522 5.566472 4.988524 36 H 3.347282 3.002398 5.342222 4.128840 3.842417 37 H 4.527544 4.630487 4.294489 5.489173 5.574009 38 H 4.015340 2.893807 4.928733 5.069052 4.213439 39 H 3.351904 1.084164 6.606273 3.866821 2.148143 40 H 2.152417 3.866103 8.650485 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400446 1.084121 42 H 3.676436 4.781575 7.099531 4.361391 5.342852 43 H 7.572925 8.328521 2.219766 8.915306 9.581922 44 H 5.763141 4.862630 7.956966 6.323492 5.493189 45 H 9.229519 9.525907 2.744184 10.600633 10.868650 46 H 7.383923 6.649318 2.668701 8.633488 8.001673 47 H 11.240644 11.165004 4.653936 12.608537 12.543503 48 H 9.803683 8.856490 4.628107 11.027609 10.178083 21 22 23 24 25 21 C 0.000000 22 C 6.865967 0.000000 23 C 5.039459 8.844953 0.000000 24 C 7.829008 2.537099 9.800632 0.000000 25 C 2.089243 7.654415 5.589853 7.956742 0.000000 26 C 8.833084 3.023294 11.093471 1.402923 9.031417 27 C 8.045848 3.775602 9.771829 1.402355 7.827433 28 C 9.883732 4.406698 12.200163 2.424385 9.869845 29 C 9.184180 4.956927 11.006460 2.425259 8.776408 30 C 10.047727 5.215311 12.165930 2.801316 9.757674 31 C 11.279658 6.619985 13.437219 4.229636 10.841269 32 H 4.931866 4.210357 4.841042 5.685565 6.023746 33 H 3.201144 3.814248 6.125417 4.662363 3.870492 34 H 2.644258 4.596322 5.107550 6.056713 4.134341 35 H 6.394955 4.866512 5.723457 4.890034 6.515559 36 H 6.130147 5.780541 4.312254 6.390231 6.560702 37 H 6.992252 4.638552 5.929341 5.349386 7.579654 38 H 3.676305 5.656469 5.115917 5.626762 3.139003 39 H 4.673874 7.271884 3.372240 7.419847 4.259037 40 H 5.013017 8.508881 2.162160 9.982411 6.291572 41 H 5.752837 9.428319 2.144633 9.837038 5.505673 42 H 1.081205 6.933261 5.137436 8.216942 3.149026 43 H 7.602628 1.080619 9.816345 2.947142 8.460827 44 H 3.135009 8.473708 6.176468 8.520959 1.081465 45 H 8.945413 2.725231 11.329840 2.165019 9.368931 46 H 7.481246 4.041488 8.876020 2.146418 7.163554 47 H 10.712479 5.065774 13.185260 3.407462 10.756792 48 H 9.543822 5.899328 11.167078 3.408624 8.917906 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074132 7.515917 8.388942 33 H 5.702748 5.023949 6.817066 6.258321 7.061777 34 H 7.053647 6.554396 8.282866 7.860868 8.644904 35 H 6.244511 4.653907 7.180335 5.843021 7.012790 36 H 7.699227 6.337758 8.754299 7.578867 8.706203 37 H 6.537069 5.503343 7.625875 6.756733 7.725895 38 H 6.923140 5.325969 7.787056 6.401838 7.563878 39 H 8.796044 7.039234 9.685845 8.115615 9.387404 40 H 11.140789 10.253487 12.380322 11.584978 12.589008 41 H 11.208838 9.502357 12.145383 10.582902 11.865028 42 H 9.154328 8.590583 10.284728 9.784666 10.576925 43 H 2.914559 4.322616 4.251001 5.322139 5.296576 44 H 9.593326 8.244707 10.320353 9.074235 10.085566 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382024 3.255960 0.000000 34 H 10.009065 2.600695 1.779371 0.000000 35 H 8.253042 3.058782 4.262093 4.741862 0.000000 36 H 9.983797 2.497251 4.715037 4.522363 1.776205 37 H 9.032194 2.474152 4.856141 4.871244 1.774242 38 H 8.734621 4.031691 2.595468 3.460912 3.485378 39 H 10.537642 4.316167 4.524805 4.583233 3.536803 40 H 13.947537 4.492455 6.144166 4.647957 6.436769 41 H 13.010798 5.802727 6.595949 6.117769 5.550454 42 H 11.854726 4.892615 3.584330 2.543418 6.828021 43 H 6.630578 5.142605 4.653963 5.377110 5.922956 44 H 11.073348 6.955243 4.764856 5.186555 7.110679 45 H 4.579426 6.841236 5.857508 7.035034 6.727614 46 H 4.595302 5.568495 4.590155 6.084971 3.764392 47 H 2.674648 8.952500 7.679113 9.101281 8.210237 48 H 2.674653 8.044135 6.782572 8.410866 6.042554 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982828 4.816679 0.000000 39 H 3.161977 4.703489 2.407630 0.000000 40 H 4.931720 6.133620 6.047651 4.950171 0.000000 41 H 4.514282 6.281911 4.762547 2.499037 4.299195 42 H 6.394122 7.165868 4.506811 5.344458 4.652653 43 H 6.815840 5.598876 6.651069 8.332546 9.348733 44 H 7.244158 8.325832 3.662558 4.640790 7.107312 45 H 8.026554 6.781288 7.418340 9.290124 11.169110 46 H 5.484967 4.852726 4.466852 6.038852 9.507879 47 H 9.749723 8.557208 8.798570 10.735908 13.276561 48 H 7.810236 7.145114 6.522450 8.103597 11.935208 41 42 43 44 45 41 H 0.000000 42 H 6.217617 0.000000 43 H 10.473558 7.597280 0.000000 44 H 5.767594 4.166306 9.282416 0.000000 45 H 11.639670 9.144838 2.246485 10.012264 0.000000 46 H 8.494063 8.085740 4.795916 7.557583 4.296970 47 H 13.190955 11.066830 4.697753 11.212822 2.451857 48 H 10.535539 10.230434 6.345084 9.101763 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760239 0.0623323 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4213355047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2236. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3317 2989. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2413 759. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 4 cycles NFock= 4 Conv=0.80D-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 0.000000448 -0.000002902 -0.000001945 2 9 0.000000297 -0.000002227 -0.000000731 3 9 -0.000000127 0.000001158 -0.000000180 4 8 -0.000000191 0.000001338 0.000000562 5 7 0.000000041 -0.000001077 0.000002683 6 7 0.000000097 -0.000000168 -0.000001250 7 7 -0.000000282 0.000000286 0.000003494 8 7 -0.000000117 -0.000001048 0.000004760 9 7 -0.000000281 0.000002485 -0.000000041 10 6 0.000000008 0.000000031 0.000000083 11 6 0.000000138 -0.000000369 -0.000001525 12 6 0.000000077 -0.000001272 0.000001215 13 6 -0.000000043 0.000000323 -0.000000009 14 6 0.000000039 0.000000991 -0.000002645 15 6 0.000000223 -0.000000978 -0.000001538 16 6 0.000000112 -0.000000829 -0.000000309 17 6 -0.000000248 0.000001764 0.000000299 18 6 0.000000190 -0.000001048 -0.000001374 19 6 0.000000114 -0.000000564 -0.000000431 20 6 -0.000000270 0.000002066 0.000000270 21 6 0.000000000 -0.000001821 0.000003540 22 6 0.000000412 -0.000002551 -0.000001721 23 6 -0.000000095 0.000000903 -0.000000164 24 6 0.000000092 -0.000000325 -0.000001055 25 6 -0.000000336 0.000000152 0.000004800 26 6 0.000000217 -0.000001128 -0.000001180 27 6 -0.000000112 0.000001246 -0.000000722 28 6 0.000000099 -0.000000428 -0.000000892 29 6 -0.000000219 0.000001965 -0.000000434 30 6 -0.000000085 0.000001142 -0.000000542 31 6 -0.000000227 0.000001862 -0.000000245 32 1 0.000000272 -0.000001280 -0.000001987 33 1 0.000000088 -0.000001401 0.000001335 34 1 0.000000235 -0.000002381 0.000000811 35 1 -0.000000093 0.000001925 -0.000002260 36 1 -0.000000015 0.000001432 -0.000002689 37 1 0.000000140 0.000000678 -0.000003800 38 1 -0.000000273 0.000001400 0.000001686 39 1 -0.000000350 0.000002667 0.000000611 40 1 0.000000214 -0.000001483 -0.000000749 41 1 -0.000000410 0.000003195 0.000000511 42 1 0.000000150 -0.000002919 0.000003193 43 1 0.000000521 -0.000003462 -0.000001842 44 1 -0.000000448 0.000001005 0.000005641 45 1 0.000000377 -0.000002327 -0.000001482 46 1 -0.000000187 0.000001867 -0.000000611 47 1 0.000000180 -0.000001058 -0.000000998 48 1 -0.000000375 0.000003167 -0.000000140 ------------------------------------------------------------------- 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 0.000000073 RMS 0.000000012 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= -3.18D-12 DEPred=-4.99D-12 R= 6.38D-01 Trust test= 6.38D-01 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.00872576D-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= 3.16102669D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 -0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 -0.00000 0.00000 0.00000 0.00000 2.65393 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 -0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 -0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 -0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 -0.00000 0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 0.00000 -0.00000 -0.00000 2.61654 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 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61853 -0.00000 0.00000 -0.00000 -0.00000 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 0.00000 0.00000 0.00000 0.00000 2.64785 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69914 -0.00000 0.00000 -0.00000 -0.00000 2.69913 A1 1.56373 -0.00000 0.00000 0.00000 0.00000 1.56373 A2 1.86931 -0.00000 0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A4 1.91096 -0.00000 0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 0.00000 0.00000 0.00000 0.00000 2.27378 A6 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 0.00000 0.00000 0.00000 0.00000 1.79351 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 1.90864 0.00000 0.00000 0.00000 0.00000 1.90864 A14 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A15 1.94170 -0.00000 0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 -0.00000 0.00000 0.00000 0.00000 1.96967 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92038 0.00000 0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89321 -0.00000 0.00000 0.00000 0.00000 1.89321 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89622 -0.00000 0.00000 -0.00000 -0.00000 1.89622 A25 1.94583 0.00000 0.00000 -0.00000 -0.00000 1.94583 A26 1.90580 0.00000 0.00000 -0.00000 -0.00000 1.90580 A27 2.14683 0.00000 0.00000 0.00000 0.00000 2.14683 A28 2.10647 -0.00000 0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 0.00000 0.00000 0.00000 0.00000 2.02988 A30 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 -0.00000 0.00000 -0.00000 -0.00000 1.92005 A33 1.89954 0.00000 0.00000 -0.00000 -0.00000 1.89954 A34 1.89642 0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10891 -0.00000 0.00000 -0.00000 -0.00000 2.10891 A38 2.19141 0.00000 0.00000 0.00000 0.00000 2.19141 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 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 2.05652 -0.00000 0.00000 -0.00000 -0.00000 2.05652 A44 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A45 2.00047 -0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A47 2.20524 -0.00000 0.00000 0.00000 0.00000 2.20524 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A50 2.12402 -0.00000 0.00000 -0.00000 -0.00000 2.12402 A51 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 A52 2.12154 0.00000 0.00000 0.00000 0.00000 2.12154 A53 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A54 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A55 2.14389 0.00000 0.00000 0.00000 0.00000 2.14389 A56 2.21243 0.00000 0.00000 -0.00000 -0.00000 2.21243 A57 1.92232 0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A59 2.25462 0.00000 0.00000 0.00000 0.00000 2.25462 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A62 2.12941 0.00000 0.00000 0.00000 0.00000 2.12941 A63 2.12514 0.00000 0.00000 0.00000 0.00000 2.12514 A64 2.08552 -0.00000 0.00000 -0.00000 -0.00000 2.08552 A65 2.07252 -0.00000 0.00000 0.00000 0.00000 2.07252 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15824 -0.00000 0.00000 0.00000 0.00000 2.15824 A69 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A70 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A71 2.07160 -0.00000 0.00000 -0.00000 -0.00000 2.07160 A72 2.11038 -0.00000 0.00000 0.00000 0.00000 2.11038 A73 2.07364 -0.00000 0.00000 -0.00000 -0.00000 2.07364 A74 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A75 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A76 2.09886 -0.00000 0.00000 -0.00000 -0.00000 2.09886 A77 2.09329 0.00000 0.00000 0.00000 0.00000 2.09329 A78 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A79 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A81 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A82 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A83 2.09588 0.00000 0.00000 0.00000 0.00000 2.09588 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D2 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D3 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D5 -2.81044 0.00000 0.00000 0.00000 0.00000 -2.81044 D6 -0.73040 -0.00000 0.00000 -0.00000 -0.00000 -0.73040 D7 1.39089 -0.00000 0.00000 0.00000 0.00000 1.39089 D8 3.10531 0.00000 0.00000 0.00000 0.00000 3.10532 D9 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D10 -0.98487 0.00000 0.00000 0.00000 0.00000 -0.98487 D11 1.10143 0.00000 0.00000 0.00000 0.00000 1.10143 D12 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12233 D13 2.11174 0.00000 0.00000 0.00000 0.00000 2.11175 D14 -2.08515 0.00000 0.00000 0.00000 0.00000 -2.08514 D15 -0.02572 0.00000 0.00000 0.00000 0.00000 -0.02572 D16 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00529 D17 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D18 -3.10565 -0.00000 0.00000 -0.00000 -0.00000 -3.10565 D19 0.04334 -0.00000 0.00000 -0.00000 -0.00000 0.04334 D20 -0.00805 -0.00000 0.00000 -0.00000 -0.00000 -0.00805 D21 -3.12406 -0.00000 0.00000 -0.00000 -0.00000 -3.12406 D22 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D23 -3.13749 0.00000 0.00000 0.00000 0.00000 -3.13749 D24 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D25 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D26 0.00782 0.00000 0.00000 -0.00000 -0.00000 0.00782 D27 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D28 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D30 -0.92382 0.00000 0.00000 0.00000 0.00000 -0.92382 D31 1.24464 0.00000 0.00000 0.00000 0.00000 1.24464 D32 -2.99030 0.00000 0.00000 0.00000 0.00000 -2.99029 D33 -2.99436 0.00000 0.00000 0.00000 0.00000 -2.99435 D34 -0.82589 0.00000 0.00000 0.00000 0.00000 -0.82589 D35 1.22236 0.00000 0.00000 0.00000 0.00000 1.22236 D36 1.17278 0.00000 0.00000 0.00000 0.00000 1.17279 D37 -2.94194 0.00000 0.00000 0.00000 0.00000 -2.94194 D38 -0.89369 0.00000 0.00000 0.00000 0.00000 -0.89369 D39 1.16673 -0.00000 0.00000 -0.00000 -0.00000 1.16673 D40 -0.91777 0.00000 0.00000 -0.00000 -0.00000 -0.91777 D41 -3.01880 0.00000 0.00000 -0.00000 -0.00000 -3.01880 D42 -3.06523 -0.00000 0.00000 -0.00000 -0.00000 -3.06523 D43 1.13345 -0.00000 0.00000 -0.00000 -0.00000 1.13345 D44 -0.96757 -0.00000 0.00000 -0.00000 -0.00000 -0.96757 D45 -0.95882 -0.00000 0.00000 -0.00000 -0.00000 -0.95882 D46 -3.04332 0.00000 0.00000 -0.00000 -0.00000 -3.04332 D47 1.13884 0.00000 0.00000 -0.00000 -0.00000 1.13883 D48 -3.09552 0.00000 0.00000 0.00000 0.00000 -3.09552 D49 0.05007 0.00000 0.00000 -0.00000 -0.00000 0.05007 D50 1.12704 0.00000 0.00000 0.00000 0.00000 1.12704 D51 -2.01055 0.00000 0.00000 -0.00000 -0.00000 -2.01055 D52 -0.98595 -0.00000 0.00000 0.00000 0.00000 -0.98595 D53 2.15964 -0.00000 0.00000 -0.00000 -0.00000 2.15964 D54 1.12689 -0.00000 0.00000 0.00000 0.00000 1.12689 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06443 -0.00000 0.00000 0.00000 0.00000 -3.06442 D57 -1.06918 0.00000 0.00000 0.00000 0.00000 -1.06918 D58 3.11144 0.00000 0.00000 0.00000 0.00000 3.11144 D59 1.02268 0.00000 0.00000 0.00000 0.00000 1.02269 D60 -3.11721 0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06342 0.00000 0.00000 0.00000 0.00000 1.06342 D62 -1.02534 0.00000 0.00000 0.00000 0.00000 -1.02534 D63 1.91815 0.00000 0.00000 0.00001 0.00001 1.91816 D64 -1.25074 0.00000 0.00000 0.00001 0.00001 -1.25073 D65 -2.18492 0.00000 0.00000 0.00001 0.00001 -2.18491 D66 0.92937 0.00000 0.00000 0.00001 0.00001 0.92938 D67 -0.11976 0.00000 0.00000 0.00001 0.00001 -0.11975 D68 2.99453 0.00000 0.00000 0.00001 0.00001 2.99454 D69 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D70 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 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 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D74 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 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 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 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 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D86 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D87 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D88 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D89 -3.11786 -0.00000 0.00000 -0.00000 -0.00000 -3.11786 D90 0.02399 -0.00000 0.00000 0.00000 0.00000 0.02399 D91 0.02267 -0.00000 0.00000 0.00000 0.00000 0.02267 D92 -3.11866 0.00000 0.00000 0.00000 0.00000 -3.11866 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 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 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 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D101 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14105 D102 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.13970 -0.00000 0.00000 0.00000 0.00000 -3.13970 D105 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D106 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D107 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D108 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D109 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D111 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D112 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D113 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D114 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D115 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 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=-7.486118D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701779 2.561316 2 9 0 -3.564247 -1.135654 1.728426 3 9 0 -6.998803 -1.092803 -1.443556 4 8 0 -0.864750 0.296272 -1.249961 5 7 0 -2.135514 2.031954 0.742234 6 7 0 1.550923 -1.020045 0.227145 7 7 0 -1.833457 2.739977 -0.366258 8 7 0 -3.515239 3.729885 0.759055 9 7 0 8.659188 0.911982 -1.677953 10 6 0 -1.554880 -0.207057 -0.135186 11 6 0 -0.884130 -1.560265 0.255159 12 6 0 -1.433968 0.798780 1.032362 13 6 0 -3.029925 -0.450651 -0.476126 14 6 0 -0.801609 -2.504710 -0.945163 15 6 0 0.479665 -1.381927 0.865320 16 6 0 -3.962320 -0.898757 0.460007 17 6 0 -3.507817 -0.232457 -1.769783 18 6 0 2.650895 -0.965761 1.052945 19 6 0 -5.297009 -1.122078 0.166937 20 6 0 -4.838944 -0.442698 -2.115107 21 6 0 -3.139746 2.632609 1.396887 22 6 0 2.402110 -1.304624 2.359957 23 6 0 -5.712465 -0.884499 -1.134374 24 6 0 3.947694 -0.566701 0.488190 25 6 0 -2.690730 3.745943 -0.313027 26 6 0 5.110919 -0.519184 1.271034 27 6 0 4.033279 -0.222364 -0.868537 28 6 0 6.322942 -0.139947 0.719960 29 6 0 5.240446 0.158397 -1.431421 30 6 0 6.394706 0.201821 -0.638256 31 6 0 7.643017 0.593326 -1.211441 32 1 0 -1.525467 -2.012167 1.018086 33 1 0 -0.376777 1.029774 1.186559 34 1 0 -1.850127 0.392417 1.954136 35 1 0 -0.146596 -2.087142 -1.711244 36 1 0 -1.792582 -2.665236 -1.377413 37 1 0 -0.401455 -3.472659 -0.632668 38 1 0 -1.066349 1.250164 -1.305906 39 1 0 -2.801649 0.105022 -2.520015 40 1 0 -5.984065 -1.468834 0.929536 41 1 0 -5.197503 -0.270199 -3.123570 42 1 0 -3.552454 2.246646 2.318684 43 1 0 3.084733 -1.344371 3.196727 44 1 0 -2.712098 4.513924 -1.074155 45 1 0 5.076428 -0.781593 2.323153 46 1 0 3.134878 -0.257815 -1.474214 47 1 0 7.216266 -0.107083 1.334350 48 1 0 5.295615 0.422984 -2.482054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430784 0.000000 3 F 8.744292 4.675412 0.000000 4 O 4.596445 4.267140 6.292346 0.000000 5 N 5.057599 3.612145 6.180078 2.931941 0.000000 6 N 2.560016 5.332183 8.711737 3.122501 4.813506 7 N 5.914143 4.733271 6.521624 2.773268 1.349552 8 N 7.137805 4.961406 6.343897 4.780265 2.187897 9 N 9.346089 12.853349 15.787551 9.553411 11.119228 10 C 3.849729 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835002 12 C 3.655503 2.960511 6.377746 2.405311 1.448123 13 C 5.008345 2.369553 4.135248 2.417581 2.906493 14 C 3.917825 4.081000 6.375507 2.818225 5.020751 15 C 1.747025 4.142321 7.832112 3.016326 4.302197 16 C 5.222229 1.350359 3.589072 3.734572 3.464959 17 C 6.249095 3.613366 3.610208 2.745099 3.649795 18 C 2.535378 6.254049 9.968216 4.388151 5.656196 19 C 6.530109 2.332573 2.343213 4.864590 4.502659 20 C 7.395734 4.108258 2.353425 4.133856 4.647240 21 C 5.939476 3.806563 6.069525 4.199986 1.340835 22 C 1.710515 6.002066 10.143409 5.125110 5.860018 23 C 7.489786 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634864 11.128083 5.188980 6.619892 25 C 7.055641 5.362887 6.576554 4.014010 2.087965 26 C 4.698510 8.709061 12.423502 6.536743 7.700567 27 C 4.972799 8.080885 11.081297 4.940157 6.762436 28 C 6.072993 9.988241 13.529880 7.465507 8.732877 29 C 6.289768 9.443612 12.303043 6.109448 7.914530 30 C 6.761451 10.323311 13.480009 7.285795 8.832881 31 C 8.185782 11.714733 14.740414 8.513039 10.075027 32 H 2.767353 2.330125 6.071435 3.302950 4.099167 33 H 3.259180 3.891358 7.434653 2.590902 2.072425 34 H 3.393811 2.307413 6.345003 3.353574 2.058697 35 H 4.382714 4.941356 6.929149 2.531638 5.190598 36 H 4.786383 3.889043 5.438902 3.106067 5.164698 37 H 3.829452 4.586895 7.060188 3.847146 5.932797 38 H 5.193319 4.597694 6.379848 0.976566 2.439096 39 H 6.457764 4.491111 4.495514 2.324046 3.846956 40 H 6.933417 2.569971 2.608191 5.837224 5.205952 41 H 8.351463 5.192149 2.596884 4.754372 5.442438 42 H 5.845079 3.433438 6.097844 4.874725 2.130494 43 H 2.445364 6.812372 11.102847 6.169536 6.683943 44 H 7.990099 6.363831 7.067367 4.607839 3.129200 45 H 4.429053 8.668352 12.652911 7.016162 7.901105 46 H 4.904637 7.477017 10.168070 4.044049 6.158955 47 H 6.771538 10.836638 14.517458 8.493773 9.611549 48 H 7.113904 9.932505 12.430962 6.283646 8.258723 6 7 8 9 10 6 N 0.000000 7 N 5.093517 0.000000 8 N 6.964967 2.252696 0.000000 9 N 7.608518 10.731155 12.731703 0.000000 10 C 3.230828 2.969177 4.488005 10.390359 0.000000 11 C 2.494415 4.447411 5.929784 10.046086 1.559951 12 C 3.586931 2.425691 3.605241 10.451336 1.545800 13 C 4.669365 3.409357 4.386124 11.829476 1.533406 14 C 3.018766 5.376485 7.009874 10.085507 2.550037 15 C 1.298392 4.884405 6.488542 8.867630 2.553567 16 C 5.519491 4.295947 4.659790 12.928731 2.574581 17 C 5.495350 3.689001 4.700557 12.221054 2.546864 18 C 1.376529 5.987992 7.756074 6.861727 4.435745 19 C 6.848957 5.214975 5.202582 14.223799 3.864204 20 C 6.830071 4.713899 5.236741 13.572981 3.841964 21 C 6.059089 2.196953 1.323571 12.313815 3.594823 22 C 2.313956 6.459959 7.932477 7.769754 4.805015 23 C 7.391137 5.364096 5.450267 14.493696 4.329297 24 C 2.453197 6.714604 8.615648 5.392295 5.549438 25 C 6.402972 1.322769 1.352565 11.777733 4.116794 26 C 3.743546 7.843928 9.629502 4.830628 6.819659 27 C 2.828233 6.591383 8.674644 4.831245 5.636094 28 C 4.877459 8.717837 10.571989 3.509213 7.924384 29 C 4.213329 7.605210 9.706479 3.509482 6.927499 30 C 5.069921 8.615038 10.611632 2.590980 7.975975 31 C 6.464217 9.753256 11.757021 1.162659 9.295174 32 H 3.327773 4.959248 6.082553 10.933730 2.142270 33 H 2.972921 2.730925 4.162128 9.479871 2.159789 34 H 4.067517 3.300840 3.916569 11.131384 2.193584 35 H 2.788839 5.287302 7.161560 9.302563 2.828770 36 H 4.057128 5.499131 6.959140 11.051077 2.764466 37 H 3.250596 6.381101 7.969265 10.119928 3.498861 38 H 3.788694 1.921181 4.050944 9.738524 1.932031 39 H 5.268543 3.538227 4.939751 11.520028 2.709102 40 H 7.580950 6.051505 5.757677 15.062939 4.726879 41 H 7.571712 5.289682 5.822840 13.981962 4.712020 42 H 6.410169 3.226026 2.152633 12.918151 4.004053 43 H 3.358003 7.318836 8.674673 7.741329 5.824186 44 H 7.105740 2.102383 2.149514 11.943395 4.950604 45 H 4.108441 8.208586 9.829373 5.631448 7.095616 46 H 2.446330 5.907510 8.069282 5.650480 4.877439 47 H 5.844272 9.638221 11.411332 3.492060 8.893961 48 H 4.841984 7.789013 9.953469 3.492752 7.268702 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901734 3.066683 0.000000 15 C 1.504672 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813618 4.486531 17 C 3.570322 3.635425 1.396258 3.628594 4.915797 18 C 3.672370 4.449735 5.905516 4.275581 2.218702 19 C 4.435459 4.400198 2.450309 4.832914 5.824536 20 C 4.744225 4.800176 2.441080 4.681958 6.168686 21 C 4.896073 2.530906 3.609256 6.110985 5.431316 22 C 3.910869 4.571905 6.187055 4.756873 2.436331 23 C 5.069544 5.082687 2.795985 5.174688 6.526000 24 C 4.938420 5.578795 7.044895 5.325999 3.582464 25 C 5.634047 3.474952 4.213438 6.560415 6.142879 26 C 6.168992 6.680534 8.326500 6.619050 4.728366 27 C 5.218580 5.877665 7.077778 5.347066 4.120561 28 C 7.360383 7.819748 9.434155 7.689212 5.975579 29 C 6.580940 7.143397 8.347608 6.620801 5.505693 30 C 7.542187 8.027170 9.448580 7.694573 6.305292 31 C 8.916339 9.352461 10.749059 8.998914 7.715451 32 H 1.094343 2.812472 2.633324 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149374 2.579339 34 H 2.762724 1.089948 2.829994 4.230683 3.124380 35 H 2.165248 4.184883 3.537966 1.091002 2.743760 36 H 2.170609 4.234977 2.692159 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781442 3.745969 39 H 3.761868 3.869268 2.130343 3.645685 4.943535 40 H 5.145141 5.084882 3.426299 5.607618 6.464632 41 H 5.628967 5.707774 3.426356 5.390954 7.026907 42 H 5.086321 2.870353 3.919109 6.387115 5.615763 43 H 4.944826 5.449425 7.188716 5.797008 3.496176 44 H 6.481073 4.457951 5.010554 7.275151 6.979253 45 H 6.356978 6.822681 8.582450 6.942791 4.859620 46 H 4.565034 5.317300 6.248053 4.563373 3.713113 47 H 8.300169 8.702777 10.410586 8.673587 6.872191 48 H 7.043782 7.601292 8.608229 6.936106 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640081 6.814343 0.000000 19 C 1.384615 2.782718 7.998664 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744985 4.286243 6.826280 4.501581 4.967785 22 C 6.654360 7.289138 1.372954 8.007440 8.555815 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917030 7.797102 1.469654 9.266940 9.165017 25 C 4.877270 4.314793 7.252517 5.542625 5.040539 26 C 9.117318 9.143926 2.509723 10.483677 10.510545 27 C 8.133396 7.594766 2.481071 9.430586 8.962076 28 C 10.316491 10.141558 3.778462 11.674489 11.520285 29 C 9.454415 8.763524 3.760529 10.734632 10.120416 30 C 10.473081 9.976417 4.270775 11.793949 11.348629 31 C 11.819640 11.195301 5.699077 13.125807 12.557440 32 H 2.736674 3.856072 4.305599 3.967523 4.822785 33 H 4.135605 4.487382 3.628610 5.466149 5.742831 34 H 2.891524 4.123831 4.787066 4.167586 5.117537 35 H 4.548224 3.839412 4.089523 5.566477 4.988529 36 H 3.347286 3.002399 5.342223 4.128845 3.842419 37 H 4.527545 4.630488 4.294493 5.489175 5.574010 38 H 4.015340 2.893806 4.928732 5.069052 4.213439 39 H 3.351904 1.084164 6.606275 3.866821 2.148143 40 H 2.152417 3.866103 8.650482 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676443 4.781581 7.099521 4.361398 5.342858 43 H 7.572923 8.328523 2.219766 8.915304 9.581923 44 H 5.763143 4.862632 7.956959 6.323495 5.493192 45 H 9.229517 9.525908 2.744185 10.600631 10.868652 46 H 7.383918 6.649316 2.668700 8.633485 8.001673 47 H 11.240641 11.165004 4.653937 12.608534 12.543503 48 H 9.803677 8.856486 4.628107 11.027604 10.178081 21 22 23 24 25 21 C 0.000000 22 C 6.865965 0.000000 23 C 5.039465 8.844952 0.000000 24 C 7.828993 2.537099 9.800631 0.000000 25 C 2.089243 7.654416 5.589856 7.956728 0.000000 26 C 8.833069 3.023295 11.093470 1.402923 9.031405 27 C 8.045825 3.775602 9.771827 1.402355 7.827410 28 C 9.883712 4.406698 12.200161 2.424385 9.869827 29 C 9.184153 4.956927 11.006458 2.425259 8.776379 30 C 10.047702 5.215311 12.165928 2.801316 9.757649 31 C 11.279629 6.619985 13.437217 4.229636 10.841239 32 H 4.931869 4.210356 4.841040 5.685565 6.023747 33 H 3.201143 3.814249 6.125417 4.662349 3.870492 34 H 2.644258 4.596321 5.107550 6.056702 4.134341 35 H 6.394957 4.866510 5.723463 4.890037 6.515559 36 H 6.130151 5.780540 4.312259 6.390234 6.560702 37 H 6.992254 4.638551 5.929343 5.349393 7.579655 38 H 3.676305 5.656474 5.115917 5.626758 3.139002 39 H 4.673877 7.271887 3.372240 7.419848 4.259038 40 H 5.013023 8.508878 2.162160 9.982407 6.291575 41 H 5.752842 9.428321 2.144633 9.837040 5.505676 42 H 1.081205 6.933258 5.137444 8.216925 3.149026 43 H 7.602627 1.080619 9.816344 2.947142 8.460830 44 H 3.135009 8.473709 6.176471 8.520945 1.081465 45 H 8.945404 2.725232 11.329840 2.165019 9.368925 46 H 7.481222 4.041488 8.876019 2.146418 7.163529 47 H 10.712461 5.065774 13.185259 3.407462 10.756776 48 H 9.543791 5.899328 11.167076 3.408624 8.917872 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074133 7.515917 8.388942 33 H 5.702737 5.023929 6.817052 6.258299 7.061758 34 H 7.053638 6.554381 8.282854 7.860852 8.644888 35 H 6.244513 4.653913 7.180338 5.843027 7.012794 36 H 7.699230 6.337762 8.754302 7.578872 8.706208 37 H 6.537076 5.503354 7.625883 6.756746 7.725907 38 H 6.923138 5.325958 7.787051 6.401825 7.563869 39 H 8.796045 7.039233 9.685846 8.115613 9.387403 40 H 11.140786 10.253483 12.380318 11.584974 12.589004 41 H 11.208840 9.502358 12.145384 10.582903 11.865029 42 H 9.154312 8.590561 10.284707 9.784639 10.576899 43 H 2.914560 4.322616 4.251002 5.322140 5.296577 44 H 9.593314 8.244684 10.320335 9.074205 10.085540 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382004 3.255961 0.000000 34 H 10.009048 2.600696 1.779371 0.000000 35 H 8.253047 3.058782 4.262090 4.741862 0.000000 36 H 9.983802 2.497252 4.715035 4.522365 1.776205 37 H 9.032206 2.474152 4.856140 4.871244 1.774243 38 H 8.734610 4.031691 2.595469 3.460912 3.485378 39 H 10.537640 4.316166 4.524805 4.583233 3.536806 40 H 13.947532 4.492454 6.144166 4.647957 6.436774 41 H 13.010799 5.802725 6.595949 6.117769 5.550460 42 H 11.854697 4.892619 3.584329 2.543418 6.828024 43 H 6.630579 5.142604 4.653965 5.377110 5.922954 44 H 11.073317 6.955244 4.764856 5.186556 7.110678 45 H 4.579426 6.841237 5.857503 7.035029 6.727614 46 H 4.595302 5.568494 4.590133 6.084954 3.764399 47 H 2.674648 8.952501 7.679100 9.101270 8.210239 48 H 2.674653 8.044135 6.782547 8.410848 6.042561 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982824 4.816678 0.000000 39 H 3.161975 4.703489 2.407630 0.000000 40 H 4.931726 6.133622 6.047651 4.950171 0.000000 41 H 4.514283 6.281912 4.762547 2.499037 4.299195 42 H 6.394128 7.165872 4.506811 5.344462 4.652661 43 H 6.815838 5.598873 6.651075 8.332549 9.348729 44 H 7.244157 8.325832 3.662557 4.640791 7.107315 45 H 8.026556 6.781291 7.418342 9.290127 11.169107 46 H 5.484972 4.852739 4.466837 6.038850 9.507876 47 H 9.749726 8.557215 8.798566 10.735909 13.276557 48 H 7.810242 7.145129 6.522433 8.103594 11.935204 41 42 43 44 45 41 H 0.000000 42 H 6.217623 0.000000 43 H 10.473559 7.597277 0.000000 44 H 5.767597 4.166306 9.282419 0.000000 45 H 11.639672 9.144827 2.246486 10.012259 0.000000 46 H 8.494064 8.085717 4.795916 7.557557 4.296970 47 H 13.190956 11.066810 4.697754 11.212806 2.451857 48 H 10.535539 10.230404 6.345085 9.101727 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760236 0.0623324 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4215213119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 621. 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 1474. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3488 807. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000421 -0.000002872 -0.000001883 2 9 0.000000304 -0.000002223 -0.000000746 3 9 -0.000000131 0.000001153 -0.000000188 4 8 -0.000000201 0.000001360 0.000000584 5 7 0.000000084 -0.000001029 0.000002586 6 7 0.000000034 -0.000000219 -0.000001199 7 7 -0.000000265 0.000000330 0.000003547 8 7 -0.000000126 -0.000001063 0.000004715 9 7 -0.000000288 0.000002467 -0.000000033 10 6 0.000000001 0.000000045 0.000000044 11 6 0.000000186 -0.000000404 -0.000001529 12 6 0.000000071 -0.000001296 0.000001214 13 6 -0.000000007 0.000000324 0.000000044 14 6 0.000000025 0.000001018 -0.000002624 15 6 0.000000271 -0.000000945 -0.000001631 16 6 0.000000170 -0.000000823 -0.000000293 17 6 -0.000000266 0.000001772 0.000000269 18 6 0.000000200 -0.000001010 -0.000001427 19 6 0.000000049 -0.000000572 -0.000000485 20 6 -0.000000245 0.000002070 0.000000268 21 6 -0.000000059 -0.000001807 0.000003588 22 6 0.000000444 -0.000002559 -0.000001729 23 6 -0.000000090 0.000000892 -0.000000127 24 6 0.000000087 -0.000000313 -0.000001062 25 6 -0.000000321 0.000000092 0.000004818 26 6 0.000000188 -0.000001133 -0.000001197 27 6 -0.000000111 0.000001231 -0.000000650 28 6 0.000000114 -0.000000405 -0.000000963 29 6 -0.000000195 0.000001966 -0.000000432 30 6 -0.000000090 0.000001123 -0.000000504 31 6 -0.000000227 0.000001874 -0.000000262 32 1 0.000000250 -0.000001290 -0.000001981 33 1 0.000000091 -0.000001403 0.000001331 34 1 0.000000219 -0.000002381 0.000000831 35 1 -0.000000099 0.000001922 -0.000002256 36 1 -0.000000026 0.000001424 -0.000002699 37 1 0.000000145 0.000000674 -0.000003804 38 1 -0.000000263 0.000001392 0.000001675 39 1 -0.000000360 0.000002671 0.000000614 40 1 0.000000226 -0.000001486 -0.000000747 41 1 -0.000000405 0.000003195 0.000000526 42 1 0.000000141 -0.000002939 0.000003203 43 1 0.000000538 -0.000003464 -0.000001831 44 1 -0.000000450 0.000001007 0.000005647 45 1 0.000000337 -0.000002331 -0.000001471 46 1 -0.000000188 0.000001870 -0.000000624 47 1 0.000000182 -0.000001060 -0.000001004 48 1 -0.000000368 0.000003154 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005647 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 0.000000103 RMS 0.000000023 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 Trust test= 0.00D+00 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-9.92223275D-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= 3.16102669D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 -0.00000 0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 -0.00000 0.00000 0.00000 0.00000 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 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69913 -0.00000 0.00000 -0.00000 -0.00000 2.69913 A1 1.56373 -0.00000 0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 0.00000 0.00000 0.00000 0.00000 1.86931 A3 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A4 1.91096 -0.00000 0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 -0.00000 0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 0.00000 0.00000 0.00000 0.00000 1.79351 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 1.90864 -0.00000 0.00000 0.00000 0.00000 1.90864 A14 1.92468 -0.00000 0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 0.00000 0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 -0.00000 0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 -0.00000 0.00000 0.00000 0.00000 1.90047 A20 1.87278 0.00000 0.00000 0.00000 0.00000 1.87278 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 0.00000 0.00000 -0.00000 -0.00000 1.89321 A23 1.87753 0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 0.00000 0.00000 0.00000 0.00000 1.89622 A25 1.94583 -0.00000 0.00000 0.00000 0.00000 1.94583 A26 1.90580 -0.00000 0.00000 0.00000 0.00000 1.90580 A27 2.14683 -0.00000 0.00000 0.00000 0.00000 2.14683 A28 2.10647 0.00000 0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 0.00000 0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92005 0.00000 0.00000 -0.00000 -0.00000 1.92005 A33 1.89954 -0.00000 0.00000 0.00000 0.00000 1.89954 A34 1.89642 -0.00000 0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 -0.00000 0.00000 0.00000 0.00000 1.89118 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A38 2.19141 -0.00000 0.00000 -0.00000 -0.00000 2.19141 A39 2.08243 -0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04281 0.00000 0.00000 -0.00000 -0.00000 2.04281 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 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 A44 2.09267 0.00000 0.00000 -0.00000 -0.00000 2.09267 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A47 2.20524 -0.00000 0.00000 -0.00000 -0.00000 2.20524 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11054 A50 2.12402 0.00000 0.00000 -0.00000 -0.00000 2.12402 A51 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 A52 2.12154 -0.00000 0.00000 -0.00000 -0.00000 2.12154 A53 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A54 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A55 2.14389 0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21243 0.00000 0.00000 0.00000 0.00000 2.21243 A57 1.92232 -0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A59 2.25462 0.00000 0.00000 0.00000 0.00000 2.25462 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08481 -0.00000 0.00000 0.00000 0.00000 2.08481 A62 2.12941 0.00000 0.00000 -0.00000 -0.00000 2.12941 A63 2.12514 -0.00000 0.00000 -0.00000 -0.00000 2.12514 A64 2.08552 0.00000 0.00000 0.00000 0.00000 2.08553 A65 2.07252 0.00000 0.00000 -0.00000 -0.00000 2.07252 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12297 -0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15824 -0.00000 0.00000 -0.00000 -0.00000 2.15824 A69 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A70 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A71 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A72 2.11038 -0.00000 0.00000 0.00000 0.00000 2.11038 A73 2.07364 0.00000 0.00000 0.00000 0.00000 2.07364 A74 2.09917 -0.00000 0.00000 -0.00000 -0.00000 2.09917 A75 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A76 2.09886 0.00000 0.00000 0.00000 0.00000 2.09886 A77 2.09329 -0.00000 0.00000 -0.00000 -0.00000 2.09329 A78 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A79 2.10002 -0.00000 0.00000 0.00000 0.00000 2.10002 A80 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A81 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A82 2.09460 0.00000 0.00000 -0.00000 -0.00000 2.09460 A83 2.09588 -0.00000 0.00000 0.00000 0.00000 2.09588 A84 3.14152 -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 0.00702 D2 3.12438 -0.00000 0.00000 0.00000 0.00000 3.12439 D3 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14061 0.00000 0.00000 0.00001 0.00001 3.14062 D5 -2.81044 -0.00000 0.00000 -0.00000 -0.00000 -2.81044 D6 -0.73040 0.00000 0.00000 -0.00000 -0.00000 -0.73040 D7 1.39089 -0.00000 0.00000 -0.00000 -0.00000 1.39089 D8 3.10532 -0.00000 0.00000 -0.00000 -0.00000 3.10532 D9 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D10 -0.98487 -0.00000 0.00000 -0.00000 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D101 -3.14105 -0.00000 0.00000 -0.00001 -0.00001 -3.14106 D102 0.00215 -0.00000 0.00000 -0.00002 -0.00002 0.00213 D103 0.00028 -0.00000 0.00000 -0.00001 -0.00001 0.00027 D104 -3.13970 0.00000 0.00000 -0.00001 -0.00001 -3.13972 D105 3.14133 0.00000 0.00000 0.00001 0.00001 3.14134 D106 0.00075 0.00000 0.00000 0.00001 0.00001 0.00075 D107 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D108 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14059 D109 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D111 3.13963 -0.00000 0.00000 0.00001 0.00001 3.13964 D112 -0.00113 -0.00000 0.00000 0.00001 0.00001 -0.00112 D113 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D114 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00021 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 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 0.000556 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-1.199529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701711 2.561316 2 9 0 -3.564258 -1.135699 1.728403 3 9 0 -6.998786 -1.092828 -1.443609 4 8 0 -0.864754 0.296327 -1.249931 5 7 0 -2.135560 2.031952 0.742288 6 7 0 1.550934 -1.020030 0.227131 7 7 0 -1.833501 2.740004 -0.366186 8 7 0 -3.515311 3.729862 0.759131 9 7 0 8.659239 0.911842 -1.677986 10 6 0 -1.554887 -0.207034 -0.135172 11 6 0 -0.884121 -1.560241 0.255151 12 6 0 -1.433999 0.798782 1.032397 13 6 0 -3.029925 -0.450641 -0.476130 14 6 0 -0.801590 -2.504666 -0.945187 15 6 0 0.479672 -1.381896 0.865312 16 6 0 -3.962322 -0.898780 0.459985 17 6 0 -3.507809 -0.232424 -1.769786 18 6 0 2.650903 -0.965730 1.052934 19 6 0 -5.297006 -1.122114 0.166898 20 6 0 -4.838930 -0.442677 -2.115126 21 6 0 -3.139809 2.632577 1.396943 22 6 0 2.402114 -1.304565 2.359952 23 6 0 -5.712454 -0.884511 -1.134411 24 6 0 3.947708 -0.566697 0.488175 25 6 0 -2.690791 3.745955 -0.312942 26 6 0 5.110907 -0.519065 1.271050 27 6 0 4.033327 -0.222505 -0.868587 28 6 0 6.322940 -0.139863 0.719972 29 6 0 5.240504 0.158219 -1.431476 30 6 0 6.394739 0.201753 -0.638279 31 6 0 7.643060 0.593220 -1.211470 32 1 0 -1.525452 -2.012162 1.018071 33 1 0 -0.376812 1.029788 1.186606 34 1 0 -1.850159 0.392395 1.954160 35 1 0 -0.146584 -2.087076 -1.711263 36 1 0 -1.792562 -2.665198 -1.377438 37 1 0 -0.401422 -3.472613 -0.632708 38 1 0 -1.066365 1.250217 -1.305858 39 1 0 -2.801640 0.105081 -2.520004 40 1 0 -5.984063 -1.468896 0.929483 41 1 0 -5.197483 -0.270160 -3.123589 42 1 0 -3.552520 2.246587 2.318727 43 1 0 3.084736 -1.344305 3.196724 44 1 0 -2.712162 4.513952 -1.074054 45 1 0 5.076386 -0.781349 2.323199 46 1 0 3.134947 -0.258041 -1.474288 47 1 0 7.216243 -0.106909 1.334387 48 1 0 5.295701 0.422690 -2.482136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430787 0.000000 3 F 8.744296 4.675412 0.000000 4 O 4.596416 4.267141 6.292345 0.000000 5 N 5.057555 3.612148 6.180078 2.931941 0.000000 6 N 2.560017 5.332202 8.711738 3.122509 4.813545 7 N 5.914096 4.733275 6.521625 2.773271 1.349552 8 N 7.137760 4.961408 6.343894 4.780266 2.187897 9 N 9.346087 12.853395 15.787570 9.553456 11.119354 10 C 3.849708 2.893596 5.668569 1.404401 2.473899 11 C 2.830306 3.087692 6.363441 2.390082 3.835003 12 C 3.655463 2.960514 6.377746 2.405311 1.448123 13 C 5.008335 2.369553 4.135248 2.417580 2.906492 14 C 3.917845 4.080991 6.375496 2.818230 5.020751 15 C 1.747025 4.142331 7.832114 3.016318 4.302201 16 C 5.222228 1.350359 3.589072 3.734571 3.464960 17 C 6.249085 3.613367 3.610208 2.745098 3.649792 18 C 2.535378 6.254069 9.968219 4.388146 5.656220 19 C 6.530112 2.332573 2.343213 4.864590 4.502660 20 C 7.395729 4.108258 2.353425 4.133855 4.647237 21 C 5.939434 3.806563 6.069520 4.199985 1.340835 22 C 1.710515 6.002080 10.143413 5.125090 5.860006 23 C 7.489787 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634891 11.128088 5.188990 6.619947 25 C 7.055594 5.362889 6.576553 4.014012 2.087965 26 C 4.698506 8.709069 12.423495 6.536722 7.700556 27 C 4.972802 8.080939 11.081319 4.940224 6.762593 28 C 6.072989 9.988258 13.529878 7.465503 8.732897 29 C 6.289770 9.443669 12.303068 6.109518 7.914697 30 C 6.761449 10.323351 13.480022 7.285829 8.832983 31 C 8.185781 11.714776 14.740430 8.513080 10.075144 32 H 2.767359 2.330126 6.071443 3.302950 4.099164 33 H 3.259127 3.891361 7.434653 2.590901 2.072425 34 H 3.393777 2.307417 6.345004 3.353573 2.058697 35 H 4.382731 4.941347 6.929130 2.531642 5.190600 36 H 4.786399 3.889025 5.438887 3.106078 5.164698 37 H 3.829488 4.586888 7.060181 3.847149 5.932797 38 H 5.193282 4.597696 6.379847 0.976566 2.439096 39 H 6.457749 4.491112 4.495514 2.324045 3.846953 40 H 6.933426 2.569971 2.608190 5.837224 5.205954 41 H 8.351457 5.192148 2.596884 4.754370 5.442435 42 H 5.845041 3.433435 6.097836 4.874722 2.130494 43 H 2.445364 6.812386 11.102853 6.169513 6.683925 44 H 7.990051 6.363834 7.067368 4.607842 3.129200 45 H 4.429044 8.668337 12.652890 7.016109 7.901019 46 H 4.904643 7.477089 10.168105 4.044165 6.159182 47 H 6.771532 10.836644 14.517450 8.493752 9.611531 48 H 7.113907 9.932576 12.430999 6.283749 8.258951 6 7 8 9 10 6 N 0.000000 7 N 5.093553 0.000000 8 N 6.965008 2.252696 0.000000 9 N 7.608522 10.731290 12.731867 0.000000 10 C 3.230844 2.969179 4.488005 10.390405 0.000000 11 C 2.494414 4.447413 5.929784 10.046090 1.559951 12 C 3.586969 2.425691 3.605241 10.451430 1.545800 13 C 4.669374 3.409359 4.386122 11.829513 1.533406 14 C 3.018748 5.376490 7.009872 10.085475 2.550038 15 C 1.298392 4.884406 6.488546 8.867632 2.553567 16 C 5.519503 4.295950 4.659789 12.928769 2.574581 17 C 5.495351 3.689001 4.700552 12.221081 2.546863 18 C 1.376529 5.988009 7.756101 6.861727 4.435752 19 C 6.848965 5.214978 5.202580 14.223830 3.864204 20 C 6.830070 4.713899 5.236735 13.573001 3.841963 21 C 6.059130 2.196953 1.323571 12.313961 3.594821 22 C 2.313956 6.459938 7.932465 7.769750 4.805006 23 C 7.391140 5.364098 5.450264 14.493719 4.329297 24 C 2.453198 6.714654 8.615712 5.392295 5.549457 25 C 6.403009 1.322769 1.352565 11.777891 4.116795 26 C 3.743547 7.843907 9.629490 4.830628 6.819651 27 C 2.828236 6.591551 8.674826 4.831245 5.636158 28 C 4.877461 8.717850 10.572015 3.509213 7.924389 29 C 4.213333 7.605393 9.706682 3.509482 6.927564 30 C 5.069925 8.615143 10.611757 2.590980 7.976012 31 C 6.464221 9.753379 11.757170 1.162659 9.295217 32 H 3.327771 4.959248 6.082551 10.933730 2.142271 33 H 2.972970 2.730924 4.162128 9.479979 2.159789 34 H 4.067555 3.300840 3.916568 11.131476 2.193584 35 H 2.788822 5.287308 7.161560 9.302534 2.828770 36 H 4.057115 5.499138 6.959136 11.051049 2.764468 37 H 3.250566 6.381105 7.969264 10.119863 3.498862 38 H 3.788711 1.921184 4.050945 9.738601 1.932030 39 H 5.268541 3.538226 4.939745 11.520052 2.709102 40 H 7.580960 6.051509 5.757677 15.062971 4.726880 41 H 7.571708 5.289682 5.822833 13.981975 4.712019 42 H 6.410210 3.226026 2.152633 12.918294 4.004050 43 H 3.358003 7.318809 8.674656 7.741322 5.824176 44 H 7.105774 2.102383 2.149514 11.943563 4.950605 45 H 4.108440 8.208487 9.829272 5.631449 7.095577 46 H 2.446335 5.907762 8.069539 5.650479 4.877538 47 H 5.844274 9.638192 11.411310 3.492060 8.893951 48 H 4.841988 7.789269 9.953749 3.492752 7.268793 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529562 3.901736 3.066678 0.000000 15 C 1.504671 2.906099 3.870915 2.485991 0.000000 16 C 3.155125 3.098676 1.395172 3.813608 4.486536 17 C 3.570323 3.635424 1.396258 3.628590 4.915795 18 C 3.672369 4.449758 5.905520 4.275573 2.218702 19 C 4.435459 4.400199 2.450309 4.832902 5.824541 20 C 4.744225 4.800175 2.441080 4.681951 6.168685 21 C 4.896073 2.530906 3.609253 6.110982 5.431323 22 C 3.910869 4.571896 6.187051 4.756880 2.436332 23 C 5.069545 5.082687 2.795986 5.174677 6.526002 24 C 4.938421 5.578842 7.044908 5.325982 3.582465 25 C 5.634048 3.474952 4.213438 6.560417 6.142880 26 C 6.168992 6.680529 8.326492 6.619059 4.728365 27 C 5.218584 5.877790 7.077825 5.347013 4.120565 28 C 7.360384 7.819767 9.434158 7.689211 5.975579 29 C 6.580945 7.143526 8.347658 6.620750 5.505697 30 C 7.542190 8.027249 9.448608 7.694546 6.305295 31 C 8.916343 9.352550 10.749092 8.998884 7.715454 32 H 1.094343 2.812468 2.633330 2.149632 2.107391 33 H 2.798790 1.093064 3.463434 4.149379 2.579344 34 H 2.762725 1.089948 2.829994 4.230682 3.124390 35 H 2.165248 4.184887 3.537956 1.091002 2.743760 36 H 2.170608 4.234977 2.692153 1.092994 3.440907 37 H 2.162975 4.699320 4.008225 1.093023 2.718730 38 H 3.220037 2.409644 2.727075 3.781446 3.745962 39 H 3.761870 3.869266 2.130344 3.645686 4.943529 40 H 5.145142 5.084884 3.426299 5.607605 6.464640 41 H 5.628968 5.707773 3.426356 5.390948 7.026904 42 H 5.086318 2.870352 3.919103 6.387108 5.615771 43 H 4.944826 5.449412 7.188712 5.797016 3.496176 44 H 6.481075 4.457951 5.010555 7.275155 6.979253 45 H 6.356975 6.822616 8.582418 6.942821 4.859616 46 H 4.565040 5.317482 6.248125 4.563288 3.713120 47 H 8.300170 8.702767 10.410576 8.673600 6.872191 48 H 7.043788 7.601463 8.608299 6.936034 6.136454 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640092 6.814340 0.000000 19 C 1.384615 2.782718 7.998673 0.000000 20 C 2.758201 1.391168 8.149098 2.424687 0.000000 21 C 3.744983 4.286237 6.826309 4.501579 4.967779 22 C 6.654366 7.289130 1.372954 8.007448 8.555811 23 C 2.367544 2.385241 8.645046 1.386527 1.385664 24 C 7.917048 7.797106 1.469654 9.266954 9.165018 25 C 4.877271 4.314791 7.252537 5.542626 5.040537 26 C 9.117319 9.143911 2.509722 10.483676 10.510532 27 C 8.133441 7.594801 2.481073 9.430622 8.962102 28 C 10.316500 10.141553 3.778462 11.674496 11.520278 29 C 9.454463 8.763563 3.760530 10.734671 10.120446 30 C 10.473112 9.976436 4.270775 11.793974 11.348642 31 C 11.819675 11.195324 5.699077 13.125836 12.557458 32 H 2.736679 3.856080 4.305599 3.967530 4.822794 33 H 4.135606 4.487380 3.628639 5.466150 5.742829 34 H 2.891526 4.123831 4.787095 4.167589 5.117537 35 H 4.548211 3.839400 4.089516 5.566461 4.988513 36 H 3.347270 3.002399 5.342217 4.128827 3.842414 37 H 4.527539 4.630487 4.294478 5.489167 5.574007 38 H 4.015341 2.893804 4.928733 5.069052 4.213437 39 H 3.351904 1.084164 6.606266 3.866821 2.148142 40 H 2.152417 3.866103 8.650495 1.083440 3.410880 41 H 3.842238 2.165457 8.917642 3.400446 1.084121 42 H 3.676437 4.781572 7.099555 4.361392 5.342850 43 H 7.572929 8.328514 2.219766 8.915313 9.581919 44 H 5.763145 4.862631 7.956976 6.323497 5.493190 45 H 9.229496 9.525873 2.744182 10.600613 10.868621 46 H 7.383982 6.649375 2.668703 8.633536 8.001717 47 H 11.240639 11.164987 4.653936 12.608532 12.543487 48 H 9.803742 8.856546 4.628108 11.027658 10.178128 21 22 23 24 25 21 C 0.000000 22 C 6.865958 0.000000 23 C 5.039460 8.844955 0.000000 24 C 7.829055 2.537097 9.800638 0.000000 25 C 2.089242 7.654397 5.589855 7.956785 0.000000 26 C 8.833063 3.023289 11.093463 1.402923 9.031385 27 C 8.045992 3.775602 9.771855 1.402355 7.827591 28 C 9.883740 4.406693 12.200161 2.424385 9.869845 29 C 9.184336 4.956926 11.006489 2.425259 8.776583 30 C 10.047817 5.215308 12.165945 2.801316 9.757769 31 C 11.279763 6.619982 13.437238 4.229636 10.841382 32 H 4.931865 4.210358 4.841049 5.685565 6.023747 33 H 3.201144 3.814233 6.125417 4.662407 3.870492 34 H 2.644258 4.596321 5.107551 6.056751 4.134341 35 H 6.394956 4.866516 5.723445 4.890022 6.515562 36 H 6.130145 5.780546 4.312245 6.390220 6.560705 37 H 6.992252 4.638563 5.929337 5.349361 7.579656 38 H 3.676305 5.656450 5.115916 5.626781 3.139004 39 H 4.673870 7.271873 3.372240 7.419847 4.259035 40 H 5.013022 8.508891 2.162160 9.982425 6.291577 41 H 5.752835 9.428313 2.144633 9.837037 5.505672 42 H 1.081205 6.933256 5.137436 8.216989 3.149026 43 H 7.602615 1.080619 9.816348 2.947140 8.460804 44 H 3.135008 8.473686 6.176471 8.520999 1.081465 45 H 8.945316 2.725222 11.329817 2.165018 9.368818 46 H 7.481457 4.041492 8.876062 2.146418 7.163793 47 H 10.712446 5.065768 13.185250 3.407462 10.756746 48 H 9.544039 5.899328 11.167121 3.408624 8.918158 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806953 6.136968 8.074133 7.515916 8.388941 33 H 5.702730 5.024080 6.817075 6.258452 7.061851 34 H 7.053640 6.554496 8.282878 7.860971 8.644965 35 H 6.244523 4.653857 7.180340 5.842974 7.012770 36 H 7.699237 6.337717 8.754302 7.578826 8.706185 37 H 6.537088 5.503257 7.625878 6.756648 7.725853 38 H 6.923114 5.326066 7.787050 6.401940 7.563928 39 H 8.796025 7.039266 9.685835 8.115651 9.387418 40 H 11.140791 10.253519 12.380329 11.585013 12.589030 41 H 11.208823 9.502377 12.145373 10.582926 11.865035 42 H 9.154312 8.590720 10.284740 9.784813 10.577012 43 H 2.914551 4.322616 4.250993 5.322137 5.296571 44 H 9.593289 8.244870 10.320349 9.074418 10.085663 45 H 1.084897 3.404082 2.129727 3.873926 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396551 47 H 2.146235 3.872649 1.084704 3.409375 2.159063 48 H 3.873946 2.147884 3.409572 1.084840 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382106 3.255955 0.000000 34 H 10.009133 2.600691 1.779371 0.000000 35 H 8.253020 3.058783 4.262100 4.741864 0.000000 36 H 9.983776 2.497251 4.715039 4.522360 1.776205 37 H 9.032146 2.474153 4.856144 4.871244 1.774242 38 H 8.734680 4.031690 2.595468 3.460912 3.485381 39 H 10.537661 4.316173 4.524802 4.583232 3.536798 40 H 13.947562 4.492460 6.144169 4.647960 6.436758 41 H 13.010810 5.802734 6.595947 6.117768 5.550444 42 H 11.854827 4.892612 3.584330 2.543416 6.828020 43 H 6.630572 5.142606 4.653945 5.377107 5.922962 44 H 11.073466 6.955245 4.764855 5.186555 7.110682 45 H 4.579426 6.841237 5.857425 7.034976 6.727646 46 H 4.595302 5.568493 4.590350 6.085114 3.764303 47 H 2.674648 8.952502 7.679089 9.101268 8.210254 48 H 2.674653 8.044133 6.782746 8.411002 6.042486 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982834 4.816681 0.000000 39 H 3.161984 4.703491 2.407626 0.000000 40 H 4.931704 6.133613 6.047651 4.950171 0.000000 41 H 4.514282 6.281910 4.762544 2.499037 4.299194 42 H 6.394116 7.165866 4.506810 5.344454 4.652657 43 H 6.815845 5.598888 6.651048 8.332534 9.348745 44 H 7.244163 8.325835 3.662560 4.640789 7.107318 45 H 8.026583 6.781347 7.418269 9.290084 11.169096 46 H 5.484900 4.852591 4.467017 6.038911 9.507925 47 H 9.749738 8.557234 8.798539 10.735886 13.276560 48 H 7.810177 7.144997 6.522600 8.103655 11.935255 41 42 43 44 45 41 H 0.000000 42 H 6.217614 0.000000 43 H 10.473552 7.597273 0.000000 44 H 5.767594 4.166306 9.282389 0.000000 45 H 11.639639 9.144749 2.246471 10.012144 0.000000 46 H 8.494100 8.085935 4.795919 7.557830 4.296969 47 H 13.190936 11.066803 4.697744 11.212769 2.451858 48 H 10.535578 10.230635 6.345083 9.102032 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760248 0.0623317 0.0596373 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4198033099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.chk" B after Tr= -0.000000 -0.000003 -0.000001 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3513 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1628 992. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000442 -0.000003054 -0.000002148 2 9 0.000000365 -0.000002196 -0.000000796 3 9 -0.000000308 0.000001134 -0.000000231 4 8 0.000000000 0.000001396 0.000000407 5 7 -0.000000320 -0.000000780 0.000002906 6 7 0.000000223 -0.000000204 -0.000001201 7 7 -0.000000093 0.000000135 0.000003153 8 7 -0.000000182 -0.000001373 0.000004803 9 7 -0.000000375 0.000002470 0.000000030 10 6 -0.000000045 -0.000000187 0.000000260 11 6 0.000000019 -0.000000130 -0.000001565 12 6 0.000000115 -0.000001415 0.000001082 13 6 -0.000000159 0.000000334 -0.000000112 14 6 0.000000002 0.000000959 -0.000002657 15 6 0.000000208 -0.000000896 -0.000001317 16 6 0.000000183 -0.000000858 -0.000000207 17 6 -0.000000159 0.000001773 0.000000383 18 6 0.000000210 -0.000001127 -0.000001399 19 6 -0.000000035 -0.000000535 -0.000000577 20 6 -0.000000433 0.000002021 0.000000254 21 6 0.000000107 -0.000001859 0.000003609 22 6 0.000000322 -0.000002429 -0.000001616 23 6 0.000000220 0.000000942 -0.000000023 24 6 0.000000073 -0.000000356 -0.000001095 25 6 -0.000000243 0.000000260 0.000004956 26 6 0.000000301 -0.000001084 -0.000001232 27 6 -0.000000078 0.000001287 -0.000000784 28 6 -0.000000032 -0.000000495 -0.000000864 29 6 -0.000000183 0.000001973 -0.000000336 30 6 -0.000000059 0.000001171 -0.000000570 31 6 -0.000000165 0.000001878 -0.000000344 32 1 0.000000281 -0.000001312 -0.000001959 33 1 0.000000068 -0.000001357 0.000001350 34 1 0.000000205 -0.000002388 0.000000855 35 1 -0.000000106 0.000001919 -0.000002246 36 1 -0.000000022 0.000001434 -0.000002678 37 1 0.000000138 0.000000675 -0.000003806 38 1 -0.000000254 0.000001500 0.000001660 39 1 -0.000000369 0.000002640 0.000000617 40 1 0.000000267 -0.000001479 -0.000000716 41 1 -0.000000400 0.000003199 0.000000490 42 1 0.000000165 -0.000002804 0.000003120 43 1 0.000000458 -0.000003453 -0.000001848 44 1 -0.000000454 0.000001018 0.000005594 45 1 0.000000517 -0.000002341 -0.000001470 46 1 -0.000000200 0.000001885 -0.000000605 47 1 0.000000193 -0.000001084 -0.000000959 48 1 -0.000000407 0.000003192 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005594 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 0.000000329 RMS 0.000000077 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= 9.69D-11 DEPred=-1.20D-11 R=-8.07D+00 Trust test=-8.07D+00 RLast= 2.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-8.01202727D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16271 0.83729 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 0.00000 -0.00000 3.30140 R2 3.23241 0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65393 R6 1.84544 0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55028 0.00000 0.00000 -0.00000 0.00000 2.55028 R8 2.73656 0.00000 0.00000 -0.00000 0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 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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 2.62016 -0.00000 -0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 -0.00000 -0.00000 0.00000 -0.00000 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 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 0.00000 0.00000 -0.00000 0.00000 2.65007 R42 2.04367 0.00000 0.00000 -0.00000 0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 -0.00000 0.00000 -0.00000 0.00000 2.64785 R50 2.05005 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000430 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-6.475799D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701745 2.561322 2 9 0 -3.564252 -1.135668 1.728418 3 9 0 -6.998793 -1.092817 -1.443581 4 8 0 -0.864748 0.296294 -1.249947 5 7 0 -2.135535 2.031955 0.742252 6 7 0 1.550928 -1.020038 0.227144 7 7 0 -1.833474 2.739989 -0.366232 8 7 0 -3.515277 3.729872 0.759071 9 7 0 8.659206 0.911927 -1.677972 10 6 0 -1.554882 -0.207047 -0.135178 11 6 0 -0.884126 -1.560253 0.255162 12 6 0 -1.433982 0.798784 1.032376 13 6 0 -3.029923 -0.450647 -0.476127 14 6 0 -0.801602 -2.504694 -0.945163 15 6 0 0.479669 -1.381911 0.865323 16 6 0 -3.962320 -0.898765 0.459999 17 6 0 -3.507810 -0.232447 -1.769785 18 6 0 2.650900 -0.965748 1.052944 19 6 0 -5.297006 -1.122093 0.166920 20 6 0 -4.838934 -0.442694 -2.115117 21 6 0 -3.139780 2.632595 1.396899 22 6 0 2.402113 -1.304595 2.359960 23 6 0 -5.712457 -0.884507 -1.134391 24 6 0 3.947701 -0.566700 0.488185 25 6 0 -2.690757 3.745946 -0.313002 26 6 0 5.110922 -0.519167 1.271032 27 6 0 4.033291 -0.222393 -0.868549 28 6 0 6.322949 -0.139943 0.719955 29 6 0 5.240461 0.158354 -1.431437 30 6 0 6.394718 0.201794 -0.638268 31 6 0 7.643032 0.593284 -1.211457 32 1 0 -1.525461 -2.012161 1.018088 33 1 0 -0.376793 1.029785 1.186580 34 1 0 -1.850143 0.392414 1.954147 35 1 0 -0.146593 -2.087119 -1.711245 36 1 0 -1.792575 -2.665225 -1.377412 37 1 0 -0.401441 -3.472641 -0.632672 38 1 0 -1.066351 1.250185 -1.305886 39 1 0 -2.801641 0.105042 -2.520011 40 1 0 -5.984063 -1.468858 0.929514 41 1 0 -5.197490 -0.270190 -3.123580 42 1 0 -3.552493 2.246622 2.318690 43 1 0 3.084736 -1.344335 3.196731 44 1 0 -2.712126 4.513931 -1.074126 45 1 0 5.076426 -0.781551 2.323157 46 1 0 3.134894 -0.257855 -1.474229 47 1 0 7.216270 -0.107067 1.334348 48 1 0 5.295635 0.422917 -2.482075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430787 0.000000 3 F 8.744295 4.675413 0.000000 4 O 4.596432 4.267140 6.292346 0.000000 5 N 5.057583 3.612145 6.180076 2.931941 0.000000 6 N 2.560016 5.332191 8.711736 3.122502 4.813524 7 N 5.914124 4.733272 6.521626 2.773270 1.349552 8 N 7.137790 4.961403 6.343886 4.780263 2.187897 9 N 9.346088 12.853367 15.787553 9.553424 11.119279 10 C 3.849721 2.893595 5.668569 1.404402 2.473898 11 C 2.830306 3.087690 6.363441 2.390082 3.835002 12 C 3.655488 2.960511 6.377745 2.405311 1.448123 13 C 5.008342 2.369553 4.135248 2.417581 2.906492 14 C 3.917833 4.080993 6.375499 2.818229 5.020751 15 C 1.747025 4.142325 7.832113 3.016321 4.302199 16 C 5.222230 1.350359 3.589072 3.734572 3.464958 17 C 6.249092 3.613366 3.610208 2.745100 3.649793 18 C 2.535378 6.254058 9.968217 4.388147 5.656210 19 C 6.530112 2.332573 2.343213 4.864590 4.502658 20 C 7.395733 4.108258 2.353425 4.133857 4.647237 21 C 5.939463 3.806559 6.069514 4.199984 1.340835 22 C 1.710515 6.002074 10.143412 5.125100 5.860017 23 C 7.489788 3.587972 1.339272 4.990784 4.982159 24 C 3.975909 7.634876 11.128083 5.188981 6.619918 25 C 7.055623 5.362886 6.576550 4.014010 2.087965 26 C 4.698509 8.709071 12.423502 6.536739 7.700583 27 C 4.972800 8.080901 11.081298 4.940171 6.762483 28 C 6.072992 9.988253 13.529880 7.465508 8.732902 29 C 6.289769 9.443629 12.303044 6.109464 7.914583 30 C 6.761450 10.323327 13.480010 7.285804 8.832924 31 C 8.185782 11.714749 14.740416 8.513050 10.075075 32 H 2.767356 2.330124 6.071439 3.302950 4.099164 33 H 3.259160 3.891358 7.434653 2.590902 2.072425 34 H 3.393800 2.307413 6.345002 3.353573 2.058697 35 H 4.382722 4.941349 6.929136 2.531640 5.190599 36 H 4.786389 3.889031 5.438893 3.106075 5.164698 37 H 3.829466 4.586890 7.060183 3.847148 5.932797 38 H 5.193303 4.597695 6.379849 0.976566 2.439096 39 H 6.457759 4.491112 4.495514 2.324047 3.846954 40 H 6.933423 2.569971 2.608191 5.837224 5.205952 41 H 8.351462 5.192148 2.596884 4.754372 5.442435 42 H 5.845070 3.433431 6.097829 4.874722 2.130494 43 H 2.445364 6.812380 11.102851 6.169524 6.683938 44 H 7.990080 6.363831 7.067364 4.607839 3.129200 45 H 4.429051 8.668358 12.652909 7.016151 7.901105 46 H 4.904638 7.477035 10.168072 4.044072 6.159013 47 H 6.771536 10.836648 14.517458 8.493770 9.611568 48 H 7.113905 9.932524 12.430964 6.283669 8.258788 6 7 8 9 10 6 N 0.000000 7 N 5.093533 0.000000 8 N 6.964986 2.252696 0.000000 9 N 7.608519 10.731206 12.731772 0.000000 10 C 3.230834 2.969178 4.488002 10.390375 0.000000 11 C 2.494415 4.447412 5.929782 10.046086 1.559951 12 C 3.586949 2.425691 3.605241 10.451374 1.545800 13 C 4.669368 3.409358 4.386117 11.829487 1.533406 14 C 3.018759 5.376488 7.009869 10.085493 2.550037 15 C 1.298392 4.884405 6.488545 8.867630 2.553567 16 C 5.519496 4.295948 4.659783 12.928744 2.574581 17 C 5.495349 3.689002 4.700547 12.221059 2.546864 18 C 1.376529 5.988001 7.756091 6.861727 4.435748 19 C 6.848960 5.214977 5.202573 14.223808 3.864203 20 C 6.830069 4.713900 5.236729 13.572983 3.841964 21 C 6.059109 2.196953 1.323571 12.313878 3.594820 22 C 2.313956 6.459952 7.932479 7.769753 4.805011 23 C 7.391138 5.364098 5.450256 14.493700 4.329297 24 C 2.453197 6.714625 8.615680 5.392295 5.549446 25 C 6.402988 1.322769 1.352565 11.777795 4.116793 26 C 3.743546 7.843938 9.629525 4.830628 6.819662 27 C 2.828234 6.591430 8.674700 4.831245 5.636111 28 C 4.877459 8.717857 10.572024 3.509213 7.924391 29 C 4.213330 7.605264 9.706545 3.509482 6.927517 30 C 5.069922 8.615078 10.611687 2.590980 7.975988 31 C 6.464218 9.753303 11.757085 1.162659 9.295189 32 H 3.327772 4.959248 6.082549 10.933730 2.142270 33 H 2.972945 2.730923 4.162129 9.479916 2.159789 34 H 4.067536 3.300840 3.916569 11.131423 2.193584 35 H 2.788833 5.287305 7.161556 9.302552 2.828769 36 H 4.057123 5.499136 6.959133 11.051066 2.764468 37 H 3.250583 6.381103 7.969261 10.119901 3.498861 38 H 3.788699 1.921182 4.050942 9.738548 1.932031 39 H 5.268541 3.538228 4.939742 11.520030 2.709103 40 H 7.580954 6.051507 5.757669 15.062949 4.726879 41 H 7.571709 5.289683 5.822827 13.981959 4.712020 42 H 6.410190 3.226026 2.152633 12.918215 4.004049 43 H 3.358003 7.318824 8.674672 7.741327 5.824182 44 H 7.105755 2.102383 2.149514 11.943460 4.950603 45 H 4.108441 8.208579 9.829378 5.631448 7.095612 46 H 2.446331 5.907571 8.069347 5.650480 4.877462 47 H 5.844272 9.638234 11.411360 3.492060 8.893964 48 H 4.841985 7.789082 9.953550 3.492752 7.268725 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526596 0.000000 14 C 1.529563 3.901735 3.066679 0.000000 15 C 1.504671 2.906097 3.870914 2.485992 0.000000 16 C 3.155123 3.098674 1.395172 3.813611 4.486533 17 C 3.570323 3.635424 1.396258 3.628591 4.915796 18 C 3.672370 4.449748 5.905518 4.275577 2.218702 19 C 4.435458 4.400197 2.450309 4.832906 5.824538 20 C 4.744225 4.800175 2.441079 4.681953 6.168686 21 C 4.896071 2.530906 3.609249 6.110980 5.431320 22 C 3.910869 4.571904 6.187054 4.756876 2.436331 23 C 5.069544 5.082686 2.795985 5.174680 6.526001 24 C 4.938420 5.578817 7.044899 5.325991 3.582464 25 C 5.634046 3.474952 4.213435 6.560414 6.142880 26 C 6.168991 6.680548 8.326501 6.619047 4.728365 27 C 5.218581 5.877703 7.077789 5.347051 4.120561 28 C 7.360383 7.819769 9.434159 7.689206 5.975579 29 C 6.580941 7.143439 8.347620 6.620786 5.505694 30 C 7.542187 8.027203 9.448589 7.694562 6.305293 31 C 8.916340 9.352498 10.749069 8.998901 7.715452 32 H 1.094343 2.812469 2.633327 2.149632 2.107390 33 H 2.798789 1.093064 3.463434 4.149377 2.579343 34 H 2.762724 1.089948 2.829994 4.230682 3.124386 35 H 2.165248 4.184885 3.537958 1.091002 2.743761 36 H 2.170609 4.234977 2.692155 1.092994 3.440907 37 H 2.162975 4.699319 4.008226 1.093024 2.718730 38 H 3.220037 2.409644 2.727076 3.781445 3.745965 39 H 3.761869 3.869267 2.130344 3.645686 4.943532 40 H 5.145140 5.084881 3.426299 5.607609 6.464635 41 H 5.628968 5.707773 3.426356 5.390950 7.026906 42 H 5.086318 2.870353 3.919100 6.387108 5.615768 43 H 4.944826 5.449422 7.188715 5.797011 3.496176 44 H 6.481073 4.457951 5.010552 7.275152 6.979253 45 H 6.356977 6.822682 8.582447 6.942791 4.859619 46 H 4.565036 5.317347 6.248067 4.563353 3.713115 47 H 8.300168 8.702793 10.410588 8.673584 6.872191 48 H 7.043783 7.601342 8.608244 6.936087 6.136450 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640086 6.814341 0.000000 19 C 1.384615 2.782718 7.998668 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744978 4.286234 6.826298 4.501573 4.967774 22 C 6.654364 7.289135 1.372954 8.007445 8.555814 23 C 2.367544 2.385241 8.645044 1.386527 1.385664 24 C 7.917037 7.797102 1.469654 9.266945 9.165015 25 C 4.877268 4.314788 7.252528 5.542622 5.040534 26 C 9.117324 9.143923 2.509722 10.483681 10.510542 27 C 8.133407 7.594770 2.481072 9.430594 8.962078 28 C 10.316498 10.141557 3.778462 11.674494 11.520283 29 C 9.454427 8.763530 3.760529 10.734640 10.120419 30 C 10.473092 9.976420 4.270775 11.793957 11.348629 31 C 11.819652 11.195305 5.699077 13.125816 12.557441 32 H 2.736676 3.856076 4.305599 3.967526 4.822790 33 H 4.135605 4.487381 3.628627 5.466149 5.742830 34 H 2.891524 4.123831 4.787082 4.167586 5.117537 35 H 4.548214 3.839403 4.089521 5.566465 4.988518 36 H 3.347275 3.002399 5.342221 4.128833 3.842416 37 H 4.527541 4.630488 4.294485 5.489170 5.574008 38 H 4.015341 2.893807 4.928731 5.069053 4.213439 39 H 3.351904 1.084164 6.606270 3.866821 2.148142 40 H 2.152417 3.866103 8.650488 1.083440 3.410881 41 H 3.842238 2.165457 8.917644 3.400446 1.084121 42 H 3.676432 4.781569 7.099543 4.361385 5.342845 43 H 7.572927 8.328520 2.219766 8.915310 9.581922 44 H 5.763142 4.862629 7.956969 6.323494 5.493187 45 H 9.229519 9.525902 2.744184 10.600633 10.868646 46 H 7.383931 6.649324 2.668701 8.633494 8.001676 47 H 11.240646 11.165001 4.653936 12.608538 12.543500 48 H 9.803692 8.856495 4.628107 11.027615 10.178086 21 22 23 24 25 21 C 0.000000 22 C 6.865969 0.000000 23 C 5.039455 8.844954 0.000000 24 C 7.829025 2.537098 9.800633 0.000000 25 C 2.089243 7.654412 5.589852 7.956754 0.000000 26 C 8.833093 3.023294 11.093470 1.402923 9.031420 27 C 8.045878 3.775602 9.771831 1.402355 7.827462 28 C 9.883747 4.406697 12.200163 2.424385 9.869854 29 C 9.184214 4.956927 11.006462 2.425259 8.776442 30 C 10.047753 5.215311 12.165931 2.801316 9.757698 31 C 11.279688 6.619985 13.437221 4.229637 10.841296 32 H 4.931864 4.210357 4.841044 5.685565 6.023745 33 H 3.201145 3.814246 6.125417 4.662377 3.870492 34 H 2.644258 4.596325 5.107549 6.056726 4.134341 35 H 6.394953 4.866514 5.723450 4.890031 6.515559 36 H 6.130144 5.780542 4.312250 6.390228 6.560702 37 H 6.992251 4.638554 5.929339 5.349378 7.579654 38 H 3.676304 5.656463 5.115918 5.626764 3.139002 39 H 4.673869 7.271881 3.372240 7.419845 4.259033 40 H 5.013015 8.508885 2.162160 9.982414 6.291573 41 H 5.752831 9.428318 2.144633 9.837036 5.505670 42 H 1.081205 6.933266 5.137429 8.216960 3.149026 43 H 7.602629 1.080619 9.816347 2.947142 8.460822 44 H 3.135009 8.473702 6.176468 8.520969 1.081465 45 H 8.945411 2.725230 11.329838 2.165018 9.368922 46 H 7.481283 4.041489 8.876024 2.146418 7.163594 47 H 10.712489 5.065773 13.185259 3.407462 10.756795 48 H 9.543864 5.899328 11.167081 3.408624 8.917951 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074132 7.515916 8.388941 33 H 5.702754 5.023977 6.817077 6.258350 7.061799 34 H 7.053655 6.554418 8.282878 7.860892 8.644922 35 H 6.244511 4.653899 7.180334 5.843012 7.012785 36 H 7.699227 6.337751 8.754297 7.578859 8.706198 37 H 6.537067 5.503326 7.625870 6.756715 7.725883 38 H 6.923137 5.325984 7.787056 6.401854 7.563887 39 H 8.796039 7.039236 9.685842 8.115617 9.387403 40 H 11.140792 10.253492 12.380326 11.584984 12.589013 41 H 11.208835 9.502356 12.145379 10.582902 11.865026 42 H 9.154339 8.590613 10.284745 9.784700 10.576952 43 H 2.914558 4.322616 4.251000 5.322139 5.296575 44 H 9.593327 8.244736 10.320360 9.074269 10.085589 45 H 1.084897 3.404082 2.129727 3.873926 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159063 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788793 0.000000 33 H 8.382047 3.255957 0.000000 34 H 10.009085 2.600693 1.779371 0.000000 35 H 8.253037 3.058782 4.262097 4.741863 0.000000 36 H 9.983792 2.497251 4.715039 4.522361 1.776205 37 H 9.032180 2.474153 4.856143 4.871244 1.774242 38 H 8.734632 4.031691 2.595467 3.460912 3.485379 39 H 10.537642 4.316170 4.524804 4.583232 3.536800 40 H 13.947542 4.492456 6.144166 4.647957 6.436762 41 H 13.010796 5.802730 6.595948 6.117768 5.550449 42 H 11.854756 4.892612 3.584332 2.543418 6.828019 43 H 6.630578 5.142605 4.653959 5.377113 5.922959 44 H 11.073375 6.955243 4.764855 5.186555 7.110678 45 H 4.579426 6.841236 5.857503 7.035035 6.727617 46 H 4.595302 5.568494 4.590192 6.084998 3.764377 47 H 2.674648 8.952500 7.679119 9.101289 8.210237 48 H 2.674653 8.044134 6.782607 8.410894 6.042542 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982832 4.816680 0.000000 39 H 3.161982 4.703491 2.407630 0.000000 40 H 4.931711 6.133616 6.047652 4.950171 0.000000 41 H 4.514283 6.281911 4.762547 2.499037 4.299195 42 H 6.394116 7.165866 4.506810 5.344452 4.652649 43 H 6.815841 5.598878 6.651061 8.332543 9.348738 44 H 7.244159 8.325832 3.662557 4.640787 7.107314 45 H 8.026557 6.781292 7.418330 9.290117 11.169112 46 H 5.484956 4.852703 4.466876 6.038857 9.507885 47 H 9.749723 8.557206 8.798567 10.735903 13.276564 48 H 7.810225 7.145092 6.522474 8.103602 11.935215 41 42 43 44 45 41 H 0.000000 42 H 6.217609 0.000000 43 H 10.473556 7.597285 0.000000 44 H 5.767592 4.166306 9.282408 0.000000 45 H 11.639664 9.144839 2.246483 10.012252 0.000000 46 H 8.494064 8.085776 4.795917 7.557623 4.296970 47 H 13.190950 11.066843 4.697752 11.212823 2.451857 48 H 10.535540 10.230475 6.345084 9.101810 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760242 0.0623322 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4210881006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2713 1893. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000509 -0.000002902 -0.000001991 2 9 0.000000301 -0.000002245 -0.000000654 3 9 -0.000000105 0.000001160 -0.000000172 4 8 -0.000000212 0.000001315 0.000000554 5 7 -0.000000182 -0.000000963 0.000002866 6 7 0.000000154 -0.000000151 -0.000001363 7 7 -0.000000174 0.000000224 0.000003400 8 7 -0.000000183 -0.000001216 0.000005018 9 7 -0.000000259 0.000002472 -0.000000059 10 6 0.000000004 0.000000030 0.000000109 11 6 0.000000074 -0.000000349 -0.000001586 12 6 0.000000101 -0.000001302 0.000001247 13 6 -0.000000070 0.000000326 -0.000000057 14 6 0.000000054 0.000000987 -0.000002674 15 6 0.000000127 -0.000001007 -0.000001435 16 6 0.000000041 -0.000000804 -0.000000460 17 6 -0.000000188 0.000001755 0.000000386 18 6 0.000000185 -0.000001082 -0.000001272 19 6 0.000000170 -0.000000568 -0.000000392 20 6 -0.000000279 0.000002070 0.000000264 21 6 0.000000036 -0.000001859 0.000003527 22 6 0.000000374 -0.000002549 -0.000001664 23 6 -0.000000141 0.000000889 -0.000000140 24 6 0.000000131 -0.000000307 -0.000001074 25 6 -0.000000259 0.000000213 0.000004660 26 6 0.000000234 -0.000001109 -0.000001141 27 6 -0.000000086 0.000001251 -0.000000801 28 6 0.000000097 -0.000000408 -0.000000882 29 6 -0.000000185 0.000001943 -0.000000413 30 6 -0.000000082 0.000001164 -0.000000620 31 6 -0.000000313 0.000001847 -0.000000187 32 1 0.000000295 -0.000001277 -0.000001981 33 1 0.000000082 -0.000001394 0.000001339 34 1 0.000000265 -0.000002359 0.000000767 35 1 -0.000000102 0.000001918 -0.000002246 36 1 0.000000007 0.000001439 -0.000002673 37 1 0.000000138 0.000000678 -0.000003793 38 1 -0.000000267 0.000001406 0.000001681 39 1 -0.000000345 0.000002667 0.000000608 40 1 0.000000211 -0.000001483 -0.000000764 41 1 -0.000000422 0.000003198 0.000000485 42 1 0.000000201 -0.000002860 0.000003069 43 1 0.000000500 -0.000003459 -0.000001868 44 1 -0.000000451 0.000001055 0.000005589 45 1 0.000000397 -0.000002317 -0.000001483 46 1 -0.000000186 0.000001858 -0.000000601 47 1 0.000000181 -0.000001053 -0.000000987 48 1 -0.000000379 0.000003156 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005589 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 0.000000032 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -5.41D-11 DEPred=-6.48D-11 R= 8.36D-01 Trust test= 8.36D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.44010752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69130 0.30870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 0.00000 0.00000 -0.00000 0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 0.00000 -0.00000 2.53086 R5 2.65393 -0.00000 -0.00000 0.00000 -0.00000 2.65393 R6 1.84544 0.00000 -0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 -0.00000 0.00000 0.00000 2.55028 R8 2.73656 0.00000 -0.00000 0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 0.00000 -0.00000 0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 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-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 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D101 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D102 0.00215 -0.00000 -0.00000 0.00000 -0.00000 0.00214 D103 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 D104 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13971 D105 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D106 0.00075 -0.00000 0.00000 -0.00000 0.00000 0.00075 D107 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D108 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14059 D109 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D111 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13964 D112 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D113 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D114 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D115 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00021 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D122 3.14152 0.00000 -0.00000 0.00000 -0.00000 3.14152 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=-8.729423D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701761 2.561313 2 9 0 -3.564249 -1.135672 1.728418 3 9 0 -6.998799 -1.092808 -1.443571 4 8 0 -0.864752 0.296291 -1.249953 5 7 0 -2.135528 2.031952 0.742253 6 7 0 1.550927 -1.020041 0.227139 7 7 0 -1.833471 2.739985 -0.366233 8 7 0 -3.515260 3.729878 0.759083 9 7 0 8.659205 0.911936 -1.677962 10 6 0 -1.554883 -0.207050 -0.135183 11 6 0 -0.884127 -1.560258 0.255154 12 6 0 -1.433977 0.798779 1.032373 13 6 0 -3.029926 -0.450648 -0.476128 14 6 0 -0.801603 -2.504695 -0.945175 15 6 0 0.479667 -1.381919 0.865315 16 6 0 -3.962320 -0.898765 0.460000 17 6 0 -3.507816 -0.232444 -1.769784 18 6 0 2.650898 -0.965752 1.052941 19 6 0 -5.297008 -1.122090 0.166925 20 6 0 -4.838941 -0.442688 -2.115112 21 6 0 -3.139765 2.632598 1.396908 22 6 0 2.402110 -1.304607 2.359954 23 6 0 -5.712462 -0.884501 -1.134384 24 6 0 3.947698 -0.566700 0.488185 25 6 0 -2.690748 3.745948 -0.312996 26 6 0 5.110912 -0.519134 1.271042 27 6 0 4.033297 -0.222421 -0.868556 28 6 0 6.322939 -0.139908 0.719967 29 6 0 5.240467 0.158328 -1.431441 30 6 0 6.394716 0.201799 -0.638263 31 6 0 7.643031 0.593291 -1.211450 32 1 0 -1.525462 -2.012167 1.018078 33 1 0 -0.376787 1.029777 1.186574 34 1 0 -1.850137 0.392408 1.954143 35 1 0 -0.146592 -2.087120 -1.711254 36 1 0 -1.792576 -2.665222 -1.377426 37 1 0 -0.401445 -3.472644 -0.632686 38 1 0 -1.066354 1.250182 -1.305890 39 1 0 -2.801648 0.105045 -2.520011 40 1 0 -5.984063 -1.468856 0.929520 41 1 0 -5.197500 -0.270182 -3.123574 42 1 0 -3.552473 2.246626 2.318701 43 1 0 3.084732 -1.344352 3.196726 44 1 0 -2.712117 4.513934 -1.074119 45 1 0 5.076410 -0.781492 2.323173 46 1 0 3.134905 -0.257908 -1.474243 47 1 0 7.216254 -0.107005 1.334368 48 1 0 5.295648 0.422868 -2.482085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430782 0.000000 3 F 8.744292 4.675412 0.000000 4 O 4.596436 4.267141 6.292346 0.000000 5 N 5.057584 3.612147 6.180078 2.931941 0.000000 6 N 2.560016 5.332188 8.711738 3.122504 4.813518 7 N 5.914127 4.733273 6.521624 2.773269 1.349552 8 N 7.137789 4.961409 6.343897 4.780265 2.187897 9 N 9.346088 12.853363 15.787559 9.553427 11.119268 10 C 3.849722 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087690 6.363441 2.390082 3.835002 12 C 3.655490 2.960512 6.377745 2.405311 1.448123 13 C 5.008341 2.369553 4.135248 2.417581 2.906493 14 C 3.917831 4.080997 6.375505 2.818226 5.020751 15 C 1.747025 4.142323 7.832113 3.016324 4.302198 16 C 5.222227 1.350359 3.589072 3.734572 3.464959 17 C 6.249091 3.613366 3.610208 2.745099 3.649794 18 C 2.535378 6.254054 9.968217 4.388151 5.656203 19 C 6.530108 2.332573 2.343213 4.864590 4.502660 20 C 7.395732 4.108258 2.353425 4.133856 4.647238 21 C 5.939462 3.806565 6.069523 4.199986 1.340835 22 C 1.710515 6.002068 10.143410 5.125104 5.860013 23 C 7.489785 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634871 11.128085 5.188984 6.619908 25 C 7.055625 5.362889 6.576554 4.014011 2.087965 26 C 4.698509 8.709060 12.423499 6.536735 7.700556 27 C 4.972800 8.080903 11.081307 4.940183 6.762492 28 C 6.072992 9.988243 13.529879 7.465505 8.732877 29 C 6.289769 9.443631 12.303053 6.109474 7.914589 30 C 6.761451 10.323323 13.480014 7.285807 8.832913 31 C 8.185782 11.714745 14.740421 8.513053 10.075064 32 H 2.767354 2.330124 6.071437 3.302950 4.099166 33 H 3.259163 3.891359 7.434653 2.590902 2.072425 34 H 3.393799 2.307414 6.345002 3.353573 2.058697 35 H 4.382719 4.941353 6.929145 2.531639 5.190599 36 H 4.786388 3.889037 5.438899 3.106069 5.164698 37 H 3.829464 4.586891 7.060186 3.847147 5.932797 38 H 5.193307 4.597695 6.379848 0.976566 2.439096 39 H 6.457759 4.491111 4.495514 2.324046 3.846954 40 H 6.933418 2.569971 2.608190 5.837224 5.205954 41 H 8.351461 5.192149 2.596884 4.754372 5.442436 42 H 5.845066 3.433440 6.097841 4.874725 2.130494 43 H 2.445364 6.812373 11.102848 6.169529 6.683935 44 H 7.990083 6.363834 7.067368 4.607840 3.129200 45 H 4.429051 8.668342 12.652903 7.016142 7.901065 46 H 4.904638 7.477043 10.168085 4.044095 6.159040 47 H 6.771537 10.836635 14.517454 8.493764 9.611533 48 H 7.113905 9.932529 12.430978 6.283685 8.258806 6 7 8 9 10 6 N 0.000000 7 N 5.093529 0.000000 8 N 6.964980 2.252696 0.000000 9 N 7.608519 10.731199 12.731755 0.000000 10 C 3.230833 2.969177 4.488005 10.390374 0.000000 11 C 2.494415 4.447411 5.929784 10.046087 1.559951 12 C 3.586943 2.425691 3.605241 10.451366 1.545800 13 C 4.669368 3.409358 4.386124 11.829489 1.533406 14 C 3.018761 5.376486 7.009874 10.085496 2.550037 15 C 1.298392 4.884405 6.488543 8.867630 2.553567 16 C 5.519495 4.295948 4.659791 12.928743 2.574581 17 C 5.495351 3.689000 4.700555 12.221065 2.546863 18 C 1.376529 5.987996 7.756081 6.861727 4.435747 19 C 6.848960 5.214976 5.202583 14.223809 3.864204 20 C 6.830072 4.713899 5.236739 13.572990 3.841964 21 C 6.059101 2.196953 1.323571 12.313861 3.594823 22 C 2.313956 6.459951 7.932471 7.769753 4.805011 23 C 7.391139 5.364097 5.450266 14.493705 4.329297 24 C 2.453197 6.714619 8.615667 5.392295 5.549444 25 C 6.402983 1.322769 1.352565 11.777783 4.116795 26 C 3.743546 7.843914 9.629489 4.830628 6.819654 27 C 2.828233 6.591445 8.674710 4.831245 5.636118 28 C 4.877460 8.717834 10.571988 3.509213 7.924384 29 C 4.213330 7.605276 9.706551 3.509482 6.927522 30 C 5.069922 8.615071 10.611670 2.590980 7.975987 31 C 6.464218 9.753296 11.757068 1.162659 9.295188 32 H 3.327772 4.959248 6.082553 10.933730 2.142270 33 H 2.972936 2.730924 4.162127 9.479905 2.159789 34 H 4.067529 3.300840 3.916569 11.131413 2.193584 35 H 2.788834 5.287304 7.161560 9.302553 2.828770 36 H 4.057124 5.499132 6.959139 11.051068 2.764466 37 H 3.250587 6.381102 7.969265 10.119907 3.498861 38 H 3.788700 1.921181 4.050944 9.738549 1.932031 39 H 5.268544 3.538226 4.939748 11.520038 2.709102 40 H 7.580953 6.051507 5.757679 15.062949 4.726879 41 H 7.571712 5.289681 5.822837 13.981969 4.712020 42 H 6.410182 3.226026 2.152633 12.918196 4.004053 43 H 3.358003 7.318826 8.674665 7.741328 5.824182 44 H 7.105751 2.102383 2.149514 11.943449 4.950604 45 H 4.108442 8.208542 9.829325 5.631448 7.095600 46 H 2.446331 5.907606 8.069379 5.650480 4.877477 47 H 5.844272 9.638201 11.411311 3.492060 8.893954 48 H 4.841984 7.789107 9.953571 3.492752 7.268735 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901735 3.066682 0.000000 15 C 1.504671 2.906095 3.870914 2.485992 0.000000 16 C 3.155124 3.098675 1.395172 3.813615 4.486532 17 C 3.570323 3.635424 1.396258 3.628594 4.915797 18 C 3.672370 4.449741 5.905517 4.275579 2.218702 19 C 4.435459 4.400198 2.450309 4.832911 5.824537 20 C 4.744226 4.800175 2.441079 4.681957 6.168687 21 C 4.896074 2.530906 3.609256 6.110984 5.431318 22 C 3.910869 4.571900 6.187053 4.756876 2.436331 23 C 5.069545 5.082686 2.795985 5.174685 6.526001 24 C 4.938421 5.578809 7.044899 5.325994 3.582464 25 C 5.634047 3.474952 4.213439 6.560416 6.142879 26 C 6.168992 6.680527 8.326496 6.619057 4.728366 27 C 5.218581 5.877709 7.077796 5.347046 4.120562 28 C 7.360384 7.819750 9.434155 7.689214 5.975579 29 C 6.580942 7.143442 8.347627 6.620782 5.505694 30 C 7.542188 8.027195 9.448590 7.694564 6.305293 31 C 8.916341 9.352489 10.749070 8.998904 7.715452 32 H 1.094343 2.812471 2.633326 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149375 2.579340 34 H 2.762724 1.089948 2.829994 4.230683 3.124383 35 H 2.165248 4.184884 3.537964 1.091002 2.743760 36 H 2.170608 4.234976 2.692158 1.092994 3.440907 37 H 2.162975 4.699319 4.008227 1.093023 2.718731 38 H 3.220037 2.409644 2.727075 3.781443 3.745967 39 H 3.761869 3.869266 2.130343 3.645687 4.943534 40 H 5.145141 5.084882 3.426299 5.607614 6.464634 41 H 5.628968 5.707773 3.426356 5.390954 7.026907 42 H 5.086321 2.870353 3.919108 6.387114 5.615765 43 H 4.944826 5.449420 7.188714 5.797011 3.496176 44 H 6.481074 4.457951 5.010555 7.275153 6.979253 45 H 6.356979 6.822651 8.582437 6.942807 4.859620 46 H 4.565035 5.317368 6.248081 4.563339 3.713115 47 H 8.300170 8.702767 10.410580 8.673596 6.872192 48 H 7.043783 7.601354 8.608255 6.936079 6.136450 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640084 6.814343 0.000000 19 C 1.384615 2.782718 7.998667 0.000000 20 C 2.758201 1.391168 8.149101 2.424687 0.000000 21 C 3.744986 4.286241 6.826287 4.501581 4.967783 22 C 6.654360 7.289136 1.372954 8.007441 8.555814 23 C 2.367544 2.385241 8.645044 1.386527 1.385664 24 C 7.917036 7.797105 1.469654 9.266945 9.165019 25 C 4.877272 4.314792 7.252522 5.542627 5.040538 26 C 9.117316 9.143921 2.509723 10.483675 10.510541 27 C 8.133412 7.594781 2.481072 9.430600 8.962088 28 C 10.316492 10.141556 3.778462 11.674489 11.520283 29 C 9.454432 8.763540 3.760529 10.734646 10.120430 30 C 10.473091 9.976425 4.270776 11.793957 11.348635 31 C 11.819651 11.195310 5.699077 13.125817 12.557448 32 H 2.736675 3.856075 4.305599 3.967525 4.822788 33 H 4.135605 4.487381 3.628618 5.466149 5.742830 34 H 2.891524 4.123830 4.787074 4.167586 5.117536 35 H 4.548220 3.839410 4.089522 5.566473 4.988526 36 H 3.347281 3.002400 5.342222 4.128840 3.842419 37 H 4.527543 4.630489 4.294490 5.489172 5.574010 38 H 4.015341 2.893806 4.928733 5.069052 4.213438 39 H 3.351904 1.084164 6.606273 3.866821 2.148143 40 H 2.152417 3.866103 8.650485 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676442 4.781578 7.099530 4.361397 5.342855 43 H 7.572923 8.328520 2.219766 8.915305 9.581921 44 H 5.763145 4.862632 7.956963 6.323497 5.493191 45 H 9.229507 9.525895 2.744185 10.600623 10.868640 46 H 7.383942 6.649341 2.668701 8.633505 8.001692 47 H 11.240637 11.164997 4.653936 12.608530 12.543497 48 H 9.803701 8.856510 4.628107 11.027624 10.178101 21 22 23 24 25 21 C 0.000000 22 C 6.865960 0.000000 23 C 5.039464 8.844952 0.000000 24 C 7.829011 2.537098 9.800634 0.000000 25 C 2.089243 7.654408 5.589856 7.956745 0.000000 26 C 8.833058 3.023294 11.093467 1.402923 9.031389 27 C 8.045885 3.775602 9.771839 1.402355 7.827476 28 C 9.883713 4.406697 12.200161 2.424385 9.869824 29 C 9.184217 4.956927 11.006471 2.425259 8.776452 30 C 10.047737 5.215311 12.165935 2.801316 9.757687 31 C 11.279671 6.619985 13.437225 4.229636 10.841285 32 H 4.931868 4.210357 4.841042 5.685565 6.023747 33 H 3.201143 3.814242 6.125417 4.662367 3.870492 34 H 2.644258 4.596319 5.107549 6.056716 4.134341 35 H 6.394957 4.866513 5.723459 4.890033 6.515560 36 H 6.130150 5.780543 4.312256 6.390231 6.560703 37 H 6.992254 4.638556 5.929341 5.349385 7.579655 38 H 3.676305 5.656466 5.115917 5.626765 3.139003 39 H 4.673874 7.271883 3.372240 7.419849 4.259036 40 H 5.013024 8.508880 2.162160 9.982412 6.291577 41 H 5.752839 9.428319 2.144633 9.837041 5.505674 42 H 1.081205 6.933255 5.137441 8.216943 3.149026 43 H 7.602620 1.080619 9.816344 2.947142 8.460820 44 H 3.135009 8.473700 6.176471 8.520961 1.081465 45 H 8.945362 2.725230 11.329831 2.165019 9.368876 46 H 7.481310 4.041489 8.876037 2.146418 7.163629 47 H 10.712444 5.065773 13.185255 3.407462 10.756753 48 H 9.543881 5.899328 11.167094 3.408624 8.917977 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806953 6.136968 8.074133 7.515916 8.388942 33 H 5.702728 5.023983 6.817054 6.258352 7.061787 34 H 7.053633 6.554421 8.282857 7.860893 8.644912 35 H 6.244519 4.653892 7.180341 5.843007 7.012787 36 H 7.699235 6.337745 8.754305 7.578855 8.706200 37 H 6.537086 5.503319 7.625886 6.756711 7.725890 38 H 6.923126 5.325999 7.787047 6.401867 7.563888 39 H 8.796039 7.039248 9.685843 8.115630 9.387410 40 H 11.140785 10.253496 12.380320 11.584988 12.589012 41 H 11.208835 9.502368 12.145382 10.582915 11.865033 42 H 9.154303 8.590617 10.284710 9.784700 10.576934 43 H 2.914558 4.322617 4.251000 5.322139 5.296576 44 H 9.593297 8.244751 10.320331 9.074281 10.085579 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382036 3.255959 0.000000 34 H 10.009075 2.600695 1.779371 0.000000 35 H 8.253038 3.058782 4.262093 4.741862 0.000000 36 H 9.983794 2.497252 4.715036 4.522363 1.776205 37 H 9.032187 2.474152 4.856141 4.871244 1.774243 38 H 8.734633 4.031691 2.595469 3.460912 3.485379 39 H 10.537649 4.316168 4.524804 4.583231 3.536806 40 H 13.947541 4.492455 6.144167 4.647957 6.436770 41 H 13.010805 5.802728 6.595948 6.117768 5.550458 42 H 11.854737 4.892618 3.584329 2.543418 6.828024 43 H 6.630578 5.142604 4.653957 5.377107 5.922957 44 H 11.073364 6.955245 4.764855 5.186555 7.110680 45 H 4.579425 6.841239 5.857466 7.035003 6.727630 46 H 4.595302 5.568493 4.590214 6.085013 3.764361 47 H 2.674648 8.952501 7.679088 9.101262 8.210247 48 H 2.674653 8.044133 6.782619 8.410903 6.042532 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982826 4.816679 0.000000 39 H 3.161978 4.703491 2.407629 0.000000 40 H 4.931720 6.133619 6.047652 4.950171 0.000000 41 H 4.514284 6.281913 4.762546 2.499037 4.299194 42 H 6.394125 7.165871 4.506811 5.344459 4.652662 43 H 6.815841 5.598879 6.651066 8.332545 9.348732 44 H 7.244158 8.325833 3.662558 4.640789 7.107318 45 H 8.026570 6.781320 7.418312 9.290112 11.169100 46 H 5.484943 4.852682 4.466907 6.038877 9.507894 47 H 9.749734 8.557229 8.798552 10.735901 13.276555 48 H 7.810216 7.145079 6.522495 8.103620 11.935223 41 42 43 44 45 41 H 0.000000 42 H 6.217619 0.000000 43 H 10.473557 7.597273 0.000000 44 H 5.767595 4.166306 9.282408 0.000000 45 H 11.639661 9.144787 2.246483 10.012207 0.000000 46 H 8.494081 8.085798 4.795918 7.557661 4.296970 47 H 13.190950 11.066796 4.697752 11.212780 2.451857 48 H 10.535557 10.230488 6.345085 9.101840 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760240 0.0623322 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4209637043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1628 992. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000474 -0.000002863 -0.000001894 2 9 0.000000322 -0.000002215 -0.000000726 3 9 -0.000000180 0.000001156 -0.000000207 4 8 -0.000000147 0.000001380 0.000000551 5 7 0.000000009 -0.000000982 0.000002626 6 7 0.000000065 -0.000000171 -0.000001269 7 7 -0.000000296 0.000000295 0.000003590 8 7 -0.000000191 -0.000001028 0.000004778 9 7 -0.000000323 0.000002467 -0.000000009 10 6 -0.000000068 0.000000012 0.000000119 11 6 0.000000160 -0.000000374 -0.000001568 12 6 0.000000064 -0.000001299 0.000001195 13 6 -0.000000033 0.000000297 0.000000072 14 6 0.000000014 0.000001025 -0.000002613 15 6 0.000000196 -0.000000974 -0.000001556 16 6 0.000000213 -0.000000798 -0.000000383 17 6 -0.000000235 0.000001771 0.000000312 18 6 0.000000294 -0.000001023 -0.000001310 19 6 0.000000006 -0.000000564 -0.000000514 20 6 -0.000000248 0.000002070 0.000000238 21 6 0.000000076 -0.000001887 0.000003519 22 6 0.000000390 -0.000002569 -0.000001768 23 6 -0.000000035 0.000000880 -0.000000046 24 6 0.000000060 -0.000000324 -0.000001089 25 6 -0.000000258 0.000000093 0.000004726 26 6 0.000000174 -0.000001148 -0.000001208 27 6 -0.000000116 0.000001234 -0.000000628 28 6 0.000000117 -0.000000423 -0.000000959 29 6 -0.000000227 0.000001981 -0.000000446 30 6 -0.000000116 0.000001116 -0.000000441 31 6 -0.000000121 0.000001899 -0.000000327 32 1 0.000000257 -0.000001295 -0.000001977 33 1 0.000000087 -0.000001406 0.000001328 34 1 0.000000227 -0.000002373 0.000000819 35 1 -0.000000095 0.000001916 -0.000002262 36 1 -0.000000024 0.000001420 -0.000002701 37 1 0.000000151 0.000000662 -0.000003805 38 1 -0.000000257 0.000001396 0.000001676 39 1 -0.000000379 0.000002661 0.000000600 40 1 0.000000236 -0.000001480 -0.000000739 41 1 -0.000000405 0.000003193 0.000000514 42 1 0.000000137 -0.000002920 0.000003214 43 1 0.000000525 -0.000003467 -0.000001849 44 1 -0.000000465 0.000001013 0.000005648 45 1 0.000000348 -0.000002342 -0.000001467 46 1 -0.000000192 0.000001881 -0.000000631 47 1 0.000000181 -0.000001067 -0.000001002 48 1 -0.000000372 0.000003174 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005648 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 0.000000026 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -6.82D-12 DEPred=-8.73D-12 R= 7.81D-01 Trust test= 7.81D-01 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-9.96688886D-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: 0.54281 0.45719 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 -0.00000 0.00000 3.30140 R2 3.23241 -0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65393 R6 1.84544 -0.00000 -0.00000 0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 -0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 0.00000 -0.00000 2.45361 R11 2.60126 0.00000 -0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 0.00000 0.00000 -0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 -0.00000 0.00000 2.61654 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 2.62016 -0.00000 -0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 0.00000 0.00000 0.00000 0.00000 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 2.04207 0.00000 0.00000 -0.00000 0.00000 2.04207 R40 2.65114 -0.00000 -0.00000 0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 -0.00000 0.00000 -0.00000 2.65007 R42 2.04367 -0.00000 -0.00000 0.00000 -0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 0.00000 0.00000 0.00000 0.00000 2.64785 R50 2.05005 0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69913 0.00000 0.00000 -0.00000 0.00000 2.69913 A1 1.56373 -0.00000 -0.00000 0.00000 -0.00000 1.56373 A2 1.86931 0.00000 0.00000 -0.00000 0.00000 1.86931 A3 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A4 1.91096 -0.00000 0.00000 0.00000 0.00000 1.91096 A5 2.27378 -0.00000 -0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 -0.00000 0.00000 -0.00000 0.00000 1.95565 A7 1.79351 0.00000 0.00000 0.00000 0.00000 1.79351 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 1.90864 -0.00000 -0.00000 0.00000 -0.00000 1.90864 A14 1.92468 -0.00000 -0.00000 0.00000 0.00000 1.92468 A15 1.94170 -0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 0.00000 -0.00000 0.00000 -0.00000 1.96967 A17 1.85529 0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 -0.00000 0.00000 0.00000 0.00000 1.92038 A19 1.90047 -0.00000 -0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 0.00000 -0.00000 0.00000 1.87278 A21 1.94431 -0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89321 0.00000 0.00000 0.00000 0.00000 1.89321 A23 1.87753 0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 0.00000 0.00000 -0.00000 -0.00000 1.89622 A25 1.94583 0.00000 0.00000 0.00000 0.00000 1.94583 A26 1.90580 -0.00000 0.00000 -0.00000 0.00000 1.90580 A27 2.14683 -0.00000 -0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 0.00000 0.00000 0.00000 0.00000 2.10647 A29 2.02988 0.00000 -0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A31 1.93063 0.00000 0.00000 -0.00000 0.00000 1.93063 A32 1.92005 0.00000 0.00000 -0.00000 0.00000 1.92005 A33 1.89954 -0.00000 -0.00000 -0.00000 -0.00000 1.89954 A34 1.89642 -0.00000 -0.00000 0.00000 -0.00000 1.89642 A35 1.89118 -0.00000 -0.00000 -0.00000 -0.00000 1.89118 A36 1.98258 -0.00000 -0.00000 -0.00000 -0.00000 1.98258 A37 2.10891 0.00000 0.00000 -0.00000 0.00000 2.10891 A38 2.19141 -0.00000 -0.00000 0.00000 -0.00000 2.19141 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04281 0.00000 0.00000 -0.00000 -0.00000 2.04281 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 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 A44 2.09267 -0.00000 -0.00000 -0.00000 -0.00000 2.09267 A45 2.00047 -0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07748 0.00000 -0.00000 -0.00000 -0.00000 2.07748 A47 2.20524 -0.00000 0.00000 0.00000 0.00000 2.20524 A48 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 A49 2.11054 -0.00000 -0.00000 -0.00000 -0.00000 2.11054 A50 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A51 2.06654 0.00000 0.00000 -0.00000 0.00000 2.06654 A52 2.12154 -0.00000 -0.00000 -0.00000 -0.00000 2.12154 A53 2.09510 0.00000 -0.00000 0.00000 0.00000 2.09510 A54 1.92684 -0.00000 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A73 2.07364 0.00000 0.00000 -0.00000 0.00000 2.07364 A74 2.09917 -0.00000 -0.00000 -0.00000 -0.00000 2.09917 A75 2.09104 0.00000 -0.00000 0.00000 -0.00000 2.09104 A76 2.09886 -0.00000 0.00000 -0.00000 -0.00000 2.09886 A77 2.09329 0.00000 0.00000 0.00000 0.00000 2.09329 A78 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A79 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09297 -0.00000 -0.00000 0.00000 0.00000 2.09297 A81 2.09270 -0.00000 -0.00000 0.00000 -0.00000 2.09270 A82 2.09460 0.00000 0.00000 -0.00000 0.00000 2.09460 A83 2.09588 -0.00000 -0.00000 -0.00000 -0.00000 2.09588 A84 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 A85 3.14162 -0.00000 -0.00000 0.00000 -0.00000 3.14162 D1 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D2 3.12439 -0.00000 -0.00000 -0.00000 -0.00000 3.12438 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14062 0.00000 -0.00000 0.00000 -0.00000 3.14062 D5 -2.81044 -0.00000 0.00000 -0.00000 -0.00000 -2.81044 D6 -0.73040 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.660136D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701758 2.561316 2 9 0 -3.564249 -1.135668 1.728419 3 9 0 -6.998798 -1.092810 -1.443571 4 8 0 -0.864751 0.296290 -1.249952 5 7 0 -2.135529 2.031954 0.742251 6 7 0 1.550927 -1.020040 0.227141 7 7 0 -1.833471 2.739986 -0.366236 8 7 0 -3.515264 3.729876 0.759076 9 7 0 8.659204 0.911938 -1.677963 10 6 0 -1.554882 -0.207050 -0.135182 11 6 0 -0.884127 -1.560257 0.255157 12 6 0 -1.433978 0.798781 1.032373 13 6 0 -3.029925 -0.450648 -0.476128 14 6 0 -0.801603 -2.504696 -0.945171 15 6 0 0.479667 -1.381917 0.865318 16 6 0 -3.962320 -0.898764 0.460001 17 6 0 -3.507814 -0.232446 -1.769784 18 6 0 2.650898 -0.965752 1.052942 19 6 0 -5.297007 -1.122089 0.166925 20 6 0 -4.838940 -0.442691 -2.115112 21 6 0 -3.139768 2.632597 1.396903 22 6 0 2.402111 -1.304605 2.359956 23 6 0 -5.712461 -0.884502 -1.134384 24 6 0 3.947699 -0.566700 0.488186 25 6 0 -2.690750 3.745946 -0.313002 26 6 0 5.110916 -0.519149 1.271038 27 6 0 4.033294 -0.222407 -0.868551 28 6 0 6.322942 -0.139923 0.719963 29 6 0 5.240463 0.158343 -1.431438 30 6 0 6.394716 0.201800 -0.638263 31 6 0 7.643031 0.593293 -1.211451 32 1 0 -1.525462 -2.012165 1.018081 33 1 0 -0.376788 1.029779 1.186573 34 1 0 -1.850137 0.392411 1.954144 35 1 0 -0.146593 -2.087122 -1.711251 36 1 0 -1.792576 -2.665225 -1.377420 37 1 0 -0.401445 -3.472644 -0.632680 38 1 0 -1.066353 1.250181 -1.305891 39 1 0 -2.801647 0.105041 -2.520012 40 1 0 -5.984063 -1.468853 0.929520 41 1 0 -5.197498 -0.270186 -3.123575 42 1 0 -3.552477 2.246626 2.318696 43 1 0 3.084734 -1.344350 3.196727 44 1 0 -2.712120 4.513931 -1.074125 45 1 0 5.076416 -0.781520 2.323166 46 1 0 3.134899 -0.257882 -1.474236 47 1 0 7.216260 -0.107032 1.334361 48 1 0 5.295641 0.422895 -2.482079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430784 0.000000 3 F 8.744292 4.675413 0.000000 4 O 4.596436 4.267140 6.292346 0.000000 5 N 5.057585 3.612146 6.180077 2.931941 0.000000 6 N 2.560016 5.332188 8.711737 3.122503 4.813518 7 N 5.914128 4.733272 6.521624 2.773269 1.349552 8 N 7.137791 4.961405 6.343892 4.780265 2.187897 9 N 9.346088 12.853362 15.787557 9.553425 11.119268 10 C 3.849723 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087690 6.363441 2.390082 3.835002 12 C 3.655491 2.960511 6.377745 2.405311 1.448123 13 C 5.008342 2.369553 4.135248 2.417581 2.906492 14 C 3.917831 4.080996 6.375504 2.818227 5.020751 15 C 1.747025 4.142323 7.832113 3.016323 4.302198 16 C 5.222228 1.350359 3.589072 3.734572 3.464958 17 C 6.249092 3.613366 3.610208 2.745100 3.649794 18 C 2.535378 6.254054 9.968217 4.388150 5.656204 19 C 6.530109 2.332573 2.343213 4.864590 4.502658 20 C 7.395732 4.108258 2.353425 4.133857 4.647238 21 C 5.939464 3.806562 6.069519 4.199985 1.340835 22 C 1.710515 6.002069 10.143410 5.125104 5.860015 23 C 7.489786 3.587972 1.339272 4.990784 4.982160 24 C 3.975909 7.634871 11.128084 5.188983 6.619910 25 C 7.055627 5.362887 6.576551 4.014010 2.087965 26 C 4.698509 8.709063 12.423500 6.536737 7.700565 27 C 4.972800 8.080901 11.081304 4.940177 6.762484 28 C 6.072992 9.988245 13.529879 7.465506 8.732885 29 C 6.289769 9.443628 12.303050 6.109469 7.914581 30 C 6.761451 10.323323 13.480013 7.285805 8.832913 31 C 8.185782 11.714745 14.740419 8.513051 10.075064 32 H 2.767355 2.330124 6.071437 3.302950 4.099166 33 H 3.259164 3.891358 7.434653 2.590902 2.072425 34 H 3.393800 2.307414 6.345003 3.353573 2.058697 35 H 4.382719 4.941352 6.929143 2.531639 5.190599 36 H 4.786388 3.889037 5.438898 3.106071 5.164698 37 H 3.829463 4.586892 7.060186 3.847147 5.932797 38 H 5.193308 4.597695 6.379848 0.976566 2.439096 39 H 6.457760 4.491111 4.495514 2.324046 3.846955 40 H 6.933419 2.569971 2.608191 5.837224 5.205952 41 H 8.351461 5.192148 2.596884 4.754372 5.442436 42 H 5.845068 3.433436 6.097837 4.874724 2.130494 43 H 2.445364 6.812375 11.102849 6.169529 6.683937 44 H 7.990084 6.363831 7.067365 4.607840 3.129200 45 H 4.429051 8.668347 12.652905 7.016147 7.901081 46 H 4.904638 7.477038 10.168081 4.044083 6.159023 47 H 6.771536 10.836639 14.517456 8.493767 9.611545 48 H 7.113905 9.932525 12.430973 6.283677 8.258792 6 7 8 9 10 6 N 0.000000 7 N 5.093529 0.000000 8 N 6.964980 2.252696 0.000000 9 N 7.608519 10.731198 12.731756 0.000000 10 C 3.230833 2.969178 4.488004 10.390373 0.000000 11 C 2.494415 4.447411 5.929783 10.046087 1.559951 12 C 3.586943 2.425691 3.605241 10.451365 1.545800 13 C 4.669368 3.409358 4.386121 11.829487 1.533406 14 C 3.018761 5.376486 7.009872 10.085497 2.550037 15 C 1.298392 4.884405 6.488543 8.867630 2.553567 16 C 5.519495 4.295947 4.659787 12.928743 2.574581 17 C 5.495351 3.689001 4.700552 12.221063 2.546864 18 C 1.376529 5.987998 7.756084 6.861727 4.435747 19 C 6.848960 5.214976 5.202578 14.223808 3.864203 20 C 6.830072 4.713899 5.236735 13.572987 3.841964 21 C 6.059102 2.196953 1.323571 12.313862 3.594822 22 C 2.313956 6.459953 7.932475 7.769753 4.805012 23 C 7.391139 5.364096 5.450262 14.493703 4.329297 24 C 2.453197 6.714620 8.615670 5.392295 5.549444 25 C 6.402984 1.322769 1.352565 11.777783 4.116794 26 C 3.743546 7.843923 9.629502 4.830628 6.819657 27 C 2.828233 6.591435 8.674701 4.831245 5.636113 28 C 4.877460 8.717842 10.572000 3.509213 7.924386 29 C 4.213330 7.605266 9.706542 3.509482 6.927518 30 C 5.069922 8.615071 10.611672 2.590980 7.975987 31 C 6.464218 9.753295 11.757069 1.162659 9.295187 32 H 3.327772 4.959248 6.082551 10.933730 2.142270 33 H 2.972937 2.730924 4.162128 9.479905 2.159789 34 H 4.067529 3.300840 3.916568 11.131413 2.193584 35 H 2.788834 5.287304 7.161559 9.302554 2.828770 36 H 4.057125 5.499133 6.959137 11.051068 2.764467 37 H 3.250587 6.381102 7.969263 10.119907 3.498861 38 H 3.788700 1.921182 4.050943 9.738547 1.932031 39 H 5.268544 3.538227 4.939746 11.520035 2.709102 40 H 7.580953 6.051506 5.757673 15.062948 4.726879 41 H 7.571711 5.289682 5.822833 13.981966 4.712020 42 H 6.410183 3.226026 2.152633 12.918197 4.004051 43 H 3.358003 7.318827 8.674669 7.741328 5.824183 44 H 7.105751 2.102383 2.149514 11.943449 4.950604 45 H 4.108441 8.208558 9.829347 5.631448 7.095605 46 H 2.446331 5.907586 8.069360 5.650480 4.877468 47 H 5.844272 9.638214 11.411329 3.492060 8.893958 48 H 4.841985 7.789090 9.953555 3.492752 7.268729 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901735 3.066681 0.000000 15 C 1.504671 2.906095 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813614 4.486532 17 C 3.570323 3.635424 1.396258 3.628593 4.915797 18 C 3.672370 4.449742 5.905517 4.275579 2.218702 19 C 4.435458 4.400198 2.450309 4.832910 5.824537 20 C 4.744225 4.800175 2.441079 4.681956 6.168686 21 C 4.896073 2.530906 3.609253 6.110982 5.431318 22 C 3.910869 4.571902 6.187053 4.756876 2.436331 23 C 5.069545 5.082686 2.795985 5.174684 6.526001 24 C 4.938420 5.578810 7.044899 5.325994 3.582464 25 C 5.634047 3.474952 4.213437 6.560415 6.142879 26 C 6.168992 6.680534 8.326498 6.619053 4.728366 27 C 5.218581 5.877703 7.077792 5.347050 4.120562 28 C 7.360383 7.819755 9.434156 7.689212 5.975579 29 C 6.580942 7.143436 8.347623 6.620786 5.505694 30 C 7.542188 8.027195 9.448589 7.694565 6.305293 31 C 8.916340 9.352489 10.749069 8.998904 7.715452 32 H 1.094343 2.812470 2.633326 2.149632 2.107390 33 H 2.798789 1.093064 3.463434 4.149376 2.579341 34 H 2.762724 1.089948 2.829994 4.230683 3.124383 35 H 2.165248 4.184885 3.537962 1.091002 2.743760 36 H 2.170609 4.234977 2.692157 1.092994 3.440907 37 H 2.162975 4.699319 4.008227 1.093024 2.718731 38 H 3.220037 2.409644 2.727075 3.781444 3.745967 39 H 3.761869 3.869267 2.130343 3.645686 4.943534 40 H 5.145141 5.084882 3.426299 5.607614 6.464634 41 H 5.628968 5.707773 3.426356 5.390953 7.026907 42 H 5.086319 2.870353 3.919105 6.387112 5.615766 43 H 4.944826 5.449421 7.188714 5.797011 3.496176 44 H 6.481073 4.457951 5.010553 7.275152 6.979253 45 H 6.356978 6.822663 8.582441 6.942800 4.859619 46 H 4.565036 5.317354 6.248074 4.563347 3.713115 47 H 8.300169 8.702776 10.410583 8.673591 6.872191 48 H 7.043783 7.601343 8.608250 6.936084 6.136450 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640084 6.814342 0.000000 19 C 1.384615 2.782718 7.998667 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286238 6.826290 4.501577 4.967780 22 C 6.654361 7.289136 1.372954 8.007442 8.555814 23 C 2.367544 2.385241 8.645044 1.386527 1.385664 24 C 7.917036 7.797104 1.469654 9.266944 9.165018 25 C 4.877269 4.314790 7.252524 5.542624 5.040536 26 C 9.117319 9.143922 2.509723 10.483677 10.510542 27 C 8.133409 7.594777 2.481072 9.430597 8.962085 28 C 10.316494 10.141557 3.778462 11.674491 11.520283 29 C 9.454429 8.763536 3.760529 10.734643 10.120426 30 C 10.473090 9.976423 4.270776 11.793957 11.348633 31 C 11.819651 11.195308 5.699077 13.125816 12.557446 32 H 2.736675 3.856075 4.305599 3.967525 4.822788 33 H 4.135605 4.487381 3.628620 5.466149 5.742830 34 H 2.891524 4.123831 4.787075 4.167586 5.117537 35 H 4.548219 3.839409 4.089522 5.566471 4.988524 36 H 3.347281 3.002399 5.342222 4.128839 3.842418 37 H 4.527543 4.630488 4.294488 5.489172 5.574010 38 H 4.015341 2.893806 4.928733 5.069053 4.213439 39 H 3.351904 1.084164 6.606273 3.866821 2.148143 40 H 2.152417 3.866103 8.650486 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400447 1.084121 42 H 3.676438 4.781575 7.099533 4.361393 5.342852 43 H 7.572924 8.328520 2.219766 8.915306 9.581922 44 H 5.763142 4.862630 7.956966 6.323494 5.493189 45 H 9.229512 9.525899 2.744185 10.600627 10.868643 46 H 7.383936 6.649334 2.668701 8.633500 8.001686 47 H 11.240640 11.165000 4.653936 12.608533 12.543499 48 H 9.803696 8.856504 4.628107 11.027620 10.178095 21 22 23 24 25 21 C 0.000000 22 C 6.865964 0.000000 23 C 5.039460 8.844953 0.000000 24 C 7.829013 2.537098 9.800634 0.000000 25 C 2.089243 7.654411 5.589853 7.956747 0.000000 26 C 8.833070 3.023294 11.093468 1.402923 9.031401 27 C 8.045877 3.775602 9.771836 1.402355 7.827466 28 C 9.883724 4.406697 12.200162 2.424385 9.869835 29 C 9.184210 4.956927 11.006467 2.425259 8.776442 30 C 10.047739 5.215311 12.165933 2.801316 9.757687 31 C 11.279672 6.619985 13.437224 4.229636 10.841285 32 H 4.931866 4.210357 4.841042 5.685565 6.023746 33 H 3.201144 3.814244 6.125417 4.662368 3.870492 34 H 2.644258 4.596321 5.107550 6.056717 4.134341 35 H 6.394956 4.866513 5.723457 4.890033 6.515559 36 H 6.130148 5.780542 4.312255 6.390230 6.560702 37 H 6.992253 4.638555 5.929341 5.349383 7.579654 38 H 3.676305 5.656466 5.115917 5.626765 3.139003 39 H 4.673873 7.271883 3.372240 7.419848 4.259035 40 H 5.013019 8.508881 2.162160 9.982412 6.291574 41 H 5.752836 9.428319 2.144633 9.837040 5.505672 42 H 1.081205 6.933258 5.137437 8.216946 3.149026 43 H 7.602624 1.080619 9.816345 2.947142 8.460823 44 H 3.135009 8.473703 6.176469 8.520963 1.081465 45 H 8.945381 2.725230 11.329834 2.165019 9.368896 46 H 7.481293 4.041489 8.876032 2.146418 7.163609 47 H 10.712459 5.065773 13.185257 3.407462 10.756769 48 H 9.543867 5.899328 11.167089 3.408624 8.917959 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074133 7.515916 8.388942 33 H 5.702737 5.023975 6.817060 6.258346 7.061787 34 H 7.053640 6.554415 8.282862 7.860888 8.644912 35 H 6.244516 4.653897 7.180339 5.843011 7.012787 36 H 7.699232 6.337749 8.754302 7.578858 8.706201 37 H 6.537079 5.503325 7.625881 6.756716 7.725890 38 H 6.923131 5.325990 7.787051 6.401859 7.563887 39 H 8.796040 7.039244 9.685844 8.115625 9.387408 40 H 11.140787 10.253494 12.380321 11.584986 12.589011 41 H 11.208836 9.502364 12.145382 10.582911 11.865031 42 H 9.154315 8.590610 10.284720 9.784693 10.576936 43 H 2.914558 4.322616 4.251000 5.322139 5.296576 44 H 9.593309 8.244741 10.320342 9.074271 10.085579 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382036 3.255959 0.000000 34 H 10.009074 2.600695 1.779371 0.000000 35 H 8.253039 3.058782 4.262094 4.741862 0.000000 36 H 9.983794 2.497251 4.715037 4.522363 1.776205 37 H 9.032187 2.474152 4.856142 4.871244 1.774242 38 H 8.734631 4.031691 2.595468 3.460912 3.485379 39 H 10.537647 4.316168 4.524804 4.583232 3.536804 40 H 13.947541 4.492455 6.144166 4.647957 6.436768 41 H 13.010803 5.802728 6.595948 6.117768 5.550455 42 H 11.854739 4.892616 3.584330 2.543418 6.828022 43 H 6.630578 5.142604 4.653959 5.377109 5.922957 44 H 11.073364 6.955244 4.764855 5.186555 7.110679 45 H 4.579426 6.841238 5.857481 7.035015 6.727625 46 H 4.595302 5.568494 4.590198 6.085002 3.764370 47 H 2.674648 8.952501 7.679099 9.101271 8.210244 48 H 2.674653 8.044134 6.782607 8.410894 6.042538 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982828 4.816679 0.000000 39 H 3.161979 4.703491 2.407629 0.000000 40 H 4.931718 6.133619 6.047651 4.950171 0.000000 41 H 4.514284 6.281912 4.762547 2.499037 4.299195 42 H 6.394123 7.165869 4.506811 5.344457 4.652656 43 H 6.815841 5.598878 6.651066 8.332545 9.348733 44 H 7.244158 8.325832 3.662558 4.640788 7.107315 45 H 8.026565 6.781308 7.418321 9.290115 11.169104 46 H 5.484951 4.852694 4.466891 6.038869 9.507890 47 H 9.749730 8.557220 8.798558 10.735903 13.276558 48 H 7.810222 7.145088 6.522483 8.103613 11.935219 41 42 43 44 45 41 H 0.000000 42 H 6.217616 0.000000 43 H 10.473557 7.597277 0.000000 44 H 5.767593 4.166306 9.282411 0.000000 45 H 11.639664 9.144807 2.246483 10.012227 0.000000 46 H 8.494075 8.085783 4.795917 7.557640 4.296970 47 H 13.190951 11.066812 4.697752 11.212798 2.451857 48 H 10.535551 10.230475 6.345085 9.101821 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760241 0.0623322 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4210804925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3497 799. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2617 2169. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000470 -0.000002895 -0.000001941 2 9 0.000000305 -0.000002229 -0.000000728 3 9 -0.000000155 0.000001154 -0.000000192 4 8 -0.000000189 0.000001359 0.000000548 5 7 0.000000079 -0.000001017 0.000002562 6 7 0.000000126 -0.000000155 -0.000001283 7 7 -0.000000354 0.000000239 0.000003637 8 7 -0.000000175 -0.000000959 0.000004725 9 7 -0.000000285 0.000002481 -0.000000033 10 6 -0.000000038 0.000000015 0.000000130 11 6 0.000000135 -0.000000356 -0.000001543 12 6 0.000000040 -0.000001217 0.000001213 13 6 -0.000000056 0.000000306 -0.000000009 14 6 0.000000027 0.000000997 -0.000002631 15 6 0.000000161 -0.000001002 -0.000001513 16 6 0.000000163 -0.000000806 -0.000000361 17 6 -0.000000218 0.000001761 0.000000342 18 6 0.000000253 -0.000001047 -0.000001310 19 6 0.000000079 -0.000000565 -0.000000461 20 6 -0.000000263 0.000002068 0.000000260 21 6 0.000000096 -0.000001939 0.000003554 22 6 0.000000396 -0.000002544 -0.000001747 23 6 -0.000000063 0.000000897 -0.000000110 24 6 0.000000066 -0.000000324 -0.000001073 25 6 -0.000000264 0.000000113 0.000004751 26 6 0.000000226 -0.000001117 -0.000001209 27 6 -0.000000124 0.000001229 -0.000000672 28 6 0.000000109 -0.000000402 -0.000000971 29 6 -0.000000175 0.000001964 -0.000000420 30 6 -0.000000066 0.000001128 -0.000000476 31 6 -0.000000260 0.000001855 -0.000000250 32 1 0.000000274 -0.000001285 -0.000001986 33 1 0.000000081 -0.000001412 0.000001332 34 1 0.000000239 -0.000002383 0.000000809 35 1 -0.000000088 0.000001926 -0.000002263 36 1 -0.000000019 0.000001430 -0.000002693 37 1 0.000000145 0.000000668 -0.000003800 38 1 -0.000000261 0.000001407 0.000001672 39 1 -0.000000362 0.000002665 0.000000607 40 1 0.000000220 -0.000001482 -0.000000748 41 1 -0.000000413 0.000003195 0.000000509 42 1 0.000000124 -0.000002918 0.000003224 43 1 0.000000519 -0.000003461 -0.000001853 44 1 -0.000000461 0.000001016 0.000005646 45 1 0.000000355 -0.000002322 -0.000001465 46 1 -0.000000191 0.000001858 -0.000000628 47 1 0.000000162 -0.000001047 -0.000001005 48 1 -0.000000372 0.000003154 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005646 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 0.000000156 RMS 0.000000023 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 4.55D-12 DEPred=-3.66D-12 R=-1.24D+00 Trust test=-1.24D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-7.30192388D-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: 0.53194 0.46806 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 -0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 -0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 -0.00000 0.00000 0.00000 2.65393 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 -0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 -0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 -0.00000 0.00000 -0.00000 2.61654 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 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.629705D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701764 2.561314 2 9 0 -3.564248 -1.135668 1.728419 3 9 0 -6.998800 -1.092807 -1.443568 4 8 0 -0.864751 0.296288 -1.249954 5 7 0 -2.135526 2.031953 0.742250 6 7 0 1.550926 -1.020041 0.227140 7 7 0 -1.833468 2.739984 -0.366237 8 7 0 -3.515258 3.729878 0.759077 9 7 0 8.659202 0.911945 -1.677960 10 6 0 -1.554882 -0.207051 -0.135183 11 6 0 -0.884127 -1.560259 0.255155 12 6 0 -1.433976 0.798779 1.032371 13 6 0 -3.029925 -0.450648 -0.476128 14 6 0 -0.801604 -2.504698 -0.945173 15 6 0 0.479667 -1.381920 0.865316 16 6 0 -3.962320 -0.898764 0.460001 17 6 0 -3.507816 -0.232446 -1.769784 18 6 0 2.650898 -0.965754 1.052942 19 6 0 -5.297008 -1.122088 0.166927 20 6 0 -4.838941 -0.442689 -2.115111 21 6 0 -3.139763 2.632599 1.396903 22 6 0 2.402111 -1.304611 2.359954 23 6 0 -5.712463 -0.884500 -1.134382 24 6 0 3.947698 -0.566700 0.488186 25 6 0 -2.690745 3.745946 -0.313002 26 6 0 5.110913 -0.519142 1.271040 27 6 0 4.033294 -0.222412 -0.868553 28 6 0 6.322940 -0.139914 0.719966 29 6 0 5.240464 0.158339 -1.431438 30 6 0 6.394715 0.201803 -0.638261 31 6 0 7.643029 0.593298 -1.211448 32 1 0 -1.525463 -2.012167 1.018079 33 1 0 -0.376786 1.029777 1.186572 34 1 0 -1.850135 0.392410 1.954143 35 1 0 -0.146594 -2.087123 -1.711252 36 1 0 -1.792577 -2.665225 -1.377423 37 1 0 -0.401447 -3.472646 -0.632683 38 1 0 -1.066353 1.250179 -1.305892 39 1 0 -2.801648 0.105041 -2.520012 40 1 0 -5.984063 -1.468851 0.929523 41 1 0 -5.197500 -0.270184 -3.123573 42 1 0 -3.552471 2.246629 2.318697 43 1 0 3.084733 -1.344357 3.196725 44 1 0 -2.712115 4.513931 -1.074126 45 1 0 5.076413 -0.781509 2.323170 46 1 0 3.134901 -0.257893 -1.474239 47 1 0 7.216256 -0.107018 1.334365 48 1 0 5.295642 0.422887 -2.482080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430783 0.000000 3 F 8.744292 4.675412 0.000000 4 O 4.596437 4.267140 6.292346 0.000000 5 N 5.057587 3.612147 6.180077 2.931941 0.000000 6 N 2.560016 5.332187 8.711738 3.122503 4.813516 7 N 5.914130 4.733272 6.521624 2.773269 1.349552 8 N 7.137793 4.961408 6.343894 4.780265 2.187897 9 N 9.346088 12.853360 15.787558 9.553424 11.119262 10 C 3.849724 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087690 6.363441 2.390082 3.835002 12 C 3.655492 2.960512 6.377745 2.405311 1.448123 13 C 5.008342 2.369553 4.135248 2.417581 2.906493 14 C 3.917830 4.080997 6.375505 2.818226 5.020751 15 C 1.747025 4.142322 7.832113 3.016324 4.302198 16 C 5.222227 1.350359 3.589072 3.734572 3.464959 17 C 6.249092 3.613366 3.610208 2.745100 3.649794 18 C 2.535378 6.254053 9.968217 4.388150 5.656202 19 C 6.530108 2.332573 2.343213 4.864590 4.502659 20 C 7.395732 4.108258 2.353425 4.133857 4.647238 21 C 5.939465 3.806564 6.069521 4.199985 1.340835 22 C 1.710515 6.002068 10.143410 5.125105 5.860014 23 C 7.489785 3.587972 1.339272 4.990784 4.982160 24 C 3.975909 7.634870 11.128085 5.188983 6.619906 25 C 7.055628 5.362888 6.576552 4.014010 2.087965 26 C 4.698509 8.709060 12.423500 6.536735 7.700558 27 C 4.972800 8.080900 11.081305 4.940179 6.762484 28 C 6.072992 9.988242 13.529879 7.465505 8.732877 29 C 6.289769 9.443628 12.303052 6.109470 7.914579 30 C 6.761451 10.323321 13.480013 7.285804 8.832908 31 C 8.185782 11.714743 14.740420 8.513050 10.075058 32 H 2.767354 2.330124 6.071437 3.302950 4.099166 33 H 3.259166 3.891358 7.434653 2.590902 2.072425 34 H 3.393802 2.307414 6.345002 3.353573 2.058697 35 H 4.382719 4.941353 6.929145 2.531639 5.190598 36 H 4.786387 3.889038 5.438899 3.106069 5.164698 37 H 3.829462 4.586892 7.060187 3.847147 5.932797 38 H 5.193309 4.597695 6.379848 0.976566 2.439096 39 H 6.457761 4.491111 4.495514 2.324047 3.846954 40 H 6.933418 2.569971 2.608191 5.837224 5.205953 41 H 8.351461 5.192148 2.596884 4.754372 5.442436 42 H 5.845070 3.433439 6.097839 4.874724 2.130494 43 H 2.445364 6.812373 11.102848 6.169530 6.683938 44 H 7.990086 6.363833 7.067366 4.607839 3.129200 45 H 4.429051 8.668343 12.652904 7.016145 7.901071 46 H 4.904638 7.477039 10.168083 4.044087 6.159027 47 H 6.771536 10.836635 14.517455 8.493765 9.611536 48 H 7.113905 9.932525 12.430975 6.283678 8.258793 6 7 8 9 10 6 N 0.000000 7 N 5.093527 0.000000 8 N 6.964978 2.252696 0.000000 9 N 7.608519 10.731191 12.731747 0.000000 10 C 3.230832 2.969177 4.488005 10.390372 0.000000 11 C 2.494415 4.447411 5.929783 10.046087 1.559951 12 C 3.586941 2.425691 3.605241 10.451361 1.545800 13 C 4.669368 3.409357 4.386123 11.829487 1.533406 14 C 3.018762 5.376486 7.009873 10.085498 2.550037 15 C 1.298392 4.884405 6.488543 8.867630 2.553567 16 C 5.519494 4.295948 4.659789 12.928741 2.574581 17 C 5.495351 3.689000 4.700553 12.221063 2.546864 18 C 1.376529 5.987996 7.756081 6.861727 4.435747 19 C 6.848959 5.214976 5.202580 14.223807 3.864203 20 C 6.830072 4.713899 5.236736 13.572988 3.841964 21 C 6.059100 2.196953 1.323571 12.313854 3.594822 22 C 2.313956 6.459953 7.932474 7.769753 4.805012 23 C 7.391139 5.364096 5.450264 14.493703 4.329297 24 C 2.453197 6.714617 8.615665 5.392295 5.549443 25 C 6.402981 1.322769 1.352565 11.777775 4.116794 26 C 3.743546 7.843916 9.629492 4.830628 6.819655 27 C 2.828233 6.591435 8.674700 4.831245 5.636114 28 C 4.877460 8.717835 10.571989 3.509213 7.924384 29 C 4.213330 7.605265 9.706540 3.509482 6.927519 30 C 5.069922 8.615066 10.611665 2.590980 7.975985 31 C 6.464218 9.753289 11.757061 1.162659 9.295186 32 H 3.327773 4.959248 6.082553 10.933730 2.142270 33 H 2.972934 2.730924 4.162128 9.479900 2.159789 34 H 4.067527 3.300840 3.916569 11.131409 2.193584 35 H 2.788835 5.287303 7.161559 9.302556 2.828770 36 H 4.057125 5.499132 6.959138 11.051070 2.764467 37 H 3.250588 6.381101 7.969264 10.119911 3.498861 38 H 3.788699 1.921181 4.050943 9.738544 1.932031 39 H 5.268544 3.538226 4.939747 11.520036 2.709102 40 H 7.580953 6.051507 5.757676 15.062947 4.726879 41 H 7.571712 5.289681 5.822835 13.981968 4.712020 42 H 6.410180 3.226026 2.152633 12.918189 4.004052 43 H 3.358003 7.318828 8.674669 7.741328 5.824183 44 H 7.105749 2.102383 2.149514 11.943440 4.950604 45 H 4.108442 8.208549 9.829334 5.631448 7.095602 46 H 2.446331 5.907590 8.069364 5.650480 4.877471 47 H 5.844272 9.638204 11.411316 3.492060 8.893955 48 H 4.841985 7.789091 9.953555 3.492752 7.268730 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901735 3.066682 0.000000 15 C 1.504671 2.906095 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813615 4.486531 17 C 3.570323 3.635424 1.396258 3.628594 4.915797 18 C 3.672370 4.449741 5.905517 4.275579 2.218702 19 C 4.435458 4.400198 2.450309 4.832911 5.824537 20 C 4.744225 4.800175 2.441079 4.681957 6.168687 21 C 4.896073 2.530906 3.609255 6.110983 5.431318 22 C 3.910869 4.571902 6.187053 4.756876 2.436331 23 C 5.069545 5.082686 2.795985 5.174685 6.526001 24 C 4.938420 5.578807 7.044898 5.325995 3.582464 25 C 5.634047 3.474952 4.213438 6.560415 6.142879 26 C 6.168992 6.680528 8.326496 6.619056 4.728366 27 C 5.218581 5.877702 7.077793 5.347050 4.120562 28 C 7.360383 7.819750 9.434155 7.689214 5.975579 29 C 6.580942 7.143435 8.347623 6.620786 5.505694 30 C 7.542188 8.027191 9.448588 7.694566 6.305293 31 C 8.916341 9.352485 10.749068 8.998906 7.715452 32 H 1.094343 2.812471 2.633325 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149375 2.579340 34 H 2.762724 1.089948 2.829994 4.230683 3.124383 35 H 2.165248 4.184884 3.537963 1.091002 2.743760 36 H 2.170609 4.234977 2.692158 1.092994 3.440907 37 H 2.162975 4.699319 4.008227 1.093024 2.718731 38 H 3.220037 2.409644 2.727076 3.781443 3.745967 39 H 3.761869 3.869267 2.130343 3.645687 4.943534 40 H 5.145141 5.084882 3.426299 5.607615 6.464634 41 H 5.628968 5.707773 3.426356 5.390954 7.026907 42 H 5.086320 2.870353 3.919107 6.387113 5.615765 43 H 4.944826 5.449421 7.188714 5.797010 3.496176 44 H 6.481073 4.457951 5.010554 7.275152 6.979253 45 H 6.356978 6.822656 8.582438 6.942804 4.859620 46 H 4.565036 5.317357 6.248077 4.563345 3.713115 47 H 8.300169 8.702769 10.410581 8.673594 6.872191 48 H 7.043783 7.601344 8.608251 6.936084 6.136450 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640084 6.814343 0.000000 19 C 1.384615 2.782718 7.998666 0.000000 20 C 2.758201 1.391168 8.149101 2.424687 0.000000 21 C 3.744984 4.286239 6.826287 4.501580 4.967781 22 C 6.654360 7.289136 1.372954 8.007441 8.555814 23 C 2.367544 2.385241 8.645044 1.386527 1.385664 24 C 7.917035 7.797104 1.469654 9.266944 9.165018 25 C 4.877270 4.314791 7.252522 5.542625 5.040537 26 C 9.117316 9.143922 2.509723 10.483675 10.510541 27 C 8.133409 7.594778 2.481072 9.430598 8.962086 28 C 10.316491 10.141556 3.778462 11.674489 11.520283 29 C 9.454429 8.763537 3.760529 10.734644 10.120427 30 C 10.473089 9.976424 4.270776 11.793956 11.348634 31 C 11.819649 11.195309 5.699077 13.125815 12.557446 32 H 2.736675 3.856074 4.305599 3.967525 4.822788 33 H 4.135605 4.487381 3.628618 5.466149 5.742830 34 H 2.891524 4.123830 4.787073 4.167586 5.117536 35 H 4.548220 3.839410 4.089522 5.566473 4.988526 36 H 3.347282 3.002400 5.342222 4.128841 3.842419 37 H 4.527543 4.630489 4.294490 5.489173 5.574010 38 H 4.015341 2.893806 4.928733 5.069053 4.213439 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650485 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676441 4.781577 7.099530 4.361395 5.342854 43 H 7.572923 8.328521 2.219766 8.915305 9.581922 44 H 5.763144 4.862630 7.956963 6.323496 5.493189 45 H 9.229509 9.525897 2.744185 10.600624 10.868642 46 H 7.383938 6.649337 2.668701 8.633501 8.001689 47 H 11.240637 11.164998 4.653936 12.608531 12.543498 48 H 9.803697 8.856506 4.628107 11.027621 10.178098 21 22 23 24 25 21 C 0.000000 22 C 6.865963 0.000000 23 C 5.039462 8.844952 0.000000 24 C 7.829009 2.537098 9.800634 0.000000 25 C 2.089243 7.654411 5.589854 7.956743 0.000000 26 C 8.833061 3.023294 11.093467 1.402923 9.031393 27 C 8.045876 3.775602 9.771837 1.402355 7.827465 28 C 9.883714 4.406697 12.200161 2.424385 9.869825 29 C 9.184207 4.956927 11.006469 2.425259 8.776440 30 C 10.047732 5.215311 12.165933 2.801316 9.757681 31 C 11.279665 6.619985 13.437224 4.229636 10.841277 32 H 4.931868 4.210357 4.841042 5.685565 6.023747 33 H 3.201143 3.814244 6.125417 4.662364 3.870492 34 H 2.644258 4.596320 5.107549 6.056715 4.134341 35 H 6.394956 4.866513 5.723459 4.890034 6.515559 36 H 6.130149 5.780542 4.312256 6.390231 6.560702 37 H 6.992254 4.638555 5.929342 5.349385 7.579654 38 H 3.676305 5.656467 5.115917 5.626764 3.139002 39 H 4.673873 7.271884 3.372240 7.419849 4.259035 40 H 5.013022 8.508879 2.162160 9.982411 6.291576 41 H 5.752838 9.428319 2.144633 9.837041 5.505673 42 H 1.081205 6.933257 5.137439 8.216942 3.149026 43 H 7.602624 1.080619 9.816344 2.947142 8.460823 44 H 3.135009 8.473703 6.176470 8.520959 1.081465 45 H 8.945370 2.725230 11.329832 2.165019 9.368884 46 H 7.481297 4.041489 8.876034 2.146418 7.163613 47 H 10.712447 5.065773 13.185255 3.407462 10.756757 48 H 9.543867 5.899328 11.167091 3.408624 8.917960 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806953 6.136969 8.074133 7.515916 8.388942 33 H 5.702730 5.023974 6.817054 6.258344 7.061783 34 H 7.053634 6.554415 8.282857 7.860887 8.644909 35 H 6.244519 4.653896 7.180341 5.843012 7.012789 36 H 7.699234 6.337749 8.754304 7.578859 8.706202 37 H 6.537083 5.503324 7.625886 6.756716 7.725893 38 H 6.923128 5.325992 7.787047 6.401860 7.563885 39 H 8.796040 7.039246 9.685844 8.115627 9.387409 40 H 11.140785 10.253494 12.380320 11.584986 12.589010 41 H 11.208836 9.502366 12.145382 10.582913 11.865032 42 H 9.154306 8.590609 10.284711 9.784691 10.576929 43 H 2.914558 4.322616 4.251000 5.322139 5.296576 44 H 9.593300 8.244741 10.320332 9.074269 10.085573 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382031 3.255959 0.000000 34 H 10.009071 2.600696 1.779371 0.000000 35 H 8.253041 3.058782 4.262093 4.741862 0.000000 36 H 9.983796 2.497251 4.715037 4.522364 1.776205 37 H 9.032190 2.474152 4.856141 4.871245 1.774242 38 H 8.734629 4.031691 2.595468 3.460912 3.485378 39 H 10.537648 4.316168 4.524804 4.583232 3.536805 40 H 13.947540 4.492455 6.144166 4.647957 6.436770 41 H 13.010804 5.802728 6.595948 6.117768 5.550457 42 H 11.854732 4.892618 3.584329 2.543418 6.828023 43 H 6.630578 5.142604 4.653960 5.377109 5.922957 44 H 11.073357 6.955244 4.764856 5.186555 7.110678 45 H 4.579425 6.841238 5.857472 7.035008 6.727628 46 H 4.595302 5.568493 4.590201 6.085004 3.764368 47 H 2.674648 8.952501 7.679090 9.101264 8.210247 48 H 2.674653 8.044134 6.782607 8.410894 6.042538 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982827 4.816679 0.000000 39 H 3.161979 4.703491 2.407629 0.000000 40 H 4.931720 6.133620 6.047652 4.950171 0.000000 41 H 4.514284 6.281913 4.762547 2.499037 4.299195 42 H 6.394125 7.165871 4.506811 5.344458 4.652659 43 H 6.815840 5.598877 6.651067 8.332546 9.348731 44 H 7.244158 8.325832 3.662557 4.640788 7.107316 45 H 8.026568 6.781314 7.418316 9.290114 11.169101 46 H 5.484949 4.852691 4.466895 6.038873 9.507892 47 H 9.749733 8.557226 8.798554 10.735902 13.276555 48 H 7.810222 7.145087 6.522485 8.103615 11.935220 41 42 43 44 45 41 H 0.000000 42 H 6.217618 0.000000 43 H 10.473558 7.597276 0.000000 44 H 5.767593 4.166306 9.282411 0.000000 45 H 11.639663 9.144795 2.246483 10.012216 0.000000 46 H 8.494078 8.085786 4.795917 7.557644 4.296970 47 H 13.190951 11.066799 4.697752 11.212785 2.451857 48 H 10.535554 10.230475 6.345085 9.101821 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760240 0.0623322 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4211058849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3514 230. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000454 -0.000002891 -0.000001925 2 9 0.000000315 -0.000002232 -0.000000696 3 9 -0.000000122 0.000001157 -0.000000185 4 8 -0.000000196 0.000001348 0.000000561 5 7 -0.000000064 -0.000000985 0.000002723 6 7 0.000000095 -0.000000182 -0.000001261 7 7 -0.000000204 0.000000281 0.000003446 8 7 -0.000000122 -0.000001180 0.000004849 9 7 -0.000000333 0.000002459 -0.000000014 10 6 -0.000000003 0.000000026 0.000000068 11 6 0.000000148 -0.000000373 -0.000001564 12 6 0.000000082 -0.000001311 0.000001207 13 6 -0.000000023 0.000000326 0.000000019 14 6 0.000000033 0.000001013 -0.000002639 15 6 0.000000219 -0.000000976 -0.000001543 16 6 0.000000118 -0.000000809 -0.000000374 17 6 -0.000000233 0.000001764 0.000000307 18 6 0.000000205 -0.000001041 -0.000001367 19 6 0.000000078 -0.000000566 -0.000000467 20 6 -0.000000261 0.000002066 0.000000264 21 6 -0.000000031 -0.000001796 0.000003569 22 6 0.000000410 -0.000002550 -0.000001709 23 6 -0.000000102 0.000000889 -0.000000110 24 6 0.000000104 -0.000000306 -0.000001084 25 6 -0.000000314 0.000000163 0.000004763 26 6 0.000000172 -0.000001139 -0.000001188 27 6 -0.000000121 0.000001231 -0.000000657 28 6 0.000000091 -0.000000438 -0.000000857 29 6 -0.000000274 0.000001964 -0.000000458 30 6 -0.000000157 0.000001117 -0.000000509 31 6 -0.000000047 0.000001924 -0.000000338 32 1 0.000000262 -0.000001289 -0.000001971 33 1 0.000000098 -0.000001399 0.000001332 34 1 0.000000230 -0.000002377 0.000000815 35 1 -0.000000102 0.000001921 -0.000002245 36 1 -0.000000018 0.000001430 -0.000002690 37 1 0.000000143 0.000000673 -0.000003797 38 1 -0.000000267 0.000001400 0.000001679 39 1 -0.000000352 0.000002665 0.000000610 40 1 0.000000226 -0.000001480 -0.000000753 41 1 -0.000000410 0.000003193 0.000000512 42 1 0.000000171 -0.000002899 0.000003136 43 1 0.000000525 -0.000003460 -0.000001847 44 1 -0.000000449 0.000001022 0.000005624 45 1 0.000000359 -0.000002344 -0.000001484 46 1 -0.000000182 0.000001883 -0.000000614 47 1 0.000000209 -0.000001068 -0.000001002 48 1 -0.000000360 0.000003177 -0.000000134 ------------------------------------------------------------------- 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 0.000000141 RMS 0.000000017 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= 2.32D-11 DEPred=-1.63D-12 R=-1.42D+01 Trust test=-1.42D+01 RLast= 1.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-5.11474454D-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: 0.50940 0.49060 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 0.00000 0.00000 -0.00000 0.00000 3.23241 R3 2.55181 0.00000 0.00000 -0.00000 0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 0.00000 -0.00000 2.53086 R5 2.65393 0.00000 -0.00000 0.00000 0.00000 2.65393 R6 1.84544 0.00000 -0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 0.00000 0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 0.00000 0.00000 2.50119 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 2.06801 0.00000 0.00000 -0.00000 0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 -0.00000 -0.00000 2.61654 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 2.62016 -0.00000 -0.00000 0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 R36 2.61853 0.00000 0.00000 -0.00000 -0.00000 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 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65114 -0.00000 -0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 -0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 0.00000 0.00000 -0.00000 0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 0.00000 -0.00000 0.00000 0.00000 2.64785 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69913 0.00000 0.00000 0.00000 0.00000 2.69913 A1 1.56373 -0.00000 0.00000 0.00000 0.00000 1.56373 A2 1.86931 0.00000 0.00000 0.00000 0.00000 1.86931 A3 2.09774 -0.00000 -0.00000 0.00000 -0.00000 2.09774 A4 1.91096 0.00000 0.00000 -0.00000 0.00000 1.91096 A5 2.27378 -0.00000 -0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 -0.00000 -0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 -0.00000 0.00000 -0.00000 1.79351 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 1.90864 -0.00000 -0.00000 -0.00000 -0.00000 1.90864 A14 1.92468 -0.00000 -0.00000 0.00000 0.00000 1.92468 A15 1.94170 -0.00000 0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 0.00000 -0.00000 0.00000 0.00000 1.96967 A17 1.85529 0.00000 -0.00000 0.00000 0.00000 1.85529 A18 1.92038 -0.00000 -0.00000 0.00000 0.00000 1.92038 A19 1.90047 0.00000 0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 -0.00000 -0.00000 0.00000 0.00000 1.94431 A22 1.89321 0.00000 -0.00000 0.00000 0.00000 1.89321 A23 1.87753 0.00000 -0.00000 0.00000 0.00000 1.87753 A24 1.89622 0.00000 0.00000 -0.00000 -0.00000 1.89622 A25 1.94583 0.00000 0.00000 -0.00000 -0.00000 1.94583 A26 1.90580 -0.00000 0.00000 -0.00000 -0.00000 1.90580 A27 2.14683 -0.00000 0.00000 -0.00000 0.00000 2.14683 A28 2.10647 0.00000 -0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 0.00000 -0.00000 0.00000 0.00000 2.02988 A30 1.92527 -0.00000 -0.00000 -0.00000 -0.00000 1.92527 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 -0.00000 -0.00000 0.00000 -0.00000 1.92005 A33 1.89954 0.00000 0.00000 -0.00000 0.00000 1.89954 A34 1.89642 0.00000 -0.00000 0.00000 0.00000 1.89642 A35 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A36 1.98258 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0.00000 -0.00000 0.00000 0.00000 2.07364 A74 2.09917 -0.00000 0.00000 -0.00000 -0.00000 2.09917 A75 2.09104 -0.00000 -0.00000 -0.00000 -0.00000 2.09104 A76 2.09886 0.00000 0.00000 0.00000 0.00000 2.09886 A77 2.09329 -0.00000 -0.00000 -0.00000 -0.00000 2.09329 A78 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A79 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A80 2.09297 -0.00000 -0.00000 -0.00000 -0.00000 2.09297 A81 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A82 2.09460 0.00000 -0.00000 0.00000 0.00000 2.09460 A83 2.09588 0.00000 0.00000 -0.00000 -0.00000 2.09588 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00703 -0.00000 -0.00000 0.00000 0.00000 0.00703 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 3.14062 0.00000 -0.00000 -0.00000 -0.00000 3.14062 D5 -2.81044 -0.00000 -0.00000 0.00000 0.00000 -2.81044 D6 -0.73040 0.00000 -0.00000 0.00000 0.00000 -0.73040 D7 1.39089 0.00000 -0.00000 0.00000 0.00000 1.39089 D8 3.10532 -0.00000 -0.00000 0.00000 0.00000 3.10532 D9 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D10 -0.98487 -0.00000 -0.00000 0.00000 0.00000 -0.98487 D11 1.10143 -0.00000 -0.00000 0.00000 0.00000 1.10143 D12 -3.12233 0.00000 -0.00000 0.00000 0.00000 -3.12233 D13 2.11175 -0.00000 -0.00000 0.00000 0.00000 2.11175 D14 -2.08515 -0.00000 -0.00000 0.00000 0.00000 -2.08514 D15 -0.02572 -0.00000 -0.00000 0.00000 0.00000 -0.02572 D16 -0.00529 0.00000 -0.00000 0.00000 0.00000 -0.00529 D17 -3.13950 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D18 -3.10565 0.00000 0.00000 -0.00000 -0.00000 -3.10565 D19 0.04334 0.00000 0.00000 -0.00000 -0.00000 0.04334 D20 -0.00805 0.00000 0.00000 -0.00000 0.00000 -0.00805 D21 -3.12406 0.00000 0.00000 -0.00000 -0.00000 -3.12406 D22 0.00504 -0.00000 -0.00000 0.00000 -0.00000 0.00504 D23 -3.13749 -0.00000 -0.00000 0.00000 0.00000 -3.13749 D24 0.00514 0.00000 -0.00000 0.00000 -0.00000 0.00514 D25 -3.14132 0.00000 -0.00000 0.00000 -0.00000 -3.14132 D26 0.00782 -0.00000 0.00000 -0.00000 -0.00000 0.00782 D27 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D30 -0.92382 0.00000 -0.00000 0.00000 0.00000 -0.92382 D31 1.24464 -0.00000 -0.00000 0.00000 0.00000 1.24464 D32 -2.99030 0.00000 -0.00000 0.00000 0.00000 -2.99030 D33 -2.99436 -0.00000 -0.00000 0.00000 0.00000 -2.99436 D34 -0.82589 -0.00000 -0.00000 0.00000 0.00000 -0.82589 D35 1.22236 0.00000 -0.00000 0.00000 0.00000 1.22236 D36 1.17278 0.00000 -0.00000 0.00000 0.00000 1.17278 D37 -2.94194 -0.00000 -0.00000 0.00000 0.00000 -2.94194 D38 -0.89369 0.00000 -0.00000 0.00000 0.00000 -0.89369 D39 1.16673 0.00000 0.00000 -0.00000 -0.00000 1.16673 D40 -0.91777 -0.00000 0.00000 -0.00000 -0.00000 -0.91777 D41 -3.01880 -0.00000 0.00000 -0.00000 -0.00000 -3.01880 D42 -3.06523 0.00000 0.00000 -0.00000 -0.00000 -3.06523 D43 1.13345 0.00000 0.00000 -0.00000 -0.00000 1.13345 D44 -0.96758 0.00000 0.00000 -0.00000 -0.00000 -0.96758 D45 -0.95882 -0.00000 0.00000 -0.00000 -0.00000 -0.95882 D46 -3.04332 -0.00000 0.00000 -0.00000 -0.00000 -3.04332 D47 1.13883 -0.00000 0.00000 -0.00000 -0.00000 1.13883 D48 -3.09552 0.00000 0.00000 -0.00000 -0.00000 -3.09552 D49 0.05007 0.00000 0.00000 -0.00000 0.00000 0.05007 D50 1.12704 0.00000 0.00000 -0.00000 -0.00000 1.12704 D51 -2.01055 0.00000 0.00000 -0.00000 0.00000 -2.01055 D52 -0.98595 -0.00000 0.00000 -0.00000 0.00000 -0.98595 D53 2.15964 -0.00000 0.00000 -0.00000 0.00000 2.15964 D54 1.12689 0.00000 -0.00000 0.00000 0.00000 1.12689 D55 -0.97567 0.00000 -0.00000 0.00000 0.00000 -0.97567 D56 -3.06442 0.00000 -0.00000 0.00000 0.00000 -3.06442 D57 -1.06918 -0.00000 -0.00000 0.00000 0.00000 -1.06918 D58 3.11144 -0.00000 -0.00000 0.00000 0.00000 3.11144 D59 1.02269 -0.00000 -0.00000 0.00000 0.00000 1.02269 D60 -3.11721 0.00000 -0.00000 0.00000 0.00000 -3.11721 D61 1.06342 0.00000 -0.00000 0.00000 0.00000 1.06342 D62 -1.02534 0.00000 -0.00000 0.00000 0.00000 -1.02534 D63 1.91815 0.00000 -0.00000 0.00000 0.00000 1.91815 D64 -1.25074 0.00000 -0.00000 0.00000 0.00000 -1.25074 D65 -2.18492 0.00000 -0.00000 0.00000 0.00000 -2.18492 D66 0.92937 0.00000 -0.00000 0.00000 0.00000 0.92937 D67 -0.11976 0.00000 -0.00000 0.00000 0.00000 -0.11976 D68 2.99453 -0.00000 -0.00000 0.00000 0.00000 2.99453 D69 -0.00176 0.00000 0.00000 -0.00000 0.00000 -0.00176 D70 3.14074 0.00000 0.00000 -0.00000 0.00000 3.14074 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 -3.14149 -0.00000 -0.00000 0.00000 -0.00000 -3.14149 D74 0.00842 -0.00000 -0.00000 0.00000 -0.00000 0.00842 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 0.00300 0.00000 -0.00000 0.00000 0.00000 0.00300 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 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D86 3.13869 -0.00000 0.00000 0.00000 0.00000 3.13870 D87 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D88 -0.00188 0.00000 0.00000 -0.00000 0.00000 -0.00188 D89 -3.11790 0.00000 0.00000 -0.00000 0.00000 -3.11789 D90 0.02396 0.00000 0.00000 -0.00000 0.00000 0.02396 D91 0.02264 0.00000 0.00000 -0.00000 0.00000 0.02264 D92 -3.11870 0.00000 0.00000 -0.00000 0.00000 -3.11869 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 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 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 3.13805 -0.00000 -0.00000 -0.00000 -0.00000 3.13805 D101 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D102 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D103 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.13971 0.00000 0.00000 -0.00000 0.00000 -3.13971 D105 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D106 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D107 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D108 -3.14059 0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D109 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D111 3.13964 -0.00000 -0.00000 0.00000 -0.00000 3.13964 D112 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D113 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D114 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D115 3.14041 -0.00000 0.00000 -0.00000 0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D122 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 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 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.957253D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701764 2.561314 2 9 0 -3.564248 -1.135668 1.728419 3 9 0 -6.998800 -1.092807 -1.443568 4 8 0 -0.864751 0.296287 -1.249954 5 7 0 -2.135525 2.031953 0.742249 6 7 0 1.550926 -1.020042 0.227140 7 7 0 -1.833468 2.739984 -0.366238 8 7 0 -3.515257 3.729879 0.759075 9 7 0 8.659201 0.911946 -1.677960 10 6 0 -1.554882 -0.207052 -0.135183 11 6 0 -0.884128 -1.560259 0.255155 12 6 0 -1.433976 0.798779 1.032371 13 6 0 -3.029925 -0.450648 -0.476128 14 6 0 -0.801605 -2.504698 -0.945172 15 6 0 0.479667 -1.381920 0.865317 16 6 0 -3.962320 -0.898763 0.460002 17 6 0 -3.507816 -0.232447 -1.769784 18 6 0 2.650897 -0.965754 1.052942 19 6 0 -5.297008 -1.122088 0.166928 20 6 0 -4.838941 -0.442690 -2.115111 21 6 0 -3.139762 2.632600 1.396902 22 6 0 2.402111 -1.304611 2.359955 23 6 0 -5.712463 -0.884500 -1.134382 24 6 0 3.947698 -0.566700 0.488186 25 6 0 -2.690745 3.745946 -0.313003 26 6 0 5.110914 -0.519146 1.271040 27 6 0 4.033293 -0.222409 -0.868552 28 6 0 6.322940 -0.139917 0.719965 29 6 0 5.240462 0.158343 -1.431437 30 6 0 6.394714 0.201804 -0.638261 31 6 0 7.643028 0.593299 -1.211448 32 1 0 -1.525463 -2.012167 1.018080 33 1 0 -0.376786 1.029777 1.186571 34 1 0 -1.850135 0.392410 1.954142 35 1 0 -0.146594 -2.087124 -1.711252 36 1 0 -1.792577 -2.665226 -1.377422 37 1 0 -0.401447 -3.472647 -0.632682 38 1 0 -1.066352 1.250179 -1.305893 39 1 0 -2.801648 0.105040 -2.520012 40 1 0 -5.984063 -1.468851 0.929523 41 1 0 -5.197500 -0.270185 -3.123573 42 1 0 -3.552471 2.246630 2.318696 43 1 0 3.084733 -1.344357 3.196726 44 1 0 -2.712114 4.513931 -1.074127 45 1 0 5.076414 -0.781515 2.323168 46 1 0 3.134899 -0.257887 -1.474237 47 1 0 7.216257 -0.107024 1.334364 48 1 0 5.295640 0.422894 -2.482078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430783 0.000000 3 F 8.744292 4.675412 0.000000 4 O 4.596437 4.267140 6.292346 0.000000 5 N 5.057587 3.612147 6.180078 2.931941 0.000000 6 N 2.560016 5.332187 8.711738 3.122503 4.813516 7 N 5.914131 4.733272 6.521624 2.773269 1.349552 8 N 7.137793 4.961408 6.343895 4.780265 2.187897 9 N 9.346088 12.853360 15.787557 9.553423 11.119260 10 C 3.849724 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087690 6.363441 2.390082 3.835002 12 C 3.655493 2.960512 6.377745 2.405311 1.448123 13 C 5.008342 2.369553 4.135248 2.417581 2.906493 14 C 3.917830 4.080997 6.375505 2.818226 5.020751 15 C 1.747025 4.142322 7.832113 3.016324 4.302198 16 C 5.222227 1.350359 3.589072 3.734572 3.464959 17 C 6.249092 3.613366 3.610208 2.745100 3.649794 18 C 2.535378 6.254053 9.968217 4.388150 5.656202 19 C 6.530108 2.332573 2.343213 4.864590 4.502659 20 C 7.395732 4.108258 2.353425 4.133857 4.647238 21 C 5.939465 3.806564 6.069522 4.199985 1.340835 22 C 1.710515 6.002068 10.143410 5.125105 5.860014 23 C 7.489785 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634869 11.128084 5.188983 6.619905 25 C 7.055629 5.362888 6.576553 4.014010 2.087965 26 C 4.698509 8.709060 12.423500 6.536736 7.700559 27 C 4.972800 8.080899 11.081304 4.940177 6.762481 28 C 6.072992 9.988243 13.529879 7.465505 8.732878 29 C 6.289769 9.443627 12.303051 6.109468 7.914576 30 C 6.761451 10.323320 13.480013 7.285804 8.832907 31 C 8.185782 11.714743 14.740419 8.513050 10.075057 32 H 2.767354 2.330124 6.071437 3.302950 4.099166 33 H 3.259166 3.891358 7.434653 2.590902 2.072425 34 H 3.393802 2.307414 6.345002 3.353573 2.058697 35 H 4.382719 4.941353 6.929145 2.531639 5.190598 36 H 4.786387 3.889038 5.438899 3.106069 5.164698 37 H 3.829462 4.586892 7.060187 3.847147 5.932797 38 H 5.193310 4.597695 6.379849 0.976566 2.439096 39 H 6.457761 4.491111 4.495514 2.324046 3.846955 40 H 6.933418 2.569971 2.608191 5.837224 5.205953 41 H 8.351461 5.192148 2.596884 4.754372 5.442436 42 H 5.845070 3.433439 6.097840 4.874724 2.130494 43 H 2.445364 6.812373 11.102848 6.169530 6.683938 44 H 7.990087 6.363833 7.067367 4.607839 3.129200 45 H 4.429051 8.668344 12.652904 7.016146 7.901074 46 H 4.904638 7.477037 10.168082 4.044084 6.159022 47 H 6.771537 10.836636 14.517455 8.493765 9.611537 48 H 7.113905 9.932524 12.430974 6.283676 8.258788 6 7 8 9 10 6 N 0.000000 7 N 5.093526 0.000000 8 N 6.964977 2.252696 0.000000 9 N 7.608519 10.731190 12.731745 0.000000 10 C 3.230832 2.969177 4.488005 10.390371 0.000000 11 C 2.494415 4.447411 5.929784 10.046087 1.559951 12 C 3.586941 2.425691 3.605241 10.451360 1.545800 13 C 4.669368 3.409358 4.386123 11.829486 1.533406 14 C 3.018762 5.376485 7.009873 10.085499 2.550037 15 C 1.298392 4.884405 6.488543 8.867630 2.553567 16 C 5.519494 4.295948 4.659789 12.928741 2.574581 17 C 5.495351 3.689000 4.700553 12.221062 2.546864 18 C 1.376529 5.987996 7.756081 6.861727 4.435747 19 C 6.848959 5.214976 5.202581 14.223807 3.864203 20 C 6.830072 4.713899 5.236737 13.572988 3.841964 21 C 6.059099 2.196953 1.323571 12.313852 3.594822 22 C 2.313956 6.459953 7.932474 7.769753 4.805012 23 C 7.391139 5.364097 5.450265 14.493703 4.329297 24 C 2.453197 6.714616 8.615664 5.392296 5.549443 25 C 6.402981 1.322769 1.352565 11.777773 4.116794 26 C 3.743546 7.843917 9.629493 4.830628 6.819656 27 C 2.828233 6.591431 8.674696 4.831245 5.636113 28 C 4.877460 8.717835 10.571990 3.509213 7.924384 29 C 4.213330 7.605261 9.706536 3.509482 6.927517 30 C 5.069922 8.615064 10.611663 2.590980 7.975985 31 C 6.464218 9.753287 11.757059 1.162659 9.295185 32 H 3.327773 4.959248 6.082553 10.933730 2.142270 33 H 2.972934 2.730924 4.162128 9.479899 2.159789 34 H 4.067527 3.300840 3.916569 11.131408 2.193584 35 H 2.788835 5.287303 7.161559 9.302556 2.828770 36 H 4.057125 5.499132 6.959138 11.051070 2.764467 37 H 3.250589 6.381101 7.969264 10.119911 3.498861 38 H 3.788699 1.921181 4.050943 9.738543 1.932031 39 H 5.268544 3.538226 4.939747 11.520036 2.709102 40 H 7.580952 6.051507 5.757677 15.062947 4.726879 41 H 7.571712 5.289681 5.822835 13.981967 4.712020 42 H 6.410180 3.226026 2.152633 12.918188 4.004052 43 H 3.358003 7.318828 8.674669 7.741328 5.824183 44 H 7.105748 2.102383 2.149514 11.943438 4.950604 45 H 4.108442 8.208552 9.829337 5.631448 7.095603 46 H 2.446331 5.907585 8.069358 5.650480 4.877468 47 H 5.844272 9.638206 11.411318 3.492060 8.893956 48 H 4.841984 7.789086 9.953549 3.492752 7.268728 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901735 3.066682 0.000000 15 C 1.504671 2.906094 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813615 4.486531 17 C 3.570323 3.635424 1.396258 3.628594 4.915797 18 C 3.672370 4.449740 5.905517 4.275579 2.218702 19 C 4.435458 4.400198 2.450309 4.832911 5.824537 20 C 4.744225 4.800175 2.441079 4.681957 6.168687 21 C 4.896073 2.530906 3.609255 6.110984 5.431318 22 C 3.910869 4.571902 6.187053 4.756876 2.436331 23 C 5.069545 5.082686 2.795985 5.174685 6.526001 24 C 4.938420 5.578806 7.044898 5.325995 3.582464 25 C 5.634047 3.474952 4.213438 6.560415 6.142879 26 C 6.168992 6.680529 8.326497 6.619055 4.728366 27 C 5.218581 5.877700 7.077792 5.347051 4.120562 28 C 7.360383 7.819750 9.434155 7.689214 5.975579 29 C 6.580941 7.143433 8.347622 6.620787 5.505694 30 C 7.542188 8.027190 9.448588 7.694566 6.305293 31 C 8.916341 9.352484 10.749068 8.998906 7.715452 32 H 1.094343 2.812471 2.633325 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149375 2.579340 34 H 2.762724 1.089948 2.829994 4.230683 3.124383 35 H 2.165248 4.184884 3.537964 1.091002 2.743760 36 H 2.170609 4.234977 2.692158 1.092994 3.440907 37 H 2.162975 4.699319 4.008227 1.093024 2.718731 38 H 3.220037 2.409644 2.727076 3.781443 3.745967 39 H 3.761869 3.869267 2.130343 3.645687 4.943534 40 H 5.145141 5.084882 3.426299 5.607615 6.464633 41 H 5.628968 5.707773 3.426356 5.390954 7.026907 42 H 5.086321 2.870353 3.919107 6.387114 5.615765 43 H 4.944826 5.449421 7.188714 5.797010 3.496176 44 H 6.481073 4.457951 5.010554 7.275152 6.979253 45 H 6.356978 6.822658 8.582439 6.942803 4.859620 46 H 4.565035 5.317353 6.248075 4.563347 3.713115 47 H 8.300169 8.702770 10.410581 8.673594 6.872191 48 H 7.043783 7.601341 8.608249 6.936085 6.136450 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640083 6.814343 0.000000 19 C 1.384615 2.782718 7.998666 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744985 4.286240 6.826287 4.501580 4.967782 22 C 6.654360 7.289136 1.372954 8.007441 8.555814 23 C 2.367544 2.385241 8.645044 1.386527 1.385664 24 C 7.917034 7.797104 1.469654 9.266944 9.165018 25 C 4.877271 4.314791 7.252521 5.542625 5.040537 26 C 9.117317 9.143922 2.509723 10.483675 10.510542 27 C 8.133408 7.594777 2.481072 9.430597 8.962085 28 C 10.316492 10.141557 3.778462 11.674489 11.520283 29 C 9.454428 8.763536 3.760529 10.734643 10.120426 30 C 10.473089 9.976423 4.270776 11.793956 11.348633 31 C 11.819649 11.195308 5.699077 13.125815 12.557446 32 H 2.736675 3.856074 4.305599 3.967525 4.822787 33 H 4.135605 4.487381 3.628617 5.466149 5.742830 34 H 2.891524 4.123830 4.787073 4.167586 5.117536 35 H 4.548220 3.839410 4.089522 5.566473 4.988526 36 H 3.347282 3.002400 5.342222 4.128841 3.842419 37 H 4.527543 4.630489 4.294490 5.489173 5.574010 38 H 4.015341 2.893806 4.928733 5.069053 4.213439 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650485 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676441 4.781577 7.099530 4.361396 5.342854 43 H 7.572923 8.328521 2.219766 8.915305 9.581922 44 H 5.763144 4.862631 7.956963 6.323496 5.493190 45 H 9.229509 9.525898 2.744185 10.600625 10.868643 46 H 7.383937 6.649335 2.668701 8.633500 8.001688 47 H 11.240638 11.164999 4.653936 12.608531 12.543498 48 H 9.803695 8.856505 4.628107 11.027620 10.178097 21 22 23 24 25 21 C 0.000000 22 C 6.865963 0.000000 23 C 5.039462 8.844952 0.000000 24 C 7.829008 2.537098 9.800634 0.000000 25 C 2.089243 7.654411 5.589855 7.956742 0.000000 26 C 8.833062 3.023294 11.093467 1.402923 9.031394 27 C 8.045873 3.775602 9.771836 1.402355 7.827462 28 C 9.883715 4.406697 12.200161 2.424385 9.869826 29 C 9.184204 4.956927 11.006468 2.425259 8.776436 30 C 10.047731 5.215311 12.165933 2.801316 9.757679 31 C 11.279663 6.619985 13.437223 4.229637 10.841275 32 H 4.931868 4.210357 4.841042 5.685565 6.023747 33 H 3.201143 3.814244 6.125417 4.662364 3.870492 34 H 2.644258 4.596320 5.107549 6.056714 4.134341 35 H 6.394956 4.866512 5.723459 4.890034 6.515559 36 H 6.130149 5.780542 4.312256 6.390231 6.560702 37 H 6.992254 4.638555 5.929342 5.349386 7.579654 38 H 3.676305 5.656467 5.115917 5.626763 3.139002 39 H 4.673874 7.271884 3.372240 7.419849 4.259036 40 H 5.013022 8.508879 2.162160 9.982411 6.291576 41 H 5.752838 9.428319 2.144633 9.837041 5.505673 42 H 1.081205 6.933257 5.137440 8.216941 3.149026 43 H 7.602623 1.080619 9.816344 2.947142 8.460823 44 H 3.135009 8.473703 6.176470 8.520958 1.081465 45 H 8.945373 2.725230 11.329833 2.165019 9.368888 46 H 7.481292 4.041489 8.876033 2.146418 7.163607 47 H 10.712449 5.065773 13.185255 3.407462 10.756759 48 H 9.543862 5.899328 11.167090 3.408624 8.917954 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806953 6.136969 8.074133 7.515916 8.388942 33 H 5.702731 5.023972 6.817054 6.258342 7.061782 34 H 7.053635 6.554413 8.282857 7.860885 8.644908 35 H 6.244518 4.653897 7.180341 5.843012 7.012789 36 H 7.699234 6.337750 8.754304 7.578859 8.706202 37 H 6.537082 5.503326 7.625885 6.756718 7.725893 38 H 6.923129 5.325989 7.787048 6.401857 7.563884 39 H 8.796040 7.039245 9.685844 8.115626 9.387408 40 H 11.140785 10.253493 12.380320 11.584985 12.589010 41 H 11.208836 9.502365 12.145382 10.582912 11.865032 42 H 9.154307 8.590606 10.284711 9.784688 10.576928 43 H 2.914558 4.322616 4.251000 5.322139 5.296576 44 H 9.593301 8.244737 10.320333 9.074265 10.085571 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382030 3.255959 0.000000 34 H 10.009070 2.600696 1.779371 0.000000 35 H 8.253041 3.058782 4.262093 4.741862 0.000000 36 H 9.983796 2.497251 4.715036 4.522364 1.776205 37 H 9.032191 2.474152 4.856141 4.871244 1.774243 38 H 8.734628 4.031691 2.595469 3.460912 3.485378 39 H 10.537647 4.316168 4.524804 4.583232 3.536805 40 H 13.947539 4.492455 6.144166 4.647957 6.436770 41 H 13.010803 5.802728 6.595948 6.117768 5.550457 42 H 11.854730 4.892618 3.584329 2.543418 6.828023 43 H 6.630578 5.142604 4.653960 5.377109 5.922957 44 H 11.073355 6.955244 4.764855 5.186555 7.110678 45 H 4.579426 6.841238 5.857475 7.035010 6.727627 46 H 4.595302 5.568493 4.590197 6.085001 3.764370 47 H 2.674648 8.952501 7.679092 9.101265 8.210246 48 H 2.674653 8.044134 6.782604 8.410891 6.042539 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982827 4.816679 0.000000 39 H 3.161978 4.703491 2.407629 0.000000 40 H 4.931720 6.133619 6.047652 4.950171 0.000000 41 H 4.514284 6.281913 4.762547 2.499037 4.299195 42 H 6.394125 7.165871 4.506811 5.344458 4.652660 43 H 6.815840 5.598878 6.651068 8.332546 9.348731 44 H 7.244158 8.325832 3.662557 4.640788 7.107317 45 H 8.026567 6.781312 7.418318 9.290115 11.169102 46 H 5.484950 4.852694 4.466891 6.038871 9.507890 47 H 9.749732 8.557225 8.798555 10.735903 13.276555 48 H 7.810223 7.145090 6.522481 8.103614 11.935219 41 42 43 44 45 41 H 0.000000 42 H 6.217618 0.000000 43 H 10.473558 7.597275 0.000000 44 H 5.767594 4.166306 9.282411 0.000000 45 H 11.639663 9.144798 2.246483 10.012219 0.000000 46 H 8.494077 8.085781 4.795917 7.557638 4.296970 47 H 13.190951 11.066801 4.697752 11.212787 2.451857 48 H 10.535553 10.230470 6.345085 9.101815 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760240 0.0623322 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4211252476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2244. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2417 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1628 992. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 1 cycles NFock= 1 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 0.000000458 -0.000002887 -0.000001932 2 9 0.000000320 -0.000002243 -0.000000670 3 9 -0.000000112 0.000001162 -0.000000184 4 8 -0.000000195 0.000001366 0.000000577 5 7 -0.000000216 -0.000000917 0.000002854 6 7 0.000000013 -0.000000192 -0.000001272 7 7 -0.000000106 0.000000299 0.000003362 8 7 -0.000000182 -0.000001323 0.000005041 9 7 -0.000000280 0.000002457 -0.000000036 10 6 -0.000000000 0.000000034 0.000000035 11 6 0.000000146 -0.000000387 -0.000001570 12 6 0.000000122 -0.000001373 0.000001207 13 6 -0.000000023 0.000000322 0.000000036 14 6 0.000000037 0.000001019 -0.000002646 15 6 0.000000263 -0.000000951 -0.000001556 16 6 0.000000110 -0.000000801 -0.000000430 17 6 -0.000000228 0.000001771 0.000000319 18 6 0.000000169 -0.000001036 -0.000001371 19 6 0.000000085 -0.000000576 -0.000000451 20 6 -0.000000249 0.000002079 0.000000253 21 6 -0.000000038 -0.000001767 0.000003530 22 6 0.000000395 -0.000002575 -0.000001651 23 6 -0.000000137 0.000000877 -0.000000110 24 6 0.000000141 -0.000000293 -0.000001104 25 6 -0.000000262 0.000000181 0.000004678 26 6 0.000000199 -0.000001071 -0.000001126 27 6 -0.000000048 0.000001200 -0.000000762 28 6 0.000000096 -0.000000343 -0.000000968 29 6 -0.000000134 0.000001896 -0.000000384 30 6 -0.000000094 0.000001155 -0.000000621 31 6 -0.000000323 0.000001845 -0.000000202 32 1 0.000000264 -0.000001291 -0.000001970 33 1 0.000000097 -0.000001390 0.000001333 34 1 0.000000233 -0.000002367 0.000000807 35 1 -0.000000110 0.000001916 -0.000002238 36 1 -0.000000008 0.000001429 -0.000002685 37 1 0.000000142 0.000000677 -0.000003802 38 1 -0.000000264 0.000001374 0.000001685 39 1 -0.000000355 0.000002669 0.000000613 40 1 0.000000227 -0.000001483 -0.000000755 41 1 -0.000000413 0.000003197 0.000000511 42 1 0.000000205 -0.000002874 0.000003062 43 1 0.000000537 -0.000003466 -0.000001840 44 1 -0.000000454 0.000001050 0.000005600 45 1 0.000000345 -0.000002296 -0.000001468 46 1 -0.000000189 0.000001835 -0.000000615 47 1 0.000000185 -0.000001029 -0.000000977 48 1 -0.000000372 0.000003119 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005600 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 0.000000299 RMS 0.000000068 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 Trust test= 0.00D+00 RLast= 6.35D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.35297802D-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: 0.15071 0.84929 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 0.00000 -0.00000 3.23241 R3 2.55181 0.00000 -0.00000 0.00000 0.00000 2.55181 R4 2.53086 -0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 -0.00000 -0.00000 0.00000 0.00000 2.65393 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 -0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 -0.00000 -0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 0.00000 0.00000 0.00000 0.00000 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 0.00000 -0.00000 0.00000 0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 -0.00000 -0.00000 0.00000 0.00000 2.64785 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69913 -0.00000 -0.00000 0.00000 0.00000 2.69914 A1 1.56373 -0.00000 -0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 -0.00000 0.00000 -0.00000 1.86931 A3 2.09774 0.00000 0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 0.00000 -0.00000 0.00000 0.00000 1.91096 A5 2.27378 -0.00000 0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90864 0.00000 0.00000 -0.00000 -0.00000 1.90864 A14 1.92468 0.00000 -0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 -0.00000 -0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 0.00000 -0.00000 0.00000 0.00000 1.92038 A19 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 0.00000 0.00000 0.00000 0.00000 1.87278 A21 1.94431 0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 -0.00000 -0.00000 0.00000 0.00000 1.89321 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 -0.00000 0.00000 0.00000 0.00000 1.89622 A25 1.94583 -0.00000 0.00000 0.00000 0.00000 1.94583 A26 1.90580 0.00000 0.00000 0.00000 0.00000 1.90580 A27 2.14683 0.00000 -0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 -0.00000 0.00000 0.00000 0.00000 2.10647 A29 2.02988 -0.00000 -0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92005 0.00000 0.00000 0.00000 0.00000 1.92005 A33 1.89954 -0.00000 -0.00000 0.00000 0.00000 1.89954 A34 1.89642 -0.00000 -0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 -0.00000 -0.00000 -0.00000 -0.00000 1.89118 A36 1.98258 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-3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 -0.00000 0.00000 0.00000 3.14041 D116 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00021 D118 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 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=-5.664447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701755 2.561316 2 9 0 -3.564249 -1.135669 1.728418 3 9 0 -6.998797 -1.092810 -1.443573 4 8 0 -0.864751 0.296293 -1.249951 5 7 0 -2.135531 2.031953 0.742253 6 7 0 1.550928 -1.020040 0.227140 7 7 0 -1.833473 2.739987 -0.366232 8 7 0 -3.515269 3.729874 0.759079 9 7 0 8.659206 0.911931 -1.677965 10 6 0 -1.554882 -0.207049 -0.135181 11 6 0 -0.884126 -1.560256 0.255156 12 6 0 -1.433979 0.798781 1.032374 13 6 0 -3.029925 -0.450647 -0.476128 14 6 0 -0.801603 -2.504694 -0.945172 15 6 0 0.479668 -1.381916 0.865317 16 6 0 -3.962320 -0.898764 0.460000 17 6 0 -3.507814 -0.232445 -1.769784 18 6 0 2.650899 -0.965750 1.052942 19 6 0 -5.297007 -1.122090 0.166924 20 6 0 -4.838939 -0.442690 -2.115113 21 6 0 -3.139771 2.632595 1.396905 22 6 0 2.402112 -1.304603 2.359956 23 6 0 -5.712460 -0.884502 -1.134386 24 6 0 3.947700 -0.566700 0.488185 25 6 0 -2.690754 3.745946 -0.312998 26 6 0 5.110915 -0.519143 1.271039 27 6 0 4.033296 -0.222414 -0.868554 28 6 0 6.322942 -0.139918 0.719964 29 6 0 5.240466 0.158334 -1.431440 30 6 0 6.394718 0.201796 -0.638264 31 6 0 7.643033 0.593288 -1.211452 32 1 0 -1.525461 -2.012165 1.018080 33 1 0 -0.376789 1.029780 1.186575 34 1 0 -1.850138 0.392410 1.954145 35 1 0 -0.146593 -2.087118 -1.711252 36 1 0 -1.792575 -2.665223 -1.377422 37 1 0 -0.401443 -3.472642 -0.632682 38 1 0 -1.066353 1.250184 -1.305889 39 1 0 -2.801646 0.105044 -2.520011 40 1 0 -5.984063 -1.468855 0.929519 41 1 0 -5.197497 -0.270184 -3.123576 42 1 0 -3.552481 2.246622 2.318697 43 1 0 3.084734 -1.344348 3.196727 44 1 0 -2.712124 4.513932 -1.074121 45 1 0 5.076414 -0.781508 2.323169 46 1 0 3.134903 -0.257894 -1.474240 47 1 0 7.216259 -0.107023 1.334363 48 1 0 5.295645 0.422880 -2.482083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430784 0.000000 3 F 8.744292 4.675413 0.000000 4 O 4.596435 4.267140 6.292346 0.000000 5 N 5.057584 3.612145 6.180076 2.931941 0.000000 6 N 2.560016 5.332189 8.711737 3.122504 4.813520 7 N 5.914127 4.733271 6.521623 2.773269 1.349552 8 N 7.137790 4.961404 6.343889 4.780264 2.187897 9 N 9.346088 12.853364 15.787558 9.553427 11.119274 10 C 3.849722 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087690 6.363441 2.390082 3.835002 12 C 3.655489 2.960511 6.377745 2.405311 1.448123 13 C 5.008341 2.369553 4.135248 2.417581 2.906492 14 C 3.917832 4.080996 6.375503 2.818227 5.020751 15 C 1.747025 4.142323 7.832113 3.016323 4.302199 16 C 5.222227 1.350359 3.589072 3.734571 3.464957 17 C 6.249091 3.613366 3.610208 2.745100 3.649793 18 C 2.535378 6.254055 9.968217 4.388150 5.656206 19 C 6.530109 2.332573 2.343213 4.864590 4.502658 20 C 7.395732 4.108258 2.353425 4.133857 4.647238 21 C 5.939462 3.806560 6.069518 4.199985 1.340835 22 C 1.710515 6.002070 10.143410 5.125103 5.860015 23 C 7.489786 3.587972 1.339272 4.990784 4.982159 24 C 3.975909 7.634872 11.128085 5.188984 6.619913 25 C 7.055625 5.362885 6.576549 4.014010 2.087965 26 C 4.698509 8.709063 12.423500 6.536736 7.700564 27 C 4.972800 8.080903 11.081305 4.940181 6.762492 28 C 6.072992 9.988246 13.529879 7.465506 8.732886 29 C 6.289769 9.443631 12.303052 6.109472 7.914590 30 C 6.761451 10.323324 13.480014 7.285807 8.832918 31 C 8.185782 11.714747 14.740420 8.513053 10.075070 32 H 2.767355 2.330124 6.071437 3.302950 4.099165 33 H 3.259162 3.891358 7.434653 2.590901 2.072425 34 H 3.393799 2.307413 6.345003 3.353573 2.058697 35 H 4.382720 4.941352 6.929142 2.531639 5.190599 36 H 4.786388 3.889036 5.438897 3.106071 5.164698 37 H 3.829465 4.586892 7.060185 3.847147 5.932797 38 H 5.193306 4.597694 6.379848 0.976566 2.439096 39 H 6.457759 4.491112 4.495514 2.324047 3.846955 40 H 6.933419 2.569971 2.608191 5.837224 5.205951 41 H 8.351461 5.192148 2.596884 4.754372 5.442436 42 H 5.845067 3.433434 6.097835 4.874724 2.130494 43 H 2.445364 6.812375 11.102849 6.169528 6.683937 44 H 7.990083 6.363830 7.067363 4.607840 3.129200 45 H 4.429050 8.668346 12.652904 7.016144 7.901077 46 H 4.904639 7.477041 10.168082 4.044089 6.159035 47 H 6.771536 10.836639 14.517455 8.493766 9.611544 48 H 7.113905 9.932528 12.430975 6.283682 8.258804 6 7 8 9 10 6 N 0.000000 7 N 5.093531 0.000000 8 N 6.964983 2.252696 0.000000 9 N 7.608519 10.731205 12.731765 0.000000 10 C 3.230834 2.969178 4.488004 10.390375 0.000000 11 C 2.494415 4.447412 5.929782 10.046087 1.559951 12 C 3.586945 2.425691 3.605241 10.451370 1.545800 13 C 4.669368 3.409357 4.386120 11.829489 1.533406 14 C 3.018760 5.376487 7.009871 10.085496 2.550037 15 C 1.298392 4.884406 6.488544 8.867631 2.553567 16 C 5.519495 4.295947 4.659785 12.928744 2.574581 17 C 5.495351 3.689001 4.700550 12.221064 2.546864 18 C 1.376529 5.987999 7.756086 6.861727 4.435748 19 C 6.848960 5.214975 5.202575 14.223809 3.864203 20 C 6.830071 4.713899 5.236733 13.572989 3.841964 21 C 6.059104 2.196953 1.323571 12.313869 3.594821 22 C 2.313956 6.459953 7.932475 7.769753 4.805012 23 C 7.391139 5.364096 5.450259 14.493704 4.329297 24 C 2.453197 6.714623 8.615674 5.392296 5.549445 25 C 6.402986 1.322769 1.352565 11.777792 4.116794 26 C 3.743546 7.843922 9.629502 4.830628 6.819657 27 C 2.828234 6.591444 8.674711 4.831245 5.636117 28 C 4.877460 8.717843 10.572002 3.509213 7.924386 29 C 4.213330 7.605276 9.706553 3.509482 6.927522 30 C 5.069922 8.615076 10.611679 2.590980 7.975988 31 C 6.464218 9.753301 11.757077 1.162659 9.295189 32 H 3.327772 4.959248 6.082551 10.933730 2.142270 33 H 2.972940 2.730924 4.162128 9.479910 2.159789 34 H 4.067531 3.300840 3.916568 11.131417 2.193584 35 H 2.788834 5.287305 7.161558 9.302554 2.828770 36 H 4.057124 5.499133 6.959135 11.051068 2.764467 37 H 3.250585 6.381102 7.969263 10.119905 3.498861 38 H 3.788701 1.921182 4.050943 9.738551 1.932031 39 H 5.268544 3.538227 4.939746 11.520037 2.709102 40 H 7.580953 6.051505 5.757671 15.062950 4.726879 41 H 7.571711 5.289681 5.822831 13.981967 4.712020 42 H 6.410185 3.226026 2.152633 12.918205 4.004051 43 H 3.358003 7.318827 8.674669 7.741328 5.824182 44 H 7.105753 2.102383 2.149514 11.943458 4.950603 45 H 4.108441 8.208553 9.829342 5.631448 7.095603 46 H 2.446331 5.907599 8.069374 5.650480 4.877473 47 H 5.844272 9.638212 11.411329 3.492060 8.893957 48 H 4.841985 7.789104 9.953570 3.492752 7.268733 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901735 3.066681 0.000000 15 C 1.504671 2.906095 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813614 4.486532 17 C 3.570322 3.635424 1.396258 3.628592 4.915797 18 C 3.672370 4.449744 5.905518 4.275578 2.218702 19 C 4.435458 4.400197 2.450309 4.832909 5.824537 20 C 4.744225 4.800175 2.441079 4.681956 6.168686 21 C 4.896072 2.530906 3.609252 6.110982 5.431319 22 C 3.910869 4.571902 6.187053 4.756876 2.436331 23 C 5.069544 5.082686 2.795985 5.174684 6.526001 24 C 4.938420 5.578812 7.044899 5.325993 3.582464 25 C 5.634046 3.474952 4.213436 6.560415 6.142880 26 C 6.168992 6.680533 8.326497 6.619054 4.728366 27 C 5.218581 5.877709 7.077795 5.347048 4.120562 28 C 7.360383 7.819756 9.434156 7.689212 5.975579 29 C 6.580942 7.143443 8.347625 6.620783 5.505694 30 C 7.542188 8.027198 9.448590 7.694564 6.305293 31 C 8.916341 9.352493 10.749071 8.998904 7.715452 32 H 1.094343 2.812470 2.633326 2.149632 2.107390 33 H 2.798789 1.093064 3.463434 4.149376 2.579342 34 H 2.762724 1.089948 2.829994 4.230683 3.124383 35 H 2.165248 4.184885 3.537962 1.091002 2.743760 36 H 2.170609 4.234977 2.692157 1.092994 3.440907 37 H 2.162975 4.699319 4.008226 1.093024 2.718731 38 H 3.220037 2.409644 2.727075 3.781444 3.745967 39 H 3.761869 3.869267 2.130344 3.645686 4.943533 40 H 5.145141 5.084881 3.426299 5.607613 6.464634 41 H 5.628968 5.707773 3.426356 5.390952 7.026906 42 H 5.086319 2.870353 3.919104 6.387111 5.615766 43 H 4.944826 5.449421 7.188714 5.797011 3.496176 44 H 6.481073 4.457951 5.010553 7.275152 6.979253 45 H 6.356978 6.822659 8.582439 6.942802 4.859619 46 H 4.565036 5.317363 6.248078 4.563343 3.713116 47 H 8.300169 8.702775 10.410582 8.673592 6.872191 48 H 7.043783 7.601352 8.608253 6.936081 6.136450 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640085 6.814342 0.000000 19 C 1.384615 2.782718 7.998667 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744980 4.286237 6.826292 4.501575 4.967778 22 C 6.654361 7.289135 1.372954 8.007442 8.555814 23 C 2.367544 2.385241 8.645044 1.386527 1.385664 24 C 7.917036 7.797104 1.469654 9.266945 9.165018 25 C 4.877268 4.314790 7.252526 5.542622 5.040535 26 C 9.117318 9.143921 2.509722 10.483676 10.510541 27 C 8.133411 7.594778 2.481072 9.430599 8.962086 28 C 10.316494 10.141557 3.778462 11.674491 11.520283 29 C 9.454431 8.763538 3.760529 10.734645 10.120427 30 C 10.473091 9.976424 4.270776 11.793958 11.348634 31 C 11.819652 11.195310 5.699077 13.125817 12.557447 32 H 2.736675 3.856075 4.305599 3.967525 4.822788 33 H 4.135605 4.487381 3.628622 5.466149 5.742830 34 H 2.891524 4.123831 4.787076 4.167586 5.117537 35 H 4.548218 3.839407 4.089522 5.566470 4.988523 36 H 3.347280 3.002399 5.342222 4.128838 3.842417 37 H 4.527543 4.630488 4.294488 5.489172 5.574009 38 H 4.015341 2.893806 4.928733 5.069052 4.213439 39 H 3.351904 1.084164 6.606273 3.866821 2.148142 40 H 2.152417 3.866103 8.650486 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400446 1.084121 42 H 3.676436 4.781574 7.099535 4.361390 5.342850 43 H 7.572924 8.328520 2.219766 8.915306 9.581921 44 H 5.763141 4.862629 7.956967 6.323493 5.493187 45 H 9.229510 9.525897 2.744184 10.600625 10.868642 46 H 7.383940 6.649337 2.668701 8.633502 8.001689 47 H 11.240640 11.164999 4.653936 12.608533 12.543498 48 H 9.803699 8.856507 4.628107 11.027623 10.178098 21 22 23 24 25 21 C 0.000000 22 C 6.865964 0.000000 23 C 5.039458 8.844953 0.000000 24 C 7.829017 2.537098 9.800634 0.000000 25 C 2.089243 7.654411 5.589852 7.956750 0.000000 26 C 8.833070 3.023293 11.093468 1.402923 9.031401 27 C 8.045886 3.775602 9.771837 1.402355 7.827476 28 C 9.883725 4.406697 12.200161 2.424385 9.869836 29 C 9.184220 4.956927 11.006469 2.425259 8.776453 30 C 10.047745 5.215311 12.165934 2.801316 9.757694 31 C 11.279679 6.619985 13.437225 4.229637 10.841293 32 H 4.931866 4.210357 4.841043 5.685565 6.023746 33 H 3.201144 3.814244 6.125416 4.662371 3.870492 34 H 2.644258 4.596321 5.107550 6.056719 4.134341 35 H 6.394955 4.866513 5.723456 4.890033 6.515559 36 H 6.130147 5.780543 4.312254 6.390230 6.560702 37 H 6.992252 4.638555 5.929341 5.349382 7.579654 38 H 3.676305 5.656466 5.115917 5.626766 3.139003 39 H 4.673872 7.271883 3.372240 7.419848 4.259035 40 H 5.013017 8.508881 2.162160 9.982413 6.291572 41 H 5.752835 9.428318 2.144633 9.837040 5.505671 42 H 1.081205 6.933259 5.137435 8.216950 3.149026 43 H 7.602624 1.080619 9.816345 2.947142 8.460823 44 H 3.135009 8.473703 6.176467 8.520967 1.081465 45 H 8.945377 2.725229 11.329833 2.165019 9.368891 46 H 7.481306 4.041489 8.876034 2.146418 7.163623 47 H 10.712459 5.065772 13.185256 3.407462 10.756769 48 H 9.543880 5.899328 11.167092 3.408624 8.917975 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074133 7.515916 8.388942 33 H 5.702736 5.023982 6.817061 6.258353 7.061792 34 H 7.053639 6.554421 8.282863 7.860894 8.644916 35 H 6.244517 4.653894 7.180340 5.843009 7.012787 36 H 7.699233 6.337747 8.754303 7.578857 8.706200 37 H 6.537080 5.503320 7.625881 6.756711 7.725887 38 H 6.923130 5.325996 7.787050 6.401865 7.563890 39 H 8.796039 7.039245 9.685843 8.115627 9.387409 40 H 11.140787 10.253495 12.380322 11.584987 12.589012 41 H 11.208835 9.502365 12.145381 10.582912 11.865032 42 H 9.154315 8.590618 10.284722 9.784702 10.576942 43 H 2.914558 4.322616 4.251000 5.322139 5.296575 44 H 9.593309 8.244752 10.320343 9.074283 10.085587 45 H 1.084897 3.404082 2.129727 3.873926 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382041 3.255959 0.000000 34 H 10.009078 2.600694 1.779371 0.000000 35 H 8.253039 3.058782 4.262094 4.741862 0.000000 36 H 9.983794 2.497251 4.715037 4.522363 1.776205 37 H 9.032184 2.474152 4.856142 4.871244 1.774242 38 H 8.734635 4.031691 2.595468 3.460912 3.485379 39 H 10.537648 4.316169 4.524804 4.583233 3.536803 40 H 13.947542 4.492455 6.144166 4.647957 6.436767 41 H 13.010803 5.802728 6.595948 6.117768 5.550454 42 H 11.854746 4.892615 3.584330 2.543418 6.828021 43 H 6.630578 5.142604 4.653959 5.377109 5.922958 44 H 11.073373 6.955244 4.764856 5.186555 7.110679 45 H 4.579426 6.841238 5.857477 7.035011 6.727627 46 H 4.595302 5.568494 4.590209 6.085010 3.764366 47 H 2.674648 8.952501 7.679098 9.101270 8.210245 48 H 2.674653 8.044134 6.782617 8.410901 6.042535 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982829 4.816679 0.000000 39 H 3.161979 4.703490 2.407630 0.000000 40 H 4.931717 6.133619 6.047651 4.950171 0.000000 41 H 4.514283 6.281912 4.762547 2.499037 4.299195 42 H 6.394121 7.165868 4.506811 5.344457 4.652653 43 H 6.815841 5.598878 6.651065 8.332545 9.348733 44 H 7.244158 8.325832 3.662558 4.640788 7.107313 45 H 8.026566 6.781311 7.418317 9.290113 11.169103 46 H 5.484947 4.852687 4.466900 6.038872 9.507892 47 H 9.749731 8.557221 8.798557 10.735902 13.276557 48 H 7.810220 7.145082 6.522491 8.103616 11.935221 41 42 43 44 45 41 H 0.000000 42 H 6.217615 0.000000 43 H 10.473557 7.597277 0.000000 44 H 5.767592 4.166306 9.282410 0.000000 45 H 11.639662 9.144803 2.246482 10.012222 0.000000 46 H 8.494077 8.085795 4.795918 7.557655 4.296970 47 H 13.190950 11.066811 4.697751 11.212797 2.451857 48 H 10.535553 10.230487 6.345085 9.101837 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760242 0.0623322 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4210435935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3690 2953. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 4 cycles NFock= 4 Conv=0.89D-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 0.000000461 -0.000002907 -0.000001959 2 9 0.000000304 -0.000002233 -0.000000695 3 9 -0.000000120 0.000001160 -0.000000179 4 8 -0.000000197 0.000001342 0.000000566 5 7 -0.000000048 -0.000001036 0.000002751 6 7 0.000000099 -0.000000168 -0.000001268 7 7 -0.000000240 0.000000257 0.000003457 8 7 -0.000000148 -0.000001130 0.000004870 9 7 -0.000000288 0.000002481 -0.000000039 10 6 0.000000003 0.000000034 0.000000086 11 6 0.000000124 -0.000000361 -0.000001546 12 6 0.000000093 -0.000001299 0.000001219 13 6 -0.000000046 0.000000319 -0.000000011 14 6 0.000000042 0.000000993 -0.000002649 15 6 0.000000209 -0.000000977 -0.000001520 16 6 0.000000095 -0.000000817 -0.000000377 17 6 -0.000000233 0.000001761 0.000000321 18 6 0.000000186 -0.000001057 -0.000001360 19 6 0.000000115 -0.000000563 -0.000000430 20 6 -0.000000267 0.000002066 0.000000267 21 6 0.000000016 -0.000001804 0.000003522 22 6 0.000000400 -0.000002548 -0.000001694 23 6 -0.000000110 0.000000894 -0.000000145 24 6 0.000000117 -0.000000318 -0.000001073 25 6 -0.000000300 0.000000179 0.000004741 26 6 0.000000220 -0.000001131 -0.000001180 27 6 -0.000000102 0.000001253 -0.000000720 28 6 0.000000099 -0.000000431 -0.000000903 29 6 -0.000000200 0.000001971 -0.000000418 30 6 -0.000000104 0.000001144 -0.000000561 31 6 -0.000000243 0.000001857 -0.000000235 32 1 0.000000273 -0.000001279 -0.000001981 33 1 0.000000087 -0.000001398 0.000001335 34 1 0.000000241 -0.000002374 0.000000803 35 1 -0.000000097 0.000001921 -0.000002254 36 1 -0.000000008 0.000001433 -0.000002684 37 1 0.000000139 0.000000678 -0.000003799 38 1 -0.000000266 0.000001394 0.000001681 39 1 -0.000000350 0.000002665 0.000000613 40 1 0.000000217 -0.000001481 -0.000000753 41 1 -0.000000413 0.000003193 0.000000505 42 1 0.000000168 -0.000002899 0.000003146 43 1 0.000000521 -0.000003459 -0.000001846 44 1 -0.000000452 0.000001027 0.000005620 45 1 0.000000378 -0.000002333 -0.000001482 46 1 -0.000000189 0.000001872 -0.000000609 47 1 0.000000185 -0.000001061 -0.000001000 48 1 -0.000000372 0.000003170 -0.000000131 ------------------------------------------------------------------- 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 0.000000043 RMS 0.000000011 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= 4.50D-11 DEPred=-5.66D-12 R=-7.95D+00 Trust test=-7.95D+00 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-3.34752572D-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: 0.89535 0.10465 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 0.00000 -0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 -0.00000 -0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 -0.00000 0.00000 0.00000 2.55028 R8 2.73656 0.00000 -0.00000 0.00000 0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 -0.00000 -0.00000 -0.00000 2.60126 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 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.024546D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701769 2.561312 2 9 0 -3.564247 -1.135666 1.728420 3 9 0 -6.998801 -1.092805 -1.443564 4 8 0 -0.864752 0.296285 -1.249956 5 7 0 -2.135523 2.031953 0.742248 6 7 0 1.550926 -1.020042 0.227140 7 7 0 -1.833467 2.739983 -0.366240 8 7 0 -3.515253 3.729879 0.759076 9 7 0 8.659200 0.911951 -1.677957 10 6 0 -1.554882 -0.207053 -0.135184 11 6 0 -0.884128 -1.560260 0.255154 12 6 0 -1.433974 0.798779 1.032369 13 6 0 -3.029926 -0.450648 -0.476128 14 6 0 -0.801605 -2.504700 -0.945173 15 6 0 0.479666 -1.381922 0.865316 16 6 0 -3.962320 -0.898762 0.460003 17 6 0 -3.507817 -0.232447 -1.769783 18 6 0 2.650897 -0.965756 1.052941 19 6 0 -5.297008 -1.122085 0.166930 20 6 0 -4.838943 -0.442690 -2.115110 21 6 0 -3.139758 2.632600 1.396903 22 6 0 2.402110 -1.304614 2.359954 23 6 0 -5.712464 -0.884499 -1.134380 24 6 0 3.947697 -0.566701 0.488186 25 6 0 -2.690743 3.745946 -0.313004 26 6 0 5.110913 -0.519143 1.271041 27 6 0 4.033293 -0.222410 -0.868552 28 6 0 6.322938 -0.139913 0.719967 29 6 0 5.240462 0.158343 -1.431436 30 6 0 6.394713 0.201806 -0.638260 31 6 0 7.643028 0.593303 -1.211446 32 1 0 -1.525464 -2.012168 1.018078 33 1 0 -0.376783 1.029775 1.186568 34 1 0 -1.850133 0.392410 1.954141 35 1 0 -0.146594 -2.087126 -1.711253 36 1 0 -1.792578 -2.665226 -1.377424 37 1 0 -0.401449 -3.472648 -0.632683 38 1 0 -1.066353 1.250177 -1.305895 39 1 0 -2.801650 0.105038 -2.520012 40 1 0 -5.984064 -1.468848 0.929526 41 1 0 -5.197502 -0.270185 -3.123572 42 1 0 -3.552465 2.246631 2.318697 43 1 0 3.084733 -1.344362 3.196725 44 1 0 -2.712113 4.513930 -1.074129 45 1 0 5.076412 -0.781511 2.323170 46 1 0 3.134900 -0.257890 -1.474237 47 1 0 7.216255 -0.107017 1.334366 48 1 0 5.295641 0.422893 -2.482078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430782 0.000000 3 F 8.744291 4.675412 0.000000 4 O 4.596439 4.267140 6.292346 0.000000 5 N 5.057589 3.612146 6.180077 2.931941 0.000000 6 N 2.560016 5.332186 8.711738 3.122503 4.813514 7 N 5.914133 4.733271 6.521623 2.773269 1.349552 8 N 7.137794 4.961407 6.343895 4.780265 2.187897 9 N 9.346088 12.853358 15.787558 9.553423 11.119255 10 C 3.849725 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835002 12 C 3.655494 2.960512 6.377745 2.405311 1.448123 13 C 5.008342 2.369553 4.135248 2.417581 2.906493 14 C 3.917829 4.080998 6.375506 2.818226 5.020751 15 C 1.747025 4.142322 7.832113 3.016325 4.302197 16 C 5.222227 1.350359 3.589072 3.734572 3.464959 17 C 6.249092 3.613366 3.610208 2.745100 3.649794 18 C 2.535378 6.254051 9.968217 4.388151 5.656200 19 C 6.530108 2.332573 2.343213 4.864590 4.502659 20 C 7.395732 4.108258 2.353425 4.133856 4.647238 21 C 5.939466 3.806564 6.069523 4.199986 1.340835 22 C 1.710515 6.002067 10.143409 5.125107 5.860014 23 C 7.489785 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634868 11.128085 5.188983 6.619903 25 C 7.055631 5.362887 6.576552 4.014011 2.087965 26 C 4.698509 8.709058 12.423499 6.536736 7.700555 27 C 4.972800 8.080898 11.081305 4.940178 6.762479 28 C 6.072992 9.988240 13.529879 7.465505 8.732873 29 C 6.289769 9.443626 12.303052 6.109468 7.914574 30 C 6.761451 10.323319 13.480014 7.285804 8.832903 31 C 8.185782 11.714741 14.740420 8.513049 10.075053 32 H 2.767354 2.330124 6.071436 3.302950 4.099166 33 H 3.259169 3.891358 7.434653 2.590902 2.072425 34 H 3.393803 2.307413 6.345002 3.353573 2.058697 35 H 4.382718 4.941354 6.929147 2.531639 5.190598 36 H 4.786386 3.889040 5.438901 3.106068 5.164698 37 H 3.829460 4.586893 7.060187 3.847147 5.932797 38 H 5.193312 4.597695 6.379848 0.976566 2.439096 39 H 6.457761 4.491111 4.495514 2.324046 3.846955 40 H 6.933417 2.569971 2.608191 5.837224 5.205952 41 H 8.351461 5.192149 2.596884 4.754372 5.442437 42 H 5.845070 3.433439 6.097842 4.874725 2.130494 43 H 2.445364 6.812372 11.102847 6.169532 6.683938 44 H 7.990089 6.363832 7.067366 4.607840 3.129200 45 H 4.429051 8.668342 12.652903 7.016146 7.901070 46 H 4.904638 7.477037 10.168084 4.044086 6.159022 47 H 6.771537 10.836633 14.517455 8.493765 9.611532 48 H 7.113905 9.932523 12.430976 6.283677 8.258786 6 7 8 9 10 6 N 0.000000 7 N 5.093525 0.000000 8 N 6.964975 2.252696 0.000000 9 N 7.608519 10.731186 12.731739 0.000000 10 C 3.230831 2.969177 4.488005 10.390370 0.000000 11 C 2.494415 4.447411 5.929784 10.046087 1.559951 12 C 3.586939 2.425691 3.605241 10.451356 1.545800 13 C 4.669367 3.409357 4.386124 11.829486 1.533406 14 C 3.018763 5.376485 7.009874 10.085500 2.550037 15 C 1.298392 4.884405 6.488543 8.867630 2.553567 16 C 5.519494 4.295947 4.659789 12.928740 2.574581 17 C 5.495351 3.689000 4.700555 12.221063 2.546864 18 C 1.376529 5.987995 7.756078 6.861727 4.435747 19 C 6.848959 5.214975 5.202581 14.223806 3.864203 20 C 6.830072 4.713898 5.236739 13.572989 3.841964 21 C 6.059097 2.196953 1.323571 12.313846 3.594823 22 C 2.313956 6.459955 7.932473 7.769753 4.805012 23 C 7.391139 5.364096 5.450265 14.493703 4.329297 24 C 2.453197 6.714615 8.615661 5.392295 5.549442 25 C 6.402980 1.322769 1.352565 11.777768 4.116794 26 C 3.743546 7.843914 9.629488 4.830628 6.819654 27 C 2.828233 6.591431 8.674694 4.831245 5.636112 28 C 4.877460 8.717832 10.571984 3.509213 7.924383 29 C 4.213330 7.605260 9.706533 3.509482 6.927517 30 C 5.069922 8.615061 10.611658 2.590980 7.975984 31 C 6.464218 9.753284 11.757053 1.162659 9.295184 32 H 3.327773 4.959248 6.082553 10.933730 2.142270 33 H 2.972931 2.730925 4.162128 9.479894 2.159789 34 H 4.067524 3.300840 3.916568 11.131403 2.193584 35 H 2.788836 5.287303 7.161560 9.302558 2.828770 36 H 4.057126 5.499131 6.959139 11.051072 2.764466 37 H 3.250590 6.381101 7.969265 10.119914 3.498861 38 H 3.788699 1.921181 4.050944 9.738542 1.932031 39 H 5.268545 3.538226 4.939749 11.520036 2.709102 40 H 7.580952 6.051505 5.757677 15.062946 4.726879 41 H 7.571713 5.289681 5.822837 13.981969 4.712020 42 H 6.410177 3.226026 2.152633 12.918181 4.004053 43 H 3.358003 7.318830 8.674668 7.741328 5.824184 44 H 7.105747 2.102383 2.149514 11.943434 4.950604 45 H 4.108442 8.208549 9.829331 5.631448 7.095602 46 H 2.446331 5.907586 8.069358 5.650480 4.877469 47 H 5.844272 9.638202 11.411310 3.492060 8.893954 48 H 4.841984 7.789085 9.953547 3.492752 7.268728 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901735 3.066682 0.000000 15 C 1.504671 2.906094 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813616 4.486531 17 C 3.570322 3.635424 1.396258 3.628594 4.915797 18 C 3.672370 4.449738 5.905517 4.275580 2.218702 19 C 4.435459 4.400198 2.450309 4.832913 5.824537 20 C 4.744225 4.800175 2.441079 4.681958 6.168687 21 C 4.896073 2.530906 3.609256 6.110984 5.431317 22 C 3.910869 4.571902 6.187053 4.756875 2.436331 23 C 5.069545 5.082686 2.795985 5.174687 6.526001 24 C 4.938421 5.578804 7.044898 5.325996 3.582464 25 C 5.634047 3.474952 4.213438 6.560415 6.142879 26 C 6.168992 6.680525 8.326496 6.619057 4.728366 27 C 5.218581 5.877698 7.077792 5.347051 4.120562 28 C 7.360383 7.819746 9.434154 7.689215 5.975579 29 C 6.580942 7.143430 8.347623 6.620788 5.505694 30 C 7.542188 8.027186 9.448587 7.694568 6.305293 31 C 8.916341 9.352480 10.749068 8.998908 7.715452 32 H 1.094343 2.812471 2.633325 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149375 2.579340 34 H 2.762724 1.089948 2.829994 4.230683 3.124381 35 H 2.165248 4.184884 3.537965 1.091002 2.743760 36 H 2.170609 4.234977 2.692158 1.092994 3.440907 37 H 2.162975 4.699319 4.008227 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781443 3.745968 39 H 3.761869 3.869267 2.130343 3.645686 4.943534 40 H 5.145141 5.084882 3.426299 5.607616 6.464633 41 H 5.628968 5.707773 3.426356 5.390954 7.026907 42 H 5.086321 2.870353 3.919109 6.387114 5.615764 43 H 4.944826 5.449421 7.188714 5.797010 3.496176 44 H 6.481073 4.457951 5.010554 7.275152 6.979253 45 H 6.356979 6.822654 8.582438 6.942804 4.859620 46 H 4.565035 5.317352 6.248076 4.563347 3.713115 47 H 8.300170 8.702765 10.410580 8.673596 6.872191 48 H 7.043783 7.601338 8.608250 6.936086 6.136450 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640083 6.814343 0.000000 19 C 1.384615 2.782718 7.998666 0.000000 20 C 2.758201 1.391168 8.149101 2.424687 0.000000 21 C 3.744985 4.286241 6.826284 4.501581 4.967783 22 C 6.654360 7.289137 1.372954 8.007440 8.555814 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917034 7.797105 1.469654 9.266943 9.165019 25 C 4.877270 4.314792 7.252520 5.542625 5.040538 26 C 9.117315 9.143922 2.509723 10.483674 10.510542 27 C 8.133408 7.594778 2.481072 9.430597 8.962087 28 C 10.316490 10.141557 3.778462 11.674488 11.520283 29 C 9.454428 8.763537 3.760529 10.734643 10.120428 30 C 10.473088 9.976424 4.270776 11.793955 11.348634 31 C 11.819648 11.195309 5.699077 13.125814 12.557447 32 H 2.736675 3.856073 4.305599 3.967524 4.822787 33 H 4.135605 4.487381 3.628615 5.466149 5.742830 34 H 2.891524 4.123831 4.787070 4.167586 5.117537 35 H 4.548222 3.839411 4.089523 5.566475 4.988528 36 H 3.347284 3.002399 5.342223 4.128843 3.842419 37 H 4.527544 4.630489 4.294491 5.489174 5.574010 38 H 4.015341 2.893806 4.928733 5.069052 4.213438 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650484 1.083440 3.410881 41 H 3.842238 2.165457 8.917648 3.400447 1.084121 42 H 3.676442 4.781579 7.099526 4.361397 5.342857 43 H 7.572922 8.328521 2.219766 8.915304 9.581922 44 H 5.763143 4.862631 7.956963 6.323495 5.493190 45 H 9.229508 9.525897 2.744185 10.600623 10.868642 46 H 7.383937 6.649337 2.668701 8.633501 8.001690 47 H 11.240636 11.164998 4.653936 12.608530 12.543498 48 H 9.803696 8.856506 4.628107 11.027621 10.178098 21 22 23 24 25 21 C 0.000000 22 C 6.865962 0.000000 23 C 5.039463 8.844952 0.000000 24 C 7.829004 2.537098 9.800634 0.000000 25 C 2.089243 7.654412 5.589855 7.956740 0.000000 26 C 8.833057 3.023294 11.093467 1.402923 9.031390 27 C 8.045870 3.775602 9.771837 1.402355 7.827461 28 C 9.883709 4.406697 12.200161 2.424385 9.869822 29 C 9.184201 4.956927 11.006469 2.425259 8.776434 30 C 10.047726 5.215311 12.165933 2.801316 9.757676 31 C 11.279658 6.619985 13.437224 4.229637 10.841271 32 H 4.931868 4.210356 4.841041 5.685565 6.023747 33 H 3.201143 3.814244 6.125417 4.662360 3.870492 34 H 2.644258 4.596319 5.107549 6.056711 4.134341 35 H 6.394957 4.866512 5.723461 4.890035 6.515560 36 H 6.130150 5.780542 4.312257 6.390232 6.560702 37 H 6.992254 4.638555 5.929342 5.349388 7.579655 38 H 3.676305 5.656469 5.115917 5.626763 3.139003 39 H 4.673875 7.271885 3.372240 7.419850 4.259037 40 H 5.013022 8.508878 2.162160 9.982410 6.291575 41 H 5.752840 9.428320 2.144633 9.837042 5.505674 42 H 1.081205 6.933255 5.137442 8.216936 3.149026 43 H 7.602623 1.080619 9.816344 2.947142 8.460824 44 H 3.135009 8.473704 6.176469 8.520957 1.081465 45 H 8.945366 2.725230 11.329832 2.165019 9.368883 46 H 7.481291 4.041489 8.876034 2.146418 7.163608 47 H 10.712442 5.065773 13.185255 3.407462 10.756754 48 H 9.543859 5.899328 11.167091 3.408624 8.917953 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806953 6.136969 8.074133 7.515916 8.388942 33 H 5.702726 5.023969 6.817049 6.258338 7.061777 34 H 7.053630 6.554410 8.282852 7.860882 8.644904 35 H 6.244519 4.653898 7.180342 5.843013 7.012790 36 H 7.699235 6.337750 8.754305 7.578860 8.706204 37 H 6.537085 5.503328 7.625888 6.756720 7.725896 38 H 6.923128 5.325990 7.787047 6.401857 7.563883 39 H 8.796041 7.039246 9.685844 8.115627 9.387409 40 H 11.140784 10.253493 12.380318 11.584985 12.589009 41 H 11.208837 9.502367 12.145383 10.582914 11.865033 42 H 9.154300 8.590603 10.284704 9.784683 10.576922 43 H 2.914558 4.322617 4.251000 5.322139 5.296576 44 H 9.593298 8.244737 10.320329 9.074264 10.085568 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382025 3.255960 0.000000 34 H 10.009065 2.600696 1.779371 0.000000 35 H 8.253042 3.058782 4.262092 4.741862 0.000000 36 H 9.983797 2.497252 4.715036 4.522364 1.776205 37 H 9.032194 2.474152 4.856141 4.871244 1.774243 38 H 8.734627 4.031691 2.595469 3.460912 3.485378 39 H 10.537648 4.316167 4.524804 4.583232 3.536806 40 H 13.947539 4.492455 6.144166 4.647957 6.436772 41 H 13.010805 5.802727 6.595949 6.117768 5.550459 42 H 11.854723 4.892619 3.584329 2.543418 6.828024 43 H 6.630578 5.142604 4.653961 5.377108 5.922956 44 H 11.073351 6.955244 4.764856 5.186555 7.110679 45 H 4.579426 6.841238 5.857470 7.035005 6.727628 46 H 4.595302 5.568493 4.590195 6.085000 3.764370 47 H 2.674648 8.952501 7.679086 9.101260 8.210247 48 H 2.674653 8.044134 6.782600 8.410889 6.042540 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982825 4.816678 0.000000 39 H 3.161977 4.703490 2.407629 0.000000 40 H 4.931723 6.133621 6.047651 4.950171 0.000000 41 H 4.514284 6.281913 4.762546 2.499037 4.299195 42 H 6.394127 7.165871 4.506812 5.344460 4.652661 43 H 6.815840 5.598877 6.651070 8.332547 9.348730 44 H 7.244157 8.325832 3.662558 4.640789 7.107315 45 H 8.026568 6.781316 7.418317 9.290115 11.169100 46 H 5.484950 4.852695 4.466893 6.038873 9.507891 47 H 9.749734 8.557229 8.798553 10.735903 13.276554 48 H 7.810223 7.145092 6.522482 8.103616 11.935219 41 42 43 44 45 41 H 0.000000 42 H 6.217621 0.000000 43 H 10.473558 7.597273 0.000000 44 H 5.767594 4.166306 9.282413 0.000000 45 H 11.639663 9.144790 2.246483 10.012215 0.000000 46 H 8.494079 8.085780 4.795917 7.557640 4.296970 47 H 13.190951 11.066793 4.697752 11.212782 2.451857 48 H 10.535555 10.230467 6.345085 9.101814 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760240 0.0623323 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4211502239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3361 2800. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000453 -0.000002869 -0.000001915 2 9 0.000000314 -0.000002226 -0.000000717 3 9 -0.000000131 0.000001154 -0.000000190 4 8 -0.000000194 0.000001363 0.000000576 5 7 0.000000048 -0.000001008 0.000002609 6 7 0.000000084 -0.000000194 -0.000001256 7 7 -0.000000266 0.000000304 0.000003551 8 7 -0.000000168 -0.000001068 0.000004771 9 7 -0.000000290 0.000002469 -0.000000031 10 6 -0.000000008 0.000000046 0.000000067 11 6 0.000000164 -0.000000389 -0.000001558 12 6 0.000000072 -0.000001293 0.000001203 13 6 -0.000000010 0.000000318 0.000000039 14 6 0.000000026 0.000001010 -0.000002626 15 6 0.000000213 -0.000000970 -0.000001553 16 6 0.000000148 -0.000000816 -0.000000340 17 6 -0.000000257 0.000001771 0.000000282 18 6 0.000000225 -0.000001028 -0.000001353 19 6 0.000000050 -0.000000569 -0.000000488 20 6 -0.000000258 0.000002065 0.000000268 21 6 -0.000000011 -0.000001819 0.000003549 22 6 0.000000412 -0.000002557 -0.000001733 23 6 -0.000000077 0.000000891 -0.000000115 24 6 0.000000087 -0.000000315 -0.000001066 25 6 -0.000000280 0.000000094 0.000004776 26 6 0.000000206 -0.000001134 -0.000001196 27 6 -0.000000119 0.000001237 -0.000000661 28 6 0.000000106 -0.000000413 -0.000000969 29 6 -0.000000173 0.000001975 -0.000000423 30 6 -0.000000085 0.000001126 -0.000000501 31 6 -0.000000238 0.000001868 -0.000000258 32 1 0.000000255 -0.000001291 -0.000001975 33 1 0.000000090 -0.000001404 0.000001331 34 1 0.000000222 -0.000002382 0.000000830 35 1 -0.000000097 0.000001923 -0.000002256 36 1 -0.000000023 0.000001426 -0.000002695 37 1 0.000000146 0.000000672 -0.000003802 38 1 -0.000000263 0.000001392 0.000001677 39 1 -0.000000361 0.000002668 0.000000612 40 1 0.000000230 -0.000001484 -0.000000746 41 1 -0.000000405 0.000003194 0.000000521 42 1 0.000000138 -0.000002930 0.000003200 43 1 0.000000525 -0.000003460 -0.000001848 44 1 -0.000000456 0.000001017 0.000005641 45 1 0.000000346 -0.000002335 -0.000001474 46 1 -0.000000196 0.000001875 -0.000000625 47 1 0.000000178 -0.000001065 -0.000001004 48 1 -0.000000374 0.000003161 -0.000000128 ------------------------------------------------------------------- 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 0.000000067 RMS 0.000000018 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -4.41D-11 DEPred=-1.02D-12 R= 4.31D+01 Trust test= 4.31D+01 RLast= 1.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-5.61208000D-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= 3.16102673D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 -0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 -0.00000 0.00000 0.00000 0.00000 2.65394 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 -0.00000 0.00000 0.00000 0.00000 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69913 -0.00000 0.00000 0.00000 0.00000 2.69913 A1 1.56373 -0.00000 0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 0.00000 0.00000 0.00000 0.00000 1.86931 A3 2.09774 0.00000 0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 -0.00000 0.00000 0.00000 0.00000 1.91096 A5 2.27378 -0.00000 0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A7 1.79351 0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90864 -0.00000 0.00000 -0.00000 -0.00000 1.90864 A14 1.92468 -0.00000 0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 -0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 0.00000 0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92038 -0.00000 0.00000 0.00000 0.00000 1.92038 A19 1.90047 0.00000 0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 0.00000 0.00000 0.00000 0.00000 1.87278 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 0.00000 0.00000 -0.00000 -0.00000 1.89321 A23 1.87753 0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 0.00000 0.00000 0.00000 0.00000 1.89622 A25 1.94583 -0.00000 0.00000 0.00000 0.00000 1.94583 A26 1.90580 -0.00000 0.00000 0.00000 0.00000 1.90580 A27 2.14683 -0.00000 0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 0.00000 0.00000 0.00000 0.00000 2.10647 A29 2.02988 0.00000 0.00000 0.00000 0.00000 2.02988 A30 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92005 0.00000 0.00000 0.00000 0.00000 1.92005 A33 1.89954 -0.00000 0.00000 -0.00000 -0.00000 1.89954 A34 1.89642 -0.00000 0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A36 1.98258 0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A38 2.19141 -0.00000 0.00000 -0.00000 -0.00000 2.19141 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 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 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 A44 2.09267 0.00000 0.00000 -0.00000 -0.00000 2.09267 A45 2.00047 -0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A47 2.20524 0.00000 0.00000 0.00000 0.00000 2.20524 A48 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A50 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A51 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 A52 2.12154 -0.00000 0.00000 -0.00000 -0.00000 2.12154 A53 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A54 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A55 2.14389 0.00000 0.00000 0.00000 0.00000 2.14389 A56 2.21243 0.00000 0.00000 -0.00000 -0.00000 2.21243 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A59 2.25462 -0.00000 0.00000 -0.00000 -0.00000 2.25462 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A62 2.12941 0.00000 0.00000 0.00000 0.00000 2.12941 A63 2.12514 -0.00000 0.00000 0.00000 0.00000 2.12514 A64 2.08552 0.00000 0.00000 -0.00000 -0.00000 2.08552 A65 2.07252 -0.00000 0.00000 -0.00000 -0.00000 2.07252 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12297 -0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15824 -0.00000 0.00000 -0.00000 -0.00000 2.15824 A69 2.10955 0.00000 0.00000 0.00000 0.00000 2.10955 A70 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A71 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A72 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A73 2.07364 0.00000 0.00000 0.00000 0.00000 2.07364 A74 2.09917 -0.00000 0.00000 -0.00000 -0.00000 2.09917 A75 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A76 2.09886 -0.00000 0.00000 -0.00000 -0.00000 2.09886 A77 2.09329 -0.00000 0.00000 0.00000 0.00000 2.09329 A78 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A79 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A81 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A82 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A83 2.09588 -0.00000 0.00000 -0.00000 -0.00000 2.09588 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D2 3.12439 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D3 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14061 D5 -2.81044 -0.00000 0.00000 0.00000 0.00000 -2.81044 D6 -0.73040 0.00000 0.00000 0.00000 0.00000 -0.73040 D7 1.39089 0.00000 0.00000 0.00000 0.00000 1.39089 D8 3.10532 -0.00000 0.00000 -0.00000 -0.00000 3.10531 D9 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D10 -0.98487 -0.00000 0.00000 -0.00000 -0.00000 -0.98487 D11 1.10143 -0.00000 0.00000 -0.00000 -0.00000 1.10142 D12 -3.12233 -0.00000 0.00000 -0.00000 -0.00000 -3.12234 D13 2.11175 -0.00000 0.00000 -0.00001 -0.00001 2.11174 D14 -2.08514 -0.00000 0.00000 -0.00001 -0.00001 -2.08515 D15 -0.02572 -0.00000 0.00000 -0.00001 -0.00001 -0.02573 D16 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D17 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D18 -3.10565 0.00000 0.00000 0.00001 0.00001 -3.10564 D19 0.04334 0.00000 0.00000 0.00001 0.00001 0.04334 D20 -0.00805 0.00000 0.00000 0.00000 0.00000 -0.00805 D21 -3.12406 0.00000 0.00000 0.00000 0.00000 -3.12406 D22 0.00504 -0.00000 0.00000 -0.00000 -0.00000 0.00504 D23 -3.13749 -0.00000 0.00000 0.00000 0.00000 -3.13749 D24 0.00514 0.00000 0.00000 -0.00000 -0.00000 0.00514 D25 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D26 0.00782 -0.00000 0.00000 -0.00000 -0.00000 0.00782 D27 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13837 D30 -0.92382 -0.00000 0.00000 -0.00001 -0.00001 -0.92383 D31 1.24464 -0.00000 0.00000 -0.00001 -0.00001 1.24463 D32 -2.99029 -0.00000 0.00000 -0.00000 -0.00000 -2.99030 D33 -2.99435 -0.00000 0.00000 -0.00001 -0.00001 -2.99436 D34 -0.82589 -0.00000 0.00000 -0.00001 -0.00001 -0.82590 D35 1.22236 -0.00000 0.00000 -0.00000 -0.00000 1.22235 D36 1.17278 -0.00000 0.00000 -0.00000 -0.00000 1.17278 D37 -2.94194 -0.00000 0.00000 -0.00000 -0.00000 -2.94194 D38 -0.89369 0.00000 0.00000 -0.00000 -0.00000 -0.89369 D39 1.16673 -0.00000 0.00000 0.00000 0.00000 1.16673 D40 -0.91777 -0.00000 0.00000 0.00000 0.00000 -0.91777 D41 -3.01880 -0.00000 0.00000 0.00000 0.00000 -3.01880 D42 -3.06523 0.00000 0.00000 0.00000 0.00000 -3.06523 D43 1.13345 0.00000 0.00000 0.00000 0.00000 1.13345 D44 -0.96757 0.00000 0.00000 0.00000 0.00000 -0.96757 D45 -0.95882 -0.00000 0.00000 0.00000 0.00000 -0.95882 D46 -3.04332 -0.00000 0.00000 0.00000 0.00000 -3.04332 D47 1.13883 -0.00000 0.00000 0.00000 0.00000 1.13884 D48 -3.09552 -0.00000 0.00000 -0.00000 -0.00000 -3.09552 D49 0.05007 -0.00000 0.00000 -0.00000 -0.00000 0.05007 D50 1.12704 -0.00000 0.00000 -0.00000 -0.00000 1.12704 D51 -2.01055 -0.00000 0.00000 -0.00000 -0.00000 -2.01055 D52 -0.98595 -0.00000 0.00000 -0.00000 -0.00000 -0.98595 D53 2.15964 -0.00000 0.00000 -0.00000 -0.00000 2.15964 D54 1.12689 0.00000 0.00000 -0.00000 -0.00000 1.12689 D55 -0.97567 0.00000 0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06442 0.00000 0.00000 -0.00000 -0.00000 -3.06443 D57 -1.06918 -0.00000 0.00000 -0.00000 -0.00000 -1.06918 D58 3.11144 -0.00000 0.00000 -0.00000 -0.00000 3.11144 D59 1.02269 -0.00000 0.00000 -0.00000 -0.00000 1.02268 D60 -3.11721 -0.00000 0.00000 -0.00000 -0.00000 -3.11721 D61 1.06342 -0.00000 0.00000 -0.00000 -0.00000 1.06341 D62 -1.02534 -0.00000 0.00000 -0.00000 -0.00000 -1.02534 D63 1.91815 -0.00000 0.00000 -0.00000 -0.00000 1.91815 D64 -1.25074 -0.00000 0.00000 -0.00000 -0.00000 -1.25074 D65 -2.18492 -0.00000 0.00000 -0.00000 -0.00000 -2.18492 D66 0.92937 -0.00000 0.00000 -0.00000 -0.00000 0.92937 D67 -0.11976 -0.00000 0.00000 -0.00000 -0.00000 -0.11976 D68 2.99453 -0.00000 0.00000 -0.00000 -0.00000 2.99453 D69 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D70 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 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 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D74 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 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 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 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 -0.00776 D85 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D86 3.13869 -0.00000 0.00000 0.00000 0.00000 3.13870 D87 -3.14024 0.00000 0.00000 -0.00000 -0.00000 -3.14024 D88 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D89 -3.11790 0.00000 0.00000 0.00004 0.00004 -3.11785 D90 0.02396 0.00000 0.00000 0.00004 0.00004 0.02400 D91 0.02264 0.00000 0.00000 0.00004 0.00004 0.02268 D92 -3.11870 0.00000 0.00000 0.00004 0.00004 -3.11865 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 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 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 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D101 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14105 D102 0.00214 -0.00000 0.00000 0.00000 0.00000 0.00215 D103 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.13971 0.00000 0.00000 0.00001 0.00001 -3.13970 D105 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D106 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D107 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D108 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D109 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D111 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D112 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D113 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D114 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D122 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 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 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.211608D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701750 2.561324 2 9 0 -3.564250 -1.135662 1.728420 3 9 0 -6.998794 -1.092815 -1.443575 4 8 0 -0.864747 0.296288 -1.249949 5 7 0 -2.135531 2.031956 0.742245 6 7 0 1.550928 -1.020040 0.227146 7 7 0 -1.833469 2.739986 -0.366241 8 7 0 -3.515274 3.729873 0.759057 9 7 0 8.659200 0.911941 -1.677969 10 6 0 -1.554881 -0.207049 -0.135179 11 6 0 -0.884126 -1.560255 0.255165 12 6 0 -1.433979 0.798785 1.032373 13 6 0 -3.029922 -0.450648 -0.476127 14 6 0 -0.801604 -2.504699 -0.945158 15 6 0 0.479668 -1.381914 0.865325 16 6 0 -3.962319 -0.898762 0.460001 17 6 0 -3.507810 -0.232450 -1.769785 18 6 0 2.650900 -0.965751 1.052947 19 6 0 -5.297006 -1.122089 0.166924 20 6 0 -4.838935 -0.442697 -2.115115 21 6 0 -3.139777 2.632598 1.396890 22 6 0 2.402113 -1.304600 2.359962 23 6 0 -5.712457 -0.884506 -1.134387 24 6 0 3.947700 -0.566701 0.488187 25 6 0 -2.690752 3.745943 -0.313015 26 6 0 5.110926 -0.519188 1.271029 27 6 0 4.033284 -0.222370 -0.868541 28 6 0 6.322951 -0.139961 0.719951 29 6 0 5.240453 0.158381 -1.431429 30 6 0 6.394715 0.201801 -0.638266 31 6 0 7.643028 0.593295 -1.211456 32 1 0 -1.525462 -2.012160 1.018091 33 1 0 -0.376790 1.029785 1.186575 34 1 0 -1.850140 0.392418 1.954144 35 1 0 -0.146595 -2.087127 -1.711241 36 1 0 -1.792577 -2.665230 -1.377406 37 1 0 -0.401444 -3.472645 -0.632665 38 1 0 -1.066348 1.250179 -1.305890 39 1 0 -2.801641 0.105035 -2.520012 40 1 0 -5.984062 -1.468851 0.929520 41 1 0 -5.197491 -0.270195 -3.123578 42 1 0 -3.552490 2.246627 2.318681 43 1 0 3.084736 -1.344340 3.196733 44 1 0 -2.712120 4.513927 -1.074141 45 1 0 5.076435 -0.781593 2.323149 46 1 0 3.134883 -0.257817 -1.474217 47 1 0 7.216276 -0.107101 1.334340 48 1 0 5.295622 0.422963 -2.482063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430787 0.000000 3 F 8.744295 4.675413 0.000000 4 O 4.596435 4.267140 6.292347 0.000000 5 N 5.057588 3.612144 6.180075 2.931941 0.000000 6 N 2.560016 5.332188 8.711736 3.122501 4.813521 7 N 5.914129 4.733272 6.521625 2.773270 1.349552 8 N 7.137796 4.961400 6.343880 4.780262 2.187897 9 N 9.346089 12.853361 15.787550 9.553418 11.119266 10 C 3.849724 2.893594 5.668569 1.404402 2.473898 11 C 2.830306 3.087689 6.363440 2.390082 3.835002 12 C 3.655493 2.960510 6.377745 2.405311 1.448123 13 C 5.008343 2.369552 4.135248 2.417581 2.906491 14 C 3.917831 4.080992 6.375500 2.818229 5.020750 15 C 1.747025 4.142323 7.832113 3.016322 4.302199 16 C 5.222230 1.350358 3.589072 3.734572 3.464957 17 C 6.249093 3.613366 3.610208 2.745101 3.649792 18 C 2.535378 6.254056 9.968217 4.388148 5.656209 19 C 6.530112 2.332573 2.343213 4.864591 4.502657 20 C 7.395734 4.108258 2.353425 4.133858 4.647236 21 C 5.939469 3.806556 6.069510 4.199983 1.340835 22 C 1.710515 6.002072 10.143412 5.125102 5.860019 23 C 7.489788 3.587972 1.339273 4.990784 4.982158 24 C 3.975909 7.634872 11.128082 5.188979 6.619914 25 C 7.055629 5.362884 6.576547 4.014009 2.087965 26 C 4.698510 8.709071 12.423503 6.536742 7.700590 27 C 4.972799 8.080893 11.081294 4.940160 6.762462 28 C 6.072993 9.988252 13.529880 7.465509 8.732906 29 C 6.289768 9.443621 12.303040 6.109453 7.914561 30 C 6.761451 10.323322 13.480008 7.285799 8.832914 31 C 8.185782 11.714744 14.740413 8.513044 10.075063 32 H 2.767355 2.330122 6.071438 3.302950 4.099164 33 H 3.259166 3.891357 7.434652 2.590901 2.072425 34 H 3.393805 2.307412 6.345002 3.353574 2.058697 35 H 4.382720 4.941348 6.929136 2.531640 5.190598 36 H 4.786387 3.889031 5.438893 3.106075 5.164698 37 H 3.829462 4.586890 7.060184 3.847148 5.932797 38 H 5.193306 4.597694 6.379850 0.976566 2.439096 39 H 6.457761 4.491111 4.495514 2.324048 3.846954 40 H 6.933421 2.569971 2.608191 5.837225 5.205950 41 H 8.351462 5.192148 2.596884 4.754373 5.442435 42 H 5.845075 3.433428 6.097824 4.874722 2.130495 43 H 2.445364 6.812378 11.102850 6.169526 6.683941 44 H 7.990086 6.363830 7.067362 4.607838 3.129200 45 H 4.429052 8.668362 12.652913 7.016160 7.901125 46 H 4.904637 7.477023 10.168066 4.044053 6.158979 47 H 6.771537 10.836649 14.517460 8.493774 9.611578 48 H 7.113904 9.932513 12.430957 6.283653 8.258756 6 7 8 9 10 6 N 0.000000 7 N 5.093529 0.000000 8 N 6.964983 2.252696 0.000000 9 N 7.608518 10.731192 12.731757 0.000000 10 C 3.230833 2.969178 4.488001 10.390370 0.000000 11 C 2.494415 4.447412 5.929780 10.046085 1.559950 12 C 3.586946 2.425691 3.605241 10.451365 1.545800 13 C 4.669367 3.409358 4.386114 11.829482 1.533406 14 C 3.018761 5.376487 7.009868 10.085497 2.550037 15 C 1.298392 4.884405 6.488545 8.867630 2.553567 16 C 5.519494 4.295948 4.659779 12.928739 2.574580 17 C 5.495349 3.689002 4.700543 12.221055 2.546864 18 C 1.376529 5.988000 7.756091 6.861727 4.435748 19 C 6.848959 5.214977 5.202569 14.223804 3.864203 20 C 6.830070 4.713900 5.236724 13.572979 3.841964 21 C 6.059106 2.196953 1.323571 12.313864 3.594819 22 C 2.313956 6.459955 7.932483 7.769753 4.805013 23 C 7.391137 5.364098 5.450251 14.493696 4.329297 24 C 2.453197 6.714621 8.615677 5.392296 5.549444 25 C 6.402985 1.322769 1.352565 11.777779 4.116792 26 C 3.743545 7.843946 9.629536 4.830628 6.819665 27 C 2.828233 6.591407 8.674677 4.831245 5.636102 28 C 4.877459 8.717861 10.572030 3.509213 7.924392 29 C 4.213329 7.605240 9.706520 3.509482 6.927507 30 C 5.069921 8.615067 10.611676 2.590980 7.975984 31 C 6.464217 9.753289 11.757072 1.162659 9.295184 32 H 3.327772 4.959247 6.082548 10.933730 2.142270 33 H 2.972941 2.730923 4.162130 9.479906 2.159789 34 H 4.067533 3.300840 3.916569 11.131414 2.193584 35 H 2.788836 5.287305 7.161554 9.302556 2.828769 36 H 4.057125 5.499136 6.959131 11.051069 2.764468 37 H 3.250585 6.381103 7.969260 10.119907 3.498861 38 H 3.788697 1.921182 4.050941 9.738538 1.932031 39 H 5.268542 3.538228 4.939738 11.520027 2.709103 40 H 7.580952 6.051507 5.757665 15.062944 4.726878 41 H 7.571709 5.289683 5.822822 13.981957 4.712020 42 H 6.410188 3.226026 2.152633 12.918203 4.004048 43 H 3.358003 7.318828 8.674677 7.741329 5.824183 44 H 7.105752 2.102383 2.149514 11.943443 4.950602 45 H 4.108441 8.208600 9.829403 5.631448 7.095620 46 H 2.446331 5.907533 8.069310 5.650480 4.877446 47 H 5.844271 9.638245 11.411375 3.492060 8.893968 48 H 4.841984 7.789046 9.953512 3.492753 7.268712 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526596 0.000000 14 C 1.529563 3.901735 3.066679 0.000000 15 C 1.504671 2.906096 3.870914 2.485992 0.000000 16 C 3.155122 3.098673 1.395172 3.813610 4.486532 17 C 3.570323 3.635424 1.396258 3.628592 4.915796 18 C 3.672370 4.449747 5.905518 4.275578 2.218702 19 C 4.435457 4.400197 2.450309 4.832906 5.824537 20 C 4.744225 4.800174 2.441079 4.681954 6.168686 21 C 4.896070 2.530906 3.609247 6.110979 5.431320 22 C 3.910869 4.571906 6.187055 4.756875 2.436331 23 C 5.069544 5.082685 2.795985 5.174681 6.526000 24 C 4.938420 5.578813 7.044897 5.325993 3.582464 25 C 5.634045 3.474952 4.213434 6.560413 6.142879 26 C 6.168991 6.680554 8.326504 6.619044 4.728366 27 C 5.218580 5.877687 7.077781 5.347059 4.120561 28 C 7.360382 7.819771 9.434160 7.689204 5.975579 29 C 6.580940 7.143422 8.347612 6.620793 5.505693 30 C 7.542187 8.027196 9.448585 7.694564 6.305292 31 C 8.916339 9.352489 10.749065 8.998904 7.715451 32 H 1.094343 2.812469 2.633326 2.149631 2.107390 33 H 2.798789 1.093064 3.463434 4.149378 2.579343 34 H 2.762724 1.089948 2.829994 4.230682 3.124386 35 H 2.165248 4.184885 3.537958 1.091002 2.743762 36 H 2.170609 4.234977 2.692156 1.092994 3.440907 37 H 2.162975 4.699319 4.008226 1.093024 2.718730 38 H 3.220037 2.409644 2.727076 3.781445 3.745965 39 H 3.761870 3.869267 2.130344 3.645687 4.943533 40 H 5.145139 5.084880 3.426299 5.607609 6.464634 41 H 5.628968 5.707773 3.426356 5.390951 7.026906 42 H 5.086317 2.870353 3.919097 6.387107 5.615768 43 H 4.944826 5.449424 7.188715 5.797011 3.496176 44 H 6.481072 4.457950 5.010551 7.275151 6.979253 45 H 6.356977 6.822697 8.582453 6.942785 4.859619 46 H 4.565034 5.317321 6.248055 4.563366 3.713114 47 H 8.300168 8.702800 10.410591 8.673580 6.872191 48 H 7.043782 7.601318 8.608233 6.936097 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640085 6.814342 0.000000 19 C 1.384615 2.782718 7.998667 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744975 4.286231 6.826298 4.501569 4.967771 22 C 6.654363 7.289136 1.372954 8.007444 8.555814 23 C 2.367543 2.385241 8.645043 1.386527 1.385664 24 C 7.917035 7.797101 1.469654 9.266944 9.165015 25 C 4.877266 4.314786 7.252528 5.542620 5.040532 26 C 9.117325 9.143926 2.509723 10.483682 10.510544 27 C 8.133400 7.594764 2.481071 9.430588 8.962073 28 C 10.316498 10.141559 3.778462 11.674494 11.520284 29 C 9.454420 8.763523 3.760529 10.734634 10.120413 30 C 10.473088 9.976418 4.270776 11.793954 11.348627 31 C 11.819647 11.195301 5.699077 13.125812 12.557438 32 H 2.736675 3.856076 4.305599 3.967525 4.822789 33 H 4.135604 4.487381 3.628626 5.466148 5.742830 34 H 2.891523 4.123830 4.787081 4.167585 5.117536 35 H 4.548214 3.839404 4.089523 5.566465 4.988518 36 H 3.347275 3.002400 5.342222 4.128833 3.842416 37 H 4.527541 4.630488 4.294486 5.489170 5.574009 38 H 4.015342 2.893808 4.928731 5.069054 4.213441 39 H 3.351904 1.084164 6.606272 3.866821 2.148142 40 H 2.152417 3.866103 8.650486 1.083440 3.410881 41 H 3.842238 2.165457 8.917645 3.400446 1.084121 42 H 3.676428 4.781566 7.099543 4.361381 5.342841 43 H 7.572926 8.328521 2.219766 8.915309 9.581922 44 H 5.763140 4.862627 7.956968 6.323492 5.493185 45 H 9.229524 9.525908 2.744185 10.600638 10.868652 46 H 7.383920 6.649314 2.668701 8.633485 8.001668 47 H 11.240648 11.165005 4.653936 12.608540 12.543503 48 H 9.803681 8.856485 4.628107 11.027606 10.178077 21 22 23 24 25 21 C 0.000000 22 C 6.865972 0.000000 23 C 5.039451 8.844954 0.000000 24 C 7.829021 2.537099 9.800632 0.000000 25 C 2.089243 7.654415 5.589849 7.956750 0.000000 26 C 8.833102 3.023295 11.093472 1.402923 9.031430 27 C 8.045857 3.775602 9.771826 1.402355 7.827438 28 C 9.883751 4.406698 12.200163 2.424385 9.869859 29 C 9.184192 4.956927 11.006457 2.425259 8.776415 30 C 10.047744 5.215311 12.165928 2.801316 9.757687 31 C 11.279676 6.619985 13.437218 4.229637 10.841282 32 H 4.931863 4.210357 4.841043 5.685565 6.023744 33 H 3.201146 3.814249 6.125416 4.662373 3.870492 34 H 2.644258 4.596327 5.107548 6.056722 4.134341 35 H 6.394952 4.866514 5.723450 4.890034 6.515557 36 H 6.130142 5.780542 4.312250 6.390230 6.560701 37 H 6.992249 4.638552 5.929339 5.349380 7.579653 38 H 3.676303 5.656465 5.115919 5.626761 3.139002 39 H 4.673866 7.271883 3.372240 7.419845 4.259031 40 H 5.013011 8.508883 2.162161 9.982412 6.291571 41 H 5.752827 9.428319 2.144633 9.837036 5.505668 42 H 1.081205 6.933270 5.137424 8.216956 3.149026 43 H 7.602632 1.080619 9.816346 2.947142 8.460826 44 H 3.135009 8.473706 6.176465 8.520965 1.081465 45 H 8.945434 2.725232 11.329843 2.165019 9.368946 46 H 7.481250 4.041488 8.876016 2.146418 7.163554 47 H 10.712501 5.065774 13.185261 3.407462 10.756809 48 H 9.543831 5.899328 11.167073 3.408624 8.917912 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787951 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806951 6.136969 8.074132 7.515916 8.388941 33 H 5.702761 5.023957 6.817080 6.258331 7.061790 34 H 7.053660 6.554403 8.282879 7.860877 8.644915 35 H 6.244509 4.653907 7.180333 5.843020 7.012788 36 H 7.699225 6.337758 8.754296 7.578866 8.706201 37 H 6.537062 5.503339 7.625867 6.756728 7.725888 38 H 6.923142 5.325967 7.787058 6.401837 7.563880 39 H 8.796043 7.039230 9.685844 8.115611 9.387401 40 H 11.140792 10.253486 12.380325 11.584977 12.589009 41 H 11.208837 9.502352 12.145381 10.582897 11.865024 42 H 9.154349 8.590594 10.284750 9.784679 10.576944 43 H 2.914560 4.322616 4.251002 5.322139 5.296576 44 H 9.593337 8.244711 10.320366 9.074241 10.085577 45 H 1.084897 3.404082 2.129727 3.873926 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159063 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788793 0.000000 33 H 8.382037 3.255958 0.000000 34 H 10.009077 2.600693 1.779371 0.000000 35 H 8.253040 3.058782 4.262097 4.741862 0.000000 36 H 9.983795 2.497250 4.715039 4.522361 1.776205 37 H 9.032186 2.474153 4.856143 4.871244 1.774242 38 H 8.734623 4.031691 2.595467 3.460912 3.485379 39 H 10.537639 4.316170 4.524805 4.583233 3.536801 40 H 13.947537 4.492454 6.144165 4.647955 6.436762 41 H 13.010794 5.802729 6.595948 6.117768 5.550449 42 H 11.854746 4.892611 3.584333 2.543418 6.828018 43 H 6.630579 5.142605 4.653962 5.377114 5.922959 44 H 11.073360 6.955242 4.764855 5.186555 7.110677 45 H 4.579426 6.841236 5.857521 7.035049 6.727612 46 H 4.595302 5.568494 4.590161 6.084975 3.764393 47 H 2.674648 8.952499 7.679127 9.101296 8.210234 48 H 2.674653 8.044134 6.782581 8.410873 6.042553 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982833 4.816680 0.000000 39 H 3.161982 4.703491 2.407632 0.000000 40 H 4.931711 6.133616 6.047652 4.950171 0.000000 41 H 4.514283 6.281912 4.762549 2.499037 4.299195 42 H 6.394114 7.165865 4.506809 5.344450 4.652644 43 H 6.815840 5.598876 6.651063 8.332545 9.348735 44 H 7.244158 8.325831 3.662557 4.640784 7.107312 45 H 8.026551 6.781279 7.418343 9.290124 11.169115 46 H 5.484968 4.852725 4.466847 6.038847 9.507876 47 H 9.749719 8.557199 8.798573 10.735907 13.276565 48 H 7.810235 7.145110 6.522448 8.103592 11.935206 41 42 43 44 45 41 H 0.000000 42 H 6.217605 0.000000 43 H 10.473557 7.597288 0.000000 44 H 5.767589 4.166306 9.282413 0.000000 45 H 11.639670 9.144862 2.246486 10.012278 0.000000 46 H 8.494057 8.085745 4.795916 7.557582 4.296970 47 H 13.190953 11.066856 4.697754 11.212838 2.451857 48 H 10.535532 10.230444 6.345085 9.101767 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760241 0.0623322 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4213914928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3504. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3573 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3504. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1628 992. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000454 -0.000002892 -0.000001921 2 9 0.000000255 -0.000002256 -0.000000656 3 9 -0.000000041 0.000001168 -0.000000150 4 8 -0.000000282 0.000001265 0.000000603 5 7 -0.000000153 -0.000001157 0.000003001 6 7 0.000000122 -0.000000132 -0.000001292 7 7 -0.000000148 0.000000240 0.000003353 8 7 -0.000000010 -0.000001238 0.000005000 9 7 -0.000000301 0.000002476 -0.000000058 10 6 0.000000037 0.000000064 0.000000010 11 6 0.000000089 -0.000000426 -0.000001501 12 6 0.000000115 -0.000001257 0.000001285 13 6 -0.000000080 0.000000333 -0.000000048 14 6 0.000000071 0.000000980 -0.000002675 15 6 0.000000217 -0.000001017 -0.000001560 16 6 -0.000000021 -0.000000799 -0.000000483 17 6 -0.000000184 0.000001738 0.000000392 18 6 0.000000098 -0.000001054 -0.000001406 19 6 0.000000312 -0.000000568 -0.000000279 20 6 -0.000000233 0.000002088 0.000000262 21 6 -0.000000047 -0.000001733 0.000003464 22 6 0.000000441 -0.000002578 -0.000001680 23 6 -0.000000279 0.000000883 -0.000000219 24 6 0.000000150 -0.000000293 -0.000001090 25 6 -0.000000483 0.000000358 0.000004687 26 6 0.000000135 -0.000001146 -0.000001122 27 6 -0.000000105 0.000001238 -0.000000752 28 6 0.000000136 -0.000000452 -0.000000660 29 6 -0.000000420 0.000001924 -0.000000514 30 6 -0.000000232 0.000001127 -0.000000622 31 6 0.000000031 0.000001938 -0.000000295 32 1 0.000000311 -0.000001252 -0.000002011 33 1 0.000000105 -0.000001397 0.000001339 34 1 0.000000278 -0.000002353 0.000000742 35 1 -0.000000090 0.000001926 -0.000002257 36 1 0.000000019 0.000001445 -0.000002671 37 1 0.000000131 0.000000689 -0.000003791 38 1 -0.000000289 0.000001382 0.000001694 39 1 -0.000000321 0.000002676 0.000000604 40 1 0.000000177 -0.000001481 -0.000000783 41 1 -0.000000434 0.000003195 0.000000479 42 1 0.000000236 -0.000002882 0.000003036 43 1 0.000000535 -0.000003463 -0.000001839 44 1 -0.000000424 0.000001018 0.000005605 45 1 0.000000378 -0.000002303 -0.000001492 46 1 -0.000000145 0.000001847 -0.000000580 47 1 0.000000225 -0.000001029 -0.000000995 48 1 -0.000000335 0.000003158 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005605 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 0.000000246 RMS 0.000000060 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= 1.77D-11 DEPred=-3.21D-12 R=-5.52D+00 Trust test=-5.52D+00 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-4.70895854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09741 0.90259 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 -0.00000 0.00000 0.00000 3.30140 R2 3.23241 -0.00000 -0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 -0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 0.00000 -0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 0.00000 -0.00000 0.00000 2.45361 R11 2.60126 -0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 0.00000 -0.00000 2.50119 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 2.06801 -0.00000 -0.00000 0.00000 -0.00000 2.06801 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 -0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 0.00000 -0.00000 2.61654 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 2.62016 0.00000 0.00000 -0.00000 0.00000 2.62016 R35 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61853 0.00000 -0.00000 0.00000 0.00000 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 2.04207 0.00000 -0.00000 0.00000 -0.00000 2.04207 R40 2.65114 0.00000 0.00000 -0.00000 0.00000 2.65114 R41 2.65007 0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 0.00000 0.00000 -0.00000 0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 0.00000 0.00000 -0.00000 0.00000 2.64785 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69913 0.00000 -0.00000 0.00000 -0.00000 2.69913 A1 1.56373 0.00000 0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 -0.00000 0.00000 -0.00000 1.86931 A3 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A4 1.91096 -0.00000 -0.00000 0.00000 -0.00000 1.91096 A5 2.27378 0.00000 0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 -0.00000 -0.00000 0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 0.00000 -0.00000 0.00000 1.79351 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 1.90864 0.00000 0.00000 -0.00000 0.00000 1.90864 A14 1.92468 0.00000 0.00000 -0.00000 0.00000 1.92468 A15 1.94170 0.00000 -0.00000 0.00000 0.00000 1.94170 A16 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 0.00000 -0.00000 0.00000 -0.00000 1.92038 A19 1.90047 -0.00000 0.00000 0.00000 0.00000 1.90047 A20 1.87278 0.00000 -0.00000 0.00000 0.00000 1.87278 A21 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89321 -0.00000 0.00000 -0.00000 -0.00000 1.89321 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 -0.00000 -0.00000 0.00000 -0.00000 1.89622 A25 1.94583 -0.00000 -0.00000 0.00000 -0.00000 1.94583 A26 1.90580 0.00000 -0.00000 0.00000 -0.00000 1.90580 A27 2.14683 0.00000 0.00000 -0.00000 0.00000 2.14683 A28 2.10647 -0.00000 -0.00000 0.00000 -0.00000 2.10647 A29 2.02988 -0.00000 -0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 0.00000 -0.00000 0.00000 0.00000 1.92527 A31 1.93063 -0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92005 -0.00000 -0.00000 0.00000 -0.00000 1.92005 A33 1.89954 0.00000 0.00000 0.00000 0.00000 1.89954 A34 1.89642 0.00000 0.00000 -0.00000 0.00000 1.89642 A35 1.89118 0.00000 0.00000 -0.00000 0.00000 1.89118 A36 1.98258 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1.92684 A55 2.14389 -0.00000 -0.00000 -0.00000 -0.00000 2.14389 A56 2.21243 -0.00000 0.00000 0.00000 0.00000 2.21243 A57 1.92232 -0.00000 -0.00000 0.00000 0.00000 1.92232 A58 2.10624 0.00000 -0.00000 -0.00000 -0.00000 2.10624 A59 2.25462 0.00000 0.00000 -0.00000 0.00000 2.25462 A60 2.06896 -0.00000 -0.00000 0.00000 -0.00000 2.06896 A61 2.08481 0.00000 0.00000 -0.00000 0.00000 2.08481 A62 2.12941 -0.00000 -0.00000 -0.00000 -0.00000 2.12941 A63 2.12514 -0.00000 -0.00000 -0.00000 -0.00000 2.12514 A64 2.08552 -0.00000 0.00000 0.00000 0.00000 2.08553 A65 2.07252 0.00000 0.00000 -0.00000 -0.00000 2.07252 A66 2.00197 -0.00000 -0.00000 0.00000 -0.00000 2.00197 A67 2.12297 0.00000 -0.00000 0.00000 -0.00000 2.12297 A68 2.15824 0.00000 0.00000 -0.00000 0.00000 2.15824 A69 2.10955 -0.00000 -0.00000 0.00000 0.00000 2.10955 A70 2.10203 0.00000 0.00000 -0.00000 -0.00000 2.10203 A71 2.07160 -0.00000 -0.00000 0.00000 0.00000 2.07160 A72 2.11038 0.00000 0.00000 -0.00000 0.00000 2.11038 A73 2.07364 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3.14041 -0.00000 -0.00000 0.00000 0.00000 3.14041 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00021 D118 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 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 0.000025 0.000004 NO Predicted change in Energy=-1.914288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701743 2.561319 2 9 0 -3.564251 -1.135673 1.728415 3 9 0 -6.998793 -1.092816 -1.443582 4 8 0 -0.864750 0.296298 -1.249946 5 7 0 -2.135537 2.031954 0.742257 6 7 0 1.550929 -1.020038 0.227141 7 7 0 -1.833477 2.739990 -0.366226 8 7 0 -3.515280 3.729871 0.759081 9 7 0 8.659210 0.911917 -1.677971 10 6 0 -1.554883 -0.207046 -0.135178 11 6 0 -0.884125 -1.560252 0.255159 12 6 0 -1.433983 0.798783 1.032378 13 6 0 -3.029924 -0.450646 -0.476128 14 6 0 -0.801600 -2.504690 -0.945169 15 6 0 0.479669 -1.381911 0.865320 16 6 0 -3.962320 -0.898767 0.459997 17 6 0 -3.507811 -0.232442 -1.769785 18 6 0 2.650900 -0.965746 1.052942 19 6 0 -5.297006 -1.122095 0.166919 20 6 0 -4.838935 -0.442690 -2.115117 21 6 0 -3.139782 2.632592 1.396906 22 6 0 2.402113 -1.304593 2.359958 23 6 0 -5.712458 -0.884506 -1.134392 24 6 0 3.947701 -0.566700 0.488184 25 6 0 -2.690761 3.745947 -0.312993 26 6 0 5.110918 -0.519146 1.271037 27 6 0 4.033298 -0.222415 -0.868555 28 6 0 6.322946 -0.139925 0.719960 29 6 0 5.240469 0.158329 -1.431443 30 6 0 6.394721 0.201789 -0.638268 31 6 0 7.643036 0.593276 -1.211458 32 1 0 -1.525460 -2.012162 1.018083 33 1 0 -0.376794 1.029784 1.186582 34 1 0 -1.850144 0.392410 1.954148 35 1 0 -0.146592 -2.087113 -1.711250 36 1 0 -1.792573 -2.665221 -1.377418 37 1 0 -0.401439 -3.472637 -0.632680 38 1 0 -1.066353 1.250189 -1.305883 39 1 0 -2.801643 0.105049 -2.520010 40 1 0 -5.984063 -1.468863 0.929511 41 1 0 -5.197491 -0.270183 -3.123580 42 1 0 -3.552493 2.246617 2.318697 43 1 0 3.084735 -1.344335 3.196729 44 1 0 -2.712130 4.513934 -1.074115 45 1 0 5.076417 -0.781510 2.323167 46 1 0 3.134904 -0.257893 -1.474240 47 1 0 7.216263 -0.107032 1.334358 48 1 0 5.295647 0.422875 -2.482086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430785 0.000000 3 F 8.744294 4.675413 0.000000 4 O 4.596431 4.267140 6.292346 0.000000 5 N 5.057579 3.612146 6.180076 2.931941 0.000000 6 N 2.560016 5.332191 8.711737 3.122504 4.813526 7 N 5.914121 4.733273 6.521625 2.773270 1.349552 8 N 7.137786 4.961404 6.343887 4.780264 2.187897 9 N 9.346088 12.853369 15.787557 9.553429 11.119288 10 C 3.849720 2.893595 5.668569 1.404402 2.473898 11 C 2.830306 3.087690 6.363441 2.390082 3.835002 12 C 3.655485 2.960511 6.377745 2.405311 1.448123 13 C 5.008341 2.369553 4.135248 2.417581 2.906492 14 C 3.917834 4.080993 6.375500 2.818228 5.020751 15 C 1.747025 4.142325 7.832113 3.016321 4.302199 16 C 5.222229 1.350359 3.589072 3.734572 3.464958 17 C 6.249091 3.613366 3.610208 2.745100 3.649793 18 C 2.535378 6.254058 9.968218 4.388148 5.656210 19 C 6.530111 2.332573 2.343213 4.864591 4.502658 20 C 7.395732 4.108258 2.353425 4.133857 4.647237 21 C 5.939459 3.806560 6.069515 4.199984 1.340835 22 C 1.710515 6.002073 10.143411 5.125100 5.860015 23 C 7.489787 3.587972 1.339272 4.990784 4.982159 24 C 3.975909 7.634876 11.128084 5.188983 6.619920 25 C 7.055620 5.362886 6.576550 4.014010 2.087965 26 C 4.698509 8.709068 12.423500 6.536736 7.700574 27 C 4.972800 8.080906 11.081303 4.940181 6.762501 28 C 6.072992 9.988251 13.529880 7.465506 8.732897 29 C 6.289769 9.443635 12.303050 6.109474 7.914601 30 C 6.761450 10.323329 13.480013 7.285808 8.832930 31 C 8.185782 11.714752 14.740419 8.513055 10.075083 32 H 2.767356 2.330123 6.071439 3.302950 4.099165 33 H 3.259156 3.891358 7.434653 2.590901 2.072425 34 H 3.393797 2.307414 6.345002 3.353573 2.058697 35 H 4.382723 4.941349 6.929136 2.531640 5.190599 36 H 4.786390 3.889031 5.438893 3.106075 5.164698 37 H 3.829468 4.586890 7.060184 3.847148 5.932797 38 H 5.193301 4.597695 6.379849 0.976566 2.439096 39 H 6.457758 4.491112 4.495514 2.324047 3.846954 40 H 6.933421 2.569971 2.608191 5.837224 5.205952 41 H 8.351461 5.192148 2.596884 4.754372 5.442435 42 H 5.845065 3.433432 6.097830 4.874722 2.130494 43 H 2.445364 6.812378 11.102850 6.169524 6.683936 44 H 7.990077 6.363831 7.067364 4.607839 3.129200 45 H 4.429050 8.668351 12.652905 7.016143 7.901085 46 H 4.904639 7.477043 10.168080 4.044090 6.159043 47 H 6.771536 10.836644 14.517456 8.493766 9.611556 48 H 7.113905 9.932532 12.430972 6.283684 8.258815 6 7 8 9 10 6 N 0.000000 7 N 5.093535 0.000000 8 N 6.964988 2.252696 0.000000 9 N 7.608519 10.731217 12.731783 0.000000 10 C 3.230835 2.969178 4.488003 10.390379 0.000000 11 C 2.494415 4.447412 5.929782 10.046087 1.559951 12 C 3.586951 2.425691 3.605241 10.451381 1.545800 13 C 4.669369 3.409358 4.386118 11.829491 1.533406 14 C 3.018758 5.376487 7.009870 10.085492 2.550037 15 C 1.298392 4.884405 6.488545 8.867631 2.553567 16 C 5.519496 4.295948 4.659784 12.928747 2.574581 17 C 5.495350 3.689001 4.700547 12.221064 2.546864 18 C 1.376529 5.988001 7.756091 6.861727 4.435749 19 C 6.848960 5.214977 5.202574 14.223811 3.864203 20 C 6.830071 4.713900 5.236729 13.572987 3.841964 21 C 6.059111 2.196953 1.323571 12.313887 3.594820 22 C 2.313956 6.459950 7.932476 7.769753 4.805011 23 C 7.391138 5.364097 5.450257 14.493704 4.329297 24 C 2.453197 6.714629 8.615683 5.392296 5.549447 25 C 6.402990 1.322769 1.352565 11.777807 4.116793 26 C 3.743546 7.843929 9.629514 4.830628 6.819659 27 C 2.828234 6.591451 8.674721 4.831245 5.636119 28 C 4.877460 8.717852 10.572016 3.509213 7.924389 29 C 4.213330 7.605285 9.706567 3.509482 6.927525 30 C 5.069922 8.615086 10.611695 2.590980 7.975992 31 C 6.464218 9.753313 11.757095 1.162659 9.295193 32 H 3.327772 4.959248 6.082549 10.933730 2.142270 33 H 2.972947 2.730923 4.162129 9.479923 2.159789 34 H 4.067537 3.300840 3.916568 11.131429 2.193584 35 H 2.788832 5.287305 7.161557 9.302550 2.828770 36 H 4.057123 5.499135 6.959134 11.051064 2.764468 37 H 3.250581 6.381103 7.969262 10.119897 3.498861 38 H 3.788701 1.921182 4.050943 9.738556 1.932031 39 H 5.268543 3.538227 4.939742 11.520036 2.709103 40 H 7.580954 6.051507 5.757670 15.062952 4.726879 41 H 7.571710 5.289682 5.822828 13.981964 4.712020 42 H 6.410192 3.226026 2.152633 12.918223 4.004049 43 H 3.358003 7.318823 8.674669 7.741327 5.824181 44 H 7.105757 2.102383 2.149514 11.943474 4.950603 45 H 4.108441 8.208559 9.829353 5.631448 7.095605 46 H 2.446332 5.907606 8.069382 5.650480 4.877476 47 H 5.844272 9.638221 11.411344 3.492060 8.893960 48 H 4.841985 7.789114 9.953583 3.492752 7.268737 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526596 0.000000 14 C 1.529563 3.901735 3.066679 0.000000 15 C 1.504671 2.906097 3.870914 2.485992 0.000000 16 C 3.155123 3.098674 1.395172 3.813611 4.486533 17 C 3.570323 3.635424 1.396258 3.628592 4.915796 18 C 3.672370 4.449748 5.905518 4.275577 2.218702 19 C 4.435458 4.400197 2.450309 4.832906 5.824538 20 C 4.744225 4.800175 2.441079 4.681954 6.168686 21 C 4.896072 2.530906 3.609250 6.110980 5.431320 22 C 3.910869 4.571902 6.187053 4.756877 2.436331 23 C 5.069544 5.082686 2.795985 5.174681 6.526001 24 C 4.938420 5.578819 7.044900 5.325991 3.582464 25 C 5.634046 3.474952 4.213435 6.560415 6.142880 26 C 6.168992 6.680541 8.326499 6.619051 4.728366 27 C 5.218581 5.877717 7.077795 5.347045 4.120562 28 C 7.360383 7.819765 9.434158 7.689209 5.975579 29 C 6.580942 7.143452 8.347626 6.620780 5.505694 30 C 7.542188 8.027208 9.448592 7.694560 6.305293 31 C 8.916341 9.352503 10.749073 8.998900 7.715452 32 H 1.094343 2.812469 2.633327 2.149632 2.107390 33 H 2.798789 1.093064 3.463434 4.149377 2.579343 34 H 2.762724 1.089948 2.829994 4.230682 3.124386 35 H 2.165248 4.184886 3.537959 1.091002 2.743761 36 H 2.170609 4.234977 2.692156 1.092994 3.440907 37 H 2.162975 4.699319 4.008226 1.093024 2.718730 38 H 3.220037 2.409644 2.727076 3.781445 3.745965 39 H 3.761870 3.869267 2.130344 3.645687 4.943533 40 H 5.145140 5.084881 3.426299 5.607609 6.464635 41 H 5.628968 5.707773 3.426356 5.390951 7.026906 42 H 5.086318 2.870353 3.919101 6.387108 5.615768 43 H 4.944826 5.449420 7.188714 5.797012 3.496176 44 H 6.481073 4.457951 5.010553 7.275152 6.979253 45 H 6.356977 6.822666 8.582441 6.942799 4.859619 46 H 4.565036 5.317371 6.248078 4.563341 3.713116 47 H 8.300169 8.702784 10.410585 8.673589 6.872191 48 H 7.043783 7.601361 8.608254 6.936078 6.136450 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640086 6.814342 0.000000 19 C 1.384615 2.782718 7.998669 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744979 4.286234 6.826298 4.501574 4.967775 22 C 6.654363 7.289135 1.372954 8.007444 8.555813 23 C 2.367544 2.385241 8.645044 1.386527 1.385664 24 C 7.917038 7.797103 1.469654 9.266946 9.165017 25 C 4.877268 4.314788 7.252529 5.542623 5.040534 26 C 9.117321 9.143921 2.509722 10.483679 10.510541 27 C 8.133413 7.594777 2.481072 9.430599 8.962084 28 C 10.316497 10.141557 3.778462 11.674493 11.520282 29 C 9.454433 8.763537 3.760529 10.734646 10.120425 30 C 10.473094 9.976424 4.270776 11.793959 11.348633 31 C 11.819655 11.195309 5.699077 13.125819 12.557445 32 H 2.736676 3.856077 4.305599 3.967526 4.822790 33 H 4.135605 4.487381 3.628627 5.466149 5.742830 34 H 2.891524 4.123830 4.787082 4.167586 5.117536 35 H 4.548215 3.839404 4.089521 5.566466 4.988519 36 H 3.347276 3.002400 5.342221 4.128833 3.842416 37 H 4.527541 4.630488 4.294485 5.489170 5.574009 38 H 4.015341 2.893807 4.928732 5.069053 4.213439 39 H 3.351904 1.084164 6.606271 3.866821 2.148142 40 H 2.152417 3.866103 8.650488 1.083440 3.410881 41 H 3.842238 2.165457 8.917645 3.400446 1.084121 42 H 3.676433 4.781570 7.099543 4.361387 5.342846 43 H 7.572926 8.328519 2.219766 8.915309 9.581921 44 H 5.763142 4.862629 7.956970 6.323494 5.493187 45 H 9.229513 9.525897 2.744184 10.600628 10.868642 46 H 7.383940 6.649335 2.668701 8.633502 8.001686 47 H 11.240643 11.164999 4.653936 12.608536 12.543498 48 H 9.803700 8.856506 4.628107 11.027623 10.178095 21 22 23 24 25 21 C 0.000000 22 C 6.865966 0.000000 23 C 5.039455 8.844954 0.000000 24 C 7.829027 2.537098 9.800634 0.000000 25 C 2.089243 7.654410 5.589852 7.956757 0.000000 26 C 8.833082 3.023293 11.093468 1.402923 9.031410 27 C 8.045896 3.775602 9.771836 1.402355 7.827484 28 C 9.883740 4.406697 12.200162 2.424385 9.869848 29 C 9.184233 4.956927 11.006468 2.425259 8.776465 30 C 10.047760 5.215310 12.165934 2.801316 9.757707 31 C 11.279696 6.619984 13.437224 4.229637 10.841307 32 H 4.931864 4.210357 4.841044 5.685565 6.023746 33 H 3.201145 3.814244 6.125416 4.662380 3.870492 34 H 2.644258 4.596323 5.107549 6.056728 4.134341 35 H 6.394954 4.866514 5.723451 4.890031 6.515559 36 H 6.130144 5.780543 4.312250 6.390228 6.560702 37 H 6.992251 4.638556 5.929339 5.349377 7.579654 38 H 3.676304 5.656462 5.115918 5.626767 3.139003 39 H 4.673869 7.271881 3.372240 7.419847 4.259033 40 H 5.013016 8.508884 2.162160 9.982415 6.291573 41 H 5.752832 9.428318 2.144633 9.837038 5.505670 42 H 1.081205 6.933263 5.137431 8.216961 3.149026 43 H 7.602626 1.080619 9.816346 2.947141 8.460820 44 H 3.135009 8.473700 6.176468 8.520973 1.081465 45 H 8.945388 2.725229 11.329834 2.165018 9.368899 46 H 7.481314 4.041489 8.876032 2.146418 7.163630 47 H 10.712474 5.065772 13.185257 3.407462 10.756781 48 H 9.543893 5.899328 11.167090 3.408624 8.917987 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136968 8.074133 7.515916 8.388941 33 H 5.702746 5.023993 6.817072 6.258365 7.061804 34 H 7.053649 6.554430 8.282873 7.860903 8.644926 35 H 6.244515 4.653892 7.180337 5.843006 7.012784 36 H 7.699230 6.337745 8.754300 7.578854 8.706197 37 H 6.537074 5.503314 7.625874 6.756705 7.725880 38 H 6.923131 5.325998 7.787053 6.401869 7.563893 39 H 8.796038 7.039243 9.685842 8.115625 9.387407 40 H 11.140790 10.253496 12.380325 11.584988 12.589015 41 H 11.208834 9.502362 12.145379 10.582909 11.865029 42 H 9.154329 8.590630 10.284738 9.784716 10.576958 43 H 2.914557 4.322616 4.250999 5.322139 5.296575 44 H 9.593316 8.244759 10.320354 9.074294 10.085598 45 H 1.084897 3.404082 2.129727 3.873926 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159063 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382054 3.255957 0.000000 34 H 10.009090 2.600693 1.779371 0.000000 35 H 8.253035 3.058782 4.262097 4.741863 0.000000 36 H 9.983791 2.497251 4.715038 4.522361 1.776205 37 H 9.032177 2.474153 4.856143 4.871244 1.774242 38 H 8.734639 4.031691 2.595468 3.460912 3.485379 39 H 10.537647 4.316170 4.524804 4.583232 3.536801 40 H 13.947544 4.492456 6.144166 4.647957 6.436763 41 H 13.010800 5.802730 6.595948 6.117768 5.550450 42 H 11.854763 4.892613 3.584331 2.543418 6.828019 43 H 6.630577 5.142605 4.653957 5.377111 5.922959 44 H 11.073387 6.955243 4.764855 5.186555 7.110679 45 H 4.579426 6.841237 5.857485 7.035020 6.727625 46 H 4.595302 5.568494 4.590219 6.085017 3.764364 47 H 2.674648 8.952500 7.679108 9.101281 8.210242 48 H 2.674653 8.044133 6.782629 8.410911 6.042532 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982832 4.816680 0.000000 39 H 3.161982 4.703491 2.407630 0.000000 40 H 4.931712 6.133616 6.047652 4.950171 0.000000 41 H 4.514283 6.281912 4.762547 2.499037 4.299195 42 H 6.394117 7.165867 4.506810 5.344453 4.652650 43 H 6.815842 5.598880 6.651060 8.332542 9.348736 44 H 7.244159 8.325832 3.662558 4.640786 7.107314 45 H 8.026564 6.781305 7.418317 9.290112 11.169107 46 H 5.484946 4.852682 4.466902 6.038870 9.507892 47 H 9.749728 8.557214 8.798560 10.735901 13.276561 48 H 7.810217 7.145075 6.522496 8.103614 11.935222 41 42 43 44 45 41 H 0.000000 42 H 6.217610 0.000000 43 H 10.473556 7.597281 0.000000 44 H 5.767591 4.166306 9.282406 0.000000 45 H 11.639661 9.144817 2.246482 10.012229 0.000000 46 H 8.494073 8.085804 4.795917 7.557661 4.296970 47 H 13.190949 11.066829 4.697751 11.212808 2.451857 48 H 10.535549 10.230501 6.345084 9.101849 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760243 0.0623321 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4209255016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2556 2043. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1445 723. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000470 -0.000002915 -0.000001984 2 9 0.000000295 -0.000002236 -0.000000695 3 9 -0.000000108 0.000001159 -0.000000170 4 8 -0.000000209 0.000001321 0.000000548 5 7 -0.000000002 -0.000001006 0.000002674 6 7 0.000000152 -0.000000156 -0.000001295 7 7 -0.000000277 0.000000242 0.000003495 8 7 -0.000000174 -0.000001074 0.000004846 9 7 -0.000000298 0.000002479 -0.000000040 10 6 0.000000023 0.000000024 0.000000112 11 6 0.000000097 -0.000000348 -0.000001539 12 6 0.000000076 -0.000001250 0.000001243 13 6 -0.000000054 0.000000332 -0.000000073 14 6 0.000000047 0.000000977 -0.000002662 15 6 0.000000174 -0.000000994 -0.000001472 16 6 0.000000063 -0.000000828 -0.000000346 17 6 -0.000000228 0.000001755 0.000000331 18 6 0.000000174 -0.000001075 -0.000001337 19 6 0.000000142 -0.000000562 -0.000000412 20 6 -0.000000284 0.000002060 0.000000285 21 6 0.000000024 -0.000001881 0.000003577 22 6 0.000000399 -0.000002535 -0.000001698 23 6 -0.000000110 0.000000907 -0.000000181 24 6 0.000000121 -0.000000322 -0.000001046 25 6 -0.000000256 0.000000140 0.000004737 26 6 0.000000222 -0.000001125 -0.000001186 27 6 -0.000000123 0.000001255 -0.000000748 28 6 0.000000078 -0.000000456 -0.000000818 29 6 -0.000000256 0.000001969 -0.000000451 30 6 -0.000000113 0.000001140 -0.000000549 31 6 -0.000000157 0.000001884 -0.000000266 32 1 0.000000286 -0.000001275 -0.000001988 33 1 0.000000079 -0.000001401 0.000001338 34 1 0.000000250 -0.000002377 0.000000791 35 1 -0.000000092 0.000001926 -0.000002257 36 1 -0.000000005 0.000001438 -0.000002679 37 1 0.000000137 0.000000680 -0.000003794 38 1 -0.000000270 0.000001411 0.000001681 39 1 -0.000000341 0.000002664 0.000000614 40 1 0.000000211 -0.000001482 -0.000000754 41 1 -0.000000415 0.000003194 0.000000499 42 1 0.000000158 -0.000002891 0.000003154 43 1 0.000000507 -0.000003459 -0.000001854 44 1 -0.000000455 0.000001032 0.000005615 45 1 0.000000401 -0.000002337 -0.000001491 46 1 -0.000000183 0.000001879 -0.000000601 47 1 0.000000193 -0.000001069 -0.000001002 48 1 -0.000000371 0.000003185 -0.000000152 ------------------------------------------------------------------- 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 0.000000087 RMS 0.000000023 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= -2.73D-11 DEPred=-1.91D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.15728417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61098 0.38902 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 0.00000 -0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 -0.00000 0.00000 -0.00000 0.00000 2.65393 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 -0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 0.00000 2.73656 R9 2.53381 0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 -0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 -0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50119 0.00000 0.00000 -0.00000 -0.00000 2.50119 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 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 0.00000 -0.00000 -0.00000 2.61654 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 -0.00000 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3.14041 D116 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D117 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D122 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 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 0.000120 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.263995D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750569 -1.701777 2.561313 2 9 0 -3.564247 -1.135661 1.728423 3 9 0 -6.998803 -1.092803 -1.443558 4 8 0 -0.864752 0.296277 -1.249960 5 7 0 -2.135517 2.031953 0.742240 6 7 0 1.550924 -1.020044 0.227142 7 7 0 -1.833460 2.739979 -0.366251 8 7 0 -3.515242 3.729884 0.759066 9 7 0 8.659193 0.911970 -1.677954 10 6 0 -1.554881 -0.207056 -0.135186 11 6 0 -0.884129 -1.560264 0.255156 12 6 0 -1.433970 0.798778 1.032365 13 6 0 -3.029926 -0.450650 -0.476127 14 6 0 -0.801608 -2.504706 -0.945169 15 6 0 0.479665 -1.381926 0.865317 16 6 0 -3.962320 -0.898760 0.460005 17 6 0 -3.507818 -0.232452 -1.769783 18 6 0 2.650896 -0.965759 1.052943 19 6 0 -5.297009 -1.122082 0.166934 20 6 0 -4.838945 -0.442694 -2.115107 21 6 0 -3.139749 2.632606 1.396895 22 6 0 2.402110 -1.304621 2.359955 23 6 0 -5.712465 -0.884498 -1.134376 24 6 0 3.947695 -0.566701 0.488189 25 6 0 -2.690733 3.745945 -0.313016 26 6 0 5.110915 -0.519162 1.271038 27 6 0 4.033285 -0.222388 -0.868544 28 6 0 6.322939 -0.139927 0.719965 29 6 0 5.240453 0.158370 -1.431428 30 6 0 6.394709 0.201815 -0.638257 31 6 0 7.643021 0.593318 -1.211443 32 1 0 -1.525466 -2.012169 1.018081 33 1 0 -0.376779 1.029773 1.186562 34 1 0 -1.850129 0.392413 1.954138 35 1 0 -0.146595 -2.087135 -1.711249 36 1 0 -1.792580 -2.665231 -1.377420 37 1 0 -0.401453 -3.472655 -0.632676 38 1 0 -1.066351 1.250169 -1.305902 39 1 0 -2.801651 0.105030 -2.520014 40 1 0 -5.984064 -1.468840 0.929532 41 1 0 -5.197505 -0.270192 -3.123570 42 1 0 -3.552456 2.246641 2.318692 43 1 0 3.084732 -1.344369 3.196726 44 1 0 -2.712102 4.513927 -1.074143 45 1 0 5.076419 -0.781550 2.323162 46 1 0 3.134889 -0.257854 -1.474226 47 1 0 7.216259 -0.107046 1.334360 48 1 0 5.295628 0.422938 -2.482066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430782 0.000000 3 F 8.744291 4.675412 0.000000 4 O 4.596443 4.267141 6.292346 0.000000 5 N 5.057594 3.612147 6.180078 2.931941 0.000000 6 N 2.560016 5.332184 8.711738 3.122503 4.813508 7 N 5.914139 4.733272 6.521624 2.773268 1.349552 8 N 7.137800 4.961409 6.343900 4.780266 2.187897 9 N 9.346089 12.853352 15.787555 9.553417 11.119238 10 C 3.849727 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835002 12 C 3.655499 2.960512 6.377746 2.405311 1.448123 13 C 5.008343 2.369553 4.135248 2.417581 2.906494 14 C 3.917827 4.081000 6.375508 2.818225 5.020751 15 C 1.747024 4.142321 7.832113 3.016326 4.302197 16 C 5.222227 1.350359 3.589072 3.734572 3.464959 17 C 6.249094 3.613366 3.610208 2.745099 3.649795 18 C 2.535378 6.254049 9.968217 4.388152 5.656196 19 C 6.530107 2.332573 2.343213 4.864590 4.502660 20 C 7.395733 4.108258 2.353425 4.133856 4.647239 21 C 5.939471 3.806566 6.069526 4.199986 1.340835 22 C 1.710515 6.002065 10.143409 5.125109 5.860016 23 C 7.489785 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634865 11.128084 5.188982 6.619895 25 C 7.055636 5.362889 6.576555 4.014010 2.087965 26 C 4.698510 8.709058 12.423501 6.536739 7.700557 27 C 4.972799 8.080891 11.081302 4.940168 6.762455 28 C 6.072993 9.988239 13.529879 7.465506 8.732871 29 C 6.289769 9.443618 12.303048 6.109458 7.914549 30 C 6.761451 10.323314 13.480011 7.285799 8.832889 31 C 8.185783 11.714736 14.740418 8.513044 10.075036 32 H 2.767353 2.330124 6.071435 3.302950 4.099167 33 H 3.259175 3.891358 7.434653 2.590902 2.072425 34 H 3.393807 2.307413 6.345002 3.353574 2.058697 35 H 4.382715 4.941356 6.929150 2.531638 5.190598 36 H 4.786384 3.889043 5.438903 3.106066 5.164698 37 H 3.829456 4.586894 7.060188 3.847146 5.932797 38 H 5.193316 4.597695 6.379848 0.976566 2.439096 39 H 6.457763 4.491111 4.495514 2.324046 3.846956 40 H 6.933416 2.569971 2.608190 5.837224 5.205953 41 H 8.351462 5.192149 2.596884 4.754371 5.442438 42 H 5.845075 3.433442 6.097846 4.874725 2.130494 43 H 2.445364 6.812370 11.102847 6.169535 6.683939 44 H 7.990095 6.363833 7.067368 4.607839 3.129200 45 H 4.429053 8.668345 12.652907 7.016154 7.901084 46 H 4.904637 7.477027 10.168077 4.044067 6.158987 47 H 6.771538 10.836634 14.517456 8.493769 9.611536 48 H 7.113904 9.932513 12.430969 6.283661 8.258752 6 7 8 9 10 6 N 0.000000 7 N 5.093520 0.000000 8 N 6.964969 2.252696 0.000000 9 N 7.608518 10.731167 12.731714 0.000000 10 C 3.230829 2.969177 4.488006 10.390364 0.000000 11 C 2.494415 4.447410 5.929784 10.046086 1.559951 12 C 3.586934 2.425691 3.605241 10.451343 1.545800 13 C 4.669366 3.409357 4.386126 11.829481 1.533406 14 C 3.018765 5.376484 7.009875 10.085504 2.550037 15 C 1.298392 4.884405 6.488542 8.867630 2.553567 16 C 5.519492 4.295947 4.659792 12.928735 2.574581 17 C 5.495351 3.689000 4.700557 12.221059 2.546864 18 C 1.376529 5.987992 7.756074 6.861727 4.435746 19 C 6.848958 5.214975 5.202584 14.223802 3.864204 20 C 6.830072 4.713899 5.236742 13.572985 3.841964 21 C 6.059091 2.196953 1.323571 12.313825 3.594824 22 C 2.313956 6.459957 7.932474 7.769754 4.805014 23 C 7.391138 5.364096 5.450269 14.493699 4.329297 24 C 2.453197 6.714607 8.615651 5.392296 5.549440 25 C 6.402974 1.322769 1.352565 11.777745 4.116795 26 C 3.743546 7.843918 9.629490 4.830628 6.819656 27 C 2.828233 6.591405 8.674666 4.831245 5.636103 28 C 4.877459 8.717831 10.571981 3.509214 7.924383 29 C 4.213329 7.605232 9.706501 3.509482 6.927507 30 C 5.069921 8.615046 10.611640 2.590980 7.975979 31 C 6.464218 9.753266 11.757031 1.162659 9.295178 32 H 3.327773 4.959248 6.082554 10.933731 2.142270 33 H 2.972924 2.730925 4.162127 9.479879 2.159789 34 H 4.067519 3.300840 3.916569 11.131391 2.193584 35 H 2.788837 5.287302 7.161561 9.302561 2.828771 36 H 4.057127 5.499130 6.959140 11.051075 2.764466 37 H 3.250594 6.381100 7.969266 10.119923 3.498861 38 H 3.788696 1.921180 4.050944 9.738531 1.932031 39 H 5.268545 3.538226 4.939751 11.520032 2.709102 40 H 7.580951 6.051506 5.757680 15.062942 4.726879 41 H 7.571713 5.289681 5.822841 13.981966 4.712020 42 H 6.410172 3.226026 2.152633 12.918161 4.004054 43 H 3.358003 7.318833 8.674669 7.741329 5.824185 44 H 7.105742 2.102383 2.149514 11.943409 4.950604 45 H 4.108442 8.208565 9.829347 5.631448 7.095608 46 H 2.446330 5.907546 8.069318 5.650480 4.877453 47 H 5.844272 9.638207 11.411315 3.492060 8.893957 48 H 4.841984 7.789046 9.953504 3.492752 7.268714 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901734 3.066683 0.000000 15 C 1.504672 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813618 4.486531 17 C 3.570322 3.635425 1.396258 3.628595 4.915797 18 C 3.672370 4.449735 5.905516 4.275581 2.218702 19 C 4.435459 4.400198 2.450309 4.832914 5.824536 20 C 4.744225 4.800175 2.441080 4.681959 6.168687 21 C 4.896074 2.530906 3.609258 6.110985 5.431317 22 C 3.910869 4.571903 6.187054 4.756875 2.436331 23 C 5.069545 5.082686 2.795985 5.174688 6.526001 24 C 4.938420 5.578797 7.044896 5.325998 3.582464 25 C 5.634047 3.474952 4.213439 6.560415 6.142879 26 C 6.168992 6.680528 8.326498 6.619054 4.728366 27 C 5.218580 5.877679 7.077785 5.347059 4.120561 28 C 7.360383 7.819745 9.434154 7.689214 5.975579 29 C 6.580941 7.143411 8.347615 6.620795 5.505693 30 C 7.542187 8.027176 9.448583 7.694571 6.305293 31 C 8.916340 9.352468 10.749063 8.998912 7.715452 32 H 1.094343 2.812472 2.633324 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149374 2.579339 34 H 2.762724 1.089948 2.829994 4.230683 3.124380 35 H 2.165248 4.184883 3.537967 1.091002 2.743760 36 H 2.170609 4.234977 2.692159 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093023 2.718731 38 H 3.220037 2.409645 2.727075 3.781442 3.745969 39 H 3.761869 3.869267 2.130343 3.645686 4.943535 40 H 5.145141 5.084882 3.426299 5.607618 6.464633 41 H 5.628968 5.707774 3.426356 5.390955 7.026908 42 H 5.086322 2.870353 3.919111 6.387116 5.615763 43 H 4.944826 5.449423 7.188715 5.797009 3.496176 44 H 6.481073 4.457951 5.010555 7.275152 6.979253 45 H 6.356979 6.822665 8.582443 6.942799 4.859620 46 H 4.565034 5.317325 6.248065 4.563359 3.713114 47 H 8.300169 8.702769 10.410582 8.673593 6.872192 48 H 7.043782 7.601313 8.608239 6.936096 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640082 6.814343 0.000000 19 C 1.384615 2.782718 7.998665 0.000000 20 C 2.758201 1.391168 8.149101 2.424687 0.000000 21 C 3.744987 4.286243 6.826280 4.501583 4.967786 22 C 6.654359 7.289138 1.372954 8.007440 8.555815 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917032 7.797104 1.469654 9.266941 9.165018 25 C 4.877272 4.314793 7.252516 5.542627 5.040540 26 C 9.117316 9.143924 2.509723 10.483675 10.510544 27 C 8.133402 7.594773 2.481072 9.430592 8.962082 28 C 10.316490 10.141558 3.778462 11.674488 11.520284 29 C 9.454421 8.763531 3.760529 10.734637 10.120423 30 C 10.473084 9.976421 4.270776 11.793952 11.348632 31 C 11.819644 11.195305 5.699077 13.125811 12.557444 32 H 2.736674 3.856073 4.305599 3.967524 4.822786 33 H 4.135605 4.487382 3.628611 5.466149 5.742830 34 H 2.891524 4.123830 4.787067 4.167586 5.117536 35 H 4.548224 3.839413 4.089523 5.566477 4.988530 36 H 3.347286 3.002399 5.342223 4.128845 3.842420 37 H 4.527545 4.630489 4.294493 5.489175 5.574011 38 H 4.015341 2.893806 4.928733 5.069052 4.213438 39 H 3.351904 1.084164 6.606275 3.866821 2.148143 40 H 2.152417 3.866103 8.650483 1.083440 3.410881 41 H 3.842238 2.165457 8.917649 3.400447 1.084121 42 H 3.676445 4.781581 7.099521 4.361401 5.342860 43 H 7.572922 8.328522 2.219766 8.915303 9.581922 44 H 5.763145 4.862633 7.956959 6.323497 5.493192 45 H 9.229512 9.525903 2.744185 10.600627 10.868647 46 H 7.383927 6.649327 2.668700 8.633493 8.001682 47 H 11.240637 11.165001 4.653937 12.608531 12.543501 48 H 9.803686 8.856497 4.628107 11.027613 10.178091 21 22 23 24 25 21 C 0.000000 22 C 6.865962 0.000000 23 C 5.039466 8.844952 0.000000 24 C 7.828995 2.537099 9.800633 0.000000 25 C 2.089243 7.654413 5.589857 7.956731 0.000000 26 C 8.833059 3.023295 11.093468 1.402923 9.031393 27 C 8.045845 3.775602 9.771832 1.402355 7.827432 28 C 9.883705 4.406698 12.200161 2.424385 9.869819 29 C 9.184173 4.956927 11.006463 2.425259 8.776403 30 C 10.047709 5.215311 12.165931 2.801316 9.757658 31 C 11.279639 6.619985 13.437221 4.229637 10.841250 32 H 4.931870 4.210356 4.841040 5.685565 6.023748 33 H 3.201143 3.814246 6.125417 4.662352 3.870492 34 H 2.644258 4.596319 5.107549 6.056704 4.134341 35 H 6.394958 4.866511 5.723463 4.890036 6.515560 36 H 6.130152 5.780541 4.312259 6.390234 6.560702 37 H 6.992255 4.638553 5.929343 5.349392 7.579655 38 H 3.676305 5.656472 5.115917 5.626760 3.139002 39 H 4.673877 7.271886 3.372240 7.419849 4.259038 40 H 5.013025 8.508877 2.162160 9.982408 6.291577 41 H 5.752842 9.428320 2.144633 9.837042 5.505676 42 H 1.081205 6.933254 5.137446 8.216927 3.149026 43 H 7.602623 1.080619 9.816343 2.947142 8.460826 44 H 3.135009 8.473706 6.176472 8.520948 1.081465 45 H 8.945381 2.725232 11.329836 2.165019 9.368900 46 H 7.481255 4.041488 8.876027 2.146418 7.163567 47 H 10.712446 5.065774 13.185257 3.407462 10.756759 48 H 9.543822 5.899328 11.167084 3.408624 8.917909 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716435 3.716604 2.451652 2.451511 1.428321 32 H 6.806953 6.136969 8.074133 7.515916 8.388942 33 H 5.702729 5.023946 6.817047 6.258316 7.061765 34 H 7.053632 6.554394 8.282851 7.860865 8.644894 35 H 6.244516 4.653905 7.180341 5.843020 7.012792 36 H 7.699233 6.337756 8.754304 7.578866 8.706206 37 H 6.537083 5.503342 7.625888 6.756734 7.725903 38 H 6.923132 5.325973 7.787048 6.401840 7.563875 39 H 8.796043 7.039240 9.685845 8.115621 9.387406 40 H 11.140784 10.253488 12.380318 11.584979 12.589006 41 H 11.208839 9.502363 12.145384 10.582909 11.865032 42 H 9.154301 8.590579 10.284700 9.784657 10.576906 43 H 2.914559 4.322616 4.251001 5.322140 5.296576 44 H 9.593302 8.244707 10.320327 9.074230 10.085549 45 H 1.084897 3.404083 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409573 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382011 3.255960 0.000000 34 H 10.009054 2.600697 1.779371 0.000000 35 H 8.253045 3.058782 4.262090 4.741862 0.000000 36 H 9.983800 2.497252 4.715035 4.522365 1.776205 37 H 9.032202 2.474151 4.856140 4.871244 1.774243 38 H 8.734617 4.031691 2.595469 3.460912 3.485378 39 H 10.537645 4.316166 4.524805 4.583232 3.536808 40 H 13.947535 4.492454 6.144167 4.647957 6.436775 41 H 13.010803 5.802726 6.595949 6.117768 5.550462 42 H 11.854705 4.892621 3.584328 2.543418 6.828025 43 H 6.630579 5.142604 4.653962 5.377108 5.922955 44 H 11.073328 6.955245 4.764856 5.186556 7.110679 45 H 4.579426 6.841238 5.857484 7.035015 6.727622 46 H 4.595303 5.568494 4.590162 6.084976 3.764384 47 H 2.674648 8.952501 7.679090 9.101262 8.210244 48 H 2.674653 8.044134 6.782571 8.410866 6.042550 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982824 4.816678 0.000000 39 H 3.161976 4.703490 2.407629 0.000000 40 H 4.931726 6.133622 6.047651 4.950171 0.000000 41 H 4.514284 6.281913 4.762546 2.499037 4.299195 42 H 6.394130 7.165873 4.506812 5.344462 4.652665 43 H 6.815839 5.598876 6.651073 8.332549 9.348729 44 H 7.244157 8.325832 3.662557 4.640790 7.107317 45 H 8.026563 6.781306 7.418329 9.290121 11.169103 46 H 5.484960 4.852717 4.466865 6.038862 9.507883 47 H 9.749731 8.557224 8.798559 10.735906 13.276555 48 H 7.810232 7.145111 6.522457 8.103605 11.935212 41 42 43 44 45 41 H 0.000000 42 H 6.217624 0.000000 43 H 10.473559 7.597273 0.000000 44 H 5.767596 4.166306 9.282415 0.000000 45 H 11.639668 9.144804 2.246485 10.012233 0.000000 46 H 8.494073 8.085746 4.795917 7.557596 4.296970 47 H 13.190954 11.066796 4.697754 11.212788 2.451857 48 H 10.535548 10.230432 6.345085 9.101767 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760237 0.0623324 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4213237842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2410 917. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3514 230. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000455 -0.000002851 -0.000001872 2 9 0.000000327 -0.000002225 -0.000000702 3 9 -0.000000155 0.000001155 -0.000000206 4 8 -0.000000163 0.000001372 0.000000586 5 7 -0.000000134 -0.000001019 0.000002835 6 7 -0.000000001 -0.000000215 -0.000001255 7 7 -0.000000127 0.000000317 0.000003443 8 7 -0.000000109 -0.000001243 0.000004853 9 7 -0.000000258 0.000002473 -0.000000041 10 6 -0.000000063 0.000000026 0.000000046 11 6 0.000000180 -0.000000409 -0.000001570 12 6 0.000000112 -0.000001365 0.000001170 13 6 -0.000000029 0.000000300 0.000000122 14 6 0.000000015 0.000001042 -0.000002610 15 6 0.000000229 -0.000000946 -0.000001612 16 6 0.000000194 -0.000000779 -0.000000463 17 6 -0.000000212 0.000001774 0.000000330 18 6 0.000000256 -0.000001002 -0.000001362 19 6 0.000000037 -0.000000569 -0.000000501 20 6 -0.000000238 0.000002078 0.000000224 21 6 -0.000000012 -0.000001725 0.000003467 22 6 0.000000403 -0.000002583 -0.000001705 23 6 -0.000000091 0.000000858 -0.000000021 24 6 0.000000072 -0.000000300 -0.000001134 25 6 -0.000000394 0.000000215 0.000004771 26 6 0.000000212 -0.000001134 -0.000001176 27 6 -0.000000056 0.000001241 -0.000000665 28 6 0.000000169 -0.000000342 -0.000001160 29 6 -0.000000058 0.000001964 -0.000000333 30 6 -0.000000045 0.000001142 -0.000000534 31 6 -0.000000465 0.000001799 -0.000000158 32 1 0.000000256 -0.000001297 -0.000001974 33 1 0.000000101 -0.000001395 0.000001328 34 1 0.000000219 -0.000002362 0.000000822 35 1 -0.000000105 0.000001913 -0.000002251 36 1 -0.000000019 0.000001419 -0.000002700 37 1 0.000000151 0.000000665 -0.000003808 38 1 -0.000000263 0.000001387 0.000001676 39 1 -0.000000375 0.000002673 0.000000601 40 1 0.000000238 -0.000001483 -0.000000751 41 1 -0.000000411 0.000003197 0.000000514 42 1 0.000000177 -0.000002916 0.000003131 43 1 0.000000545 -0.000003466 -0.000001836 44 1 -0.000000444 0.000001006 0.000005640 45 1 0.000000316 -0.000002333 -0.000001442 46 1 -0.000000206 0.000001864 -0.000000630 47 1 0.000000155 -0.000001061 -0.000000998 48 1 -0.000000383 0.000003137 -0.000000090 ------------------------------------------------------------------- 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 0.000000251 RMS 0.000000038 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= 7.73D-12 DEPred=-7.26D-12 R=-1.06D+00 Trust test=-1.06D+00 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.15422225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53485 0.46515 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 -0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 -0.00000 0.00000 0.00000 2.65393 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 0.00000 -0.00000 0.00000 -0.00000 2.55028 R8 2.73656 0.00000 -0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50119 -0.00000 0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 -0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 0.00000 0.00000 0.00000 0.00000 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65114 -0.00000 -0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 -0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 -0.00000 -0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69914 -0.00000 -0.00000 -0.00000 -0.00000 2.69913 A1 1.56373 -0.00000 -0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 0.00000 0.00000 0.00000 0.00000 1.86931 A3 2.09774 0.00000 0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 -0.00000 0.00000 0.00000 0.00000 1.91096 A5 2.27378 -0.00000 -0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A7 1.79351 -0.00000 -0.00000 -0.00000 -0.00000 1.79351 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 1.90864 -0.00000 -0.00000 -0.00000 -0.00000 1.90864 A14 1.92468 -0.00000 -0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 -0.00000 -0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 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1.89118 A36 1.98258 0.00000 -0.00000 -0.00000 -0.00000 1.98258 A37 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A38 2.19141 -0.00000 -0.00000 -0.00000 -0.00000 2.19141 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04281 0.00000 -0.00000 -0.00000 -0.00000 2.04281 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 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 A44 2.09267 -0.00000 -0.00000 -0.00000 -0.00000 2.09267 A45 2.00047 -0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A47 2.20524 -0.00000 -0.00000 -0.00000 -0.00000 2.20524 A48 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 A49 2.11054 -0.00000 -0.00000 -0.00000 -0.00000 2.11054 A50 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A51 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 A52 2.12154 -0.00000 -0.00000 -0.00000 -0.00000 2.12154 A53 2.09510 -0.00000 -0.00000 -0.00000 -0.00000 2.09510 A54 1.92684 0.00000 -0.00000 -0.00000 -0.00000 1.92684 A55 2.14389 -0.00000 -0.00000 -0.00000 -0.00000 2.14389 A56 2.21243 0.00000 0.00000 0.00000 0.00000 2.21243 A57 1.92232 -0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10624 0.00000 -0.00000 -0.00000 -0.00000 2.10624 A59 2.25462 -0.00000 -0.00000 -0.00000 -0.00000 2.25462 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08481 -0.00000 -0.00000 -0.00000 -0.00000 2.08481 A62 2.12941 -0.00000 -0.00000 -0.00000 -0.00000 2.12941 A63 2.12514 -0.00000 -0.00000 -0.00000 -0.00000 2.12514 A64 2.08552 0.00000 0.00000 0.00000 0.00000 2.08553 A65 2.07252 -0.00000 -0.00000 -0.00000 -0.00000 2.07252 A66 2.00197 -0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12297 -0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15824 0.00000 -0.00000 -0.00000 -0.00000 2.15824 A69 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A70 2.10203 -0.00000 -0.00000 -0.00000 -0.00000 2.10203 A71 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A72 2.11038 -0.00000 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-2.81044 D6 -0.73040 -0.00000 0.00000 0.00000 0.00000 -0.73040 D7 1.39089 -0.00000 0.00000 0.00000 0.00000 1.39089 D8 3.10532 -0.00000 -0.00000 -0.00000 -0.00000 3.10531 D9 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D10 -0.98486 -0.00000 -0.00000 -0.00000 -0.00000 -0.98487 D11 1.10143 -0.00000 -0.00000 -0.00000 -0.00000 1.10143 D12 -3.12233 -0.00000 -0.00000 -0.00000 -0.00000 -3.12234 D13 2.11175 -0.00000 -0.00000 -0.00000 -0.00001 2.11174 D14 -2.08514 -0.00000 -0.00000 -0.00000 -0.00001 -2.08515 D15 -0.02572 -0.00000 -0.00000 -0.00000 -0.00001 -0.02573 D16 -0.00529 0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D17 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D18 -3.10565 0.00000 0.00000 0.00000 0.00000 -3.10564 D19 0.04334 -0.00000 0.00000 0.00000 0.00000 0.04334 D20 -0.00805 0.00000 0.00000 0.00000 0.00000 -0.00805 D21 -3.12406 0.00000 0.00000 0.00000 0.00000 -3.12406 D22 0.00504 -0.00000 -0.00000 -0.00000 -0.00000 0.00504 D23 -3.13749 -0.00000 -0.00000 -0.00000 -0.00000 -3.13749 D24 0.00514 0.00000 0.00000 -0.00000 0.00000 0.00514 D25 -3.14132 0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D26 0.00782 -0.00000 0.00000 0.00000 0.00000 0.00782 D27 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D28 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13837 D30 -0.92382 -0.00000 -0.00000 -0.00000 -0.00001 -0.92383 D31 1.24464 -0.00000 -0.00000 -0.00000 -0.00001 1.24464 D32 -2.99029 -0.00000 -0.00000 -0.00000 -0.00001 -2.99030 D33 -2.99435 -0.00000 -0.00000 -0.00000 -0.00001 -2.99436 D34 -0.82589 -0.00000 -0.00000 -0.00000 -0.00001 -0.82590 D35 1.22236 -0.00000 -0.00000 -0.00000 -0.00001 1.22235 D36 1.17279 -0.00000 -0.00000 -0.00000 -0.00001 1.17278 D37 -2.94194 -0.00000 -0.00000 -0.00000 -0.00001 -2.94194 D38 -0.89369 -0.00000 -0.00000 -0.00000 -0.00001 -0.89369 D39 1.16673 0.00000 0.00000 0.00000 0.00000 1.16673 D40 -0.91777 -0.00000 0.00000 0.00000 0.00000 -0.91777 D41 -3.01880 -0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00016 D114 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 0.00000 0.00000 -0.00000 0.00000 3.14097 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 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 0.000083 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.612227D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701748 2.561319 2 9 0 -3.564250 -1.135669 1.728417 3 9 0 -6.998794 -1.092815 -1.443578 4 8 0 -0.864750 0.296294 -1.249948 5 7 0 -2.135534 2.031954 0.742253 6 7 0 1.550928 -1.020039 0.227142 7 7 0 -1.833474 2.739988 -0.366232 8 7 0 -3.515275 3.729872 0.759075 9 7 0 8.659207 0.911927 -1.677969 10 6 0 -1.554882 -0.207047 -0.135179 11 6 0 -0.884126 -1.560254 0.255159 12 6 0 -1.433981 0.798783 1.032376 13 6 0 -3.029924 -0.450647 -0.476128 14 6 0 -0.801602 -2.504694 -0.945167 15 6 0 0.479668 -1.381913 0.865320 16 6 0 -3.962320 -0.898765 0.459999 17 6 0 -3.507812 -0.232445 -1.769785 18 6 0 2.650900 -0.965748 1.052943 19 6 0 -5.297007 -1.122092 0.166922 20 6 0 -4.838936 -0.442692 -2.115115 21 6 0 -3.139777 2.632595 1.396902 22 6 0 2.402113 -1.304597 2.359958 23 6 0 -5.712459 -0.884505 -1.134389 24 6 0 3.947700 -0.566700 0.488185 25 6 0 -2.690757 3.745946 -0.313000 26 6 0 5.110919 -0.519156 1.271036 27 6 0 4.033294 -0.222403 -0.868551 28 6 0 6.322946 -0.139932 0.719959 29 6 0 5.240464 0.158344 -1.431439 30 6 0 6.394718 0.201794 -0.638266 31 6 0 7.643033 0.593284 -1.211455 32 1 0 -1.525461 -2.012162 1.018084 33 1 0 -0.376792 1.029783 1.186578 34 1 0 -1.850141 0.392412 1.954146 35 1 0 -0.146592 -2.087118 -1.711248 36 1 0 -1.792574 -2.665224 -1.377416 37 1 0 -0.401441 -3.472641 -0.632677 38 1 0 -1.066352 1.250185 -1.305887 39 1 0 -2.801644 0.105044 -2.520011 40 1 0 -5.984063 -1.468858 0.929515 41 1 0 -5.197493 -0.270187 -3.123578 42 1 0 -3.552489 2.246621 2.318693 43 1 0 3.084735 -1.344339 3.196729 44 1 0 -2.712126 4.513932 -1.074123 45 1 0 5.076421 -0.781531 2.323163 46 1 0 3.134898 -0.257873 -1.474234 47 1 0 7.216265 -0.107047 1.334355 48 1 0 5.295641 0.422899 -2.482079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430785 0.000000 3 F 8.744294 4.675413 0.000000 4 O 4.596433 4.267140 6.292346 0.000000 5 N 5.057582 3.612145 6.180076 2.931941 0.000000 6 N 2.560016 5.332190 8.711737 3.122503 4.813523 7 N 5.914124 4.733272 6.521625 2.773270 1.349552 8 N 7.137789 4.961403 6.343887 4.780264 2.187897 9 N 9.346088 12.853366 15.787556 9.553426 11.119279 10 C 3.849721 2.893595 5.668569 1.404402 2.473898 11 C 2.830306 3.087690 6.363441 2.390082 3.835002 12 C 3.655488 2.960511 6.377745 2.405311 1.448123 13 C 5.008341 2.369553 4.135248 2.417581 2.906492 14 C 3.917833 4.080994 6.375501 2.818228 5.020751 15 C 1.747025 4.142324 7.832113 3.016322 4.302199 16 C 5.222229 1.350359 3.589072 3.734571 3.464958 17 C 6.249091 3.613366 3.610208 2.745100 3.649793 18 C 2.535378 6.254057 9.968217 4.388149 5.656208 19 C 6.530111 2.332573 2.343213 4.864590 4.502658 20 C 7.395733 4.108258 2.353425 4.133857 4.647237 21 C 5.939462 3.806559 6.069515 4.199984 1.340835 22 C 1.710515 6.002072 10.143411 5.125101 5.860016 23 C 7.489787 3.587972 1.339272 4.990784 4.982159 24 C 3.975909 7.634874 11.128084 5.188983 6.619916 25 C 7.055623 5.362886 6.576549 4.014010 2.087965 26 C 4.698509 8.709068 12.423501 6.536738 7.700575 27 C 4.972800 8.080902 11.081302 4.940176 6.762489 28 C 6.072992 9.988250 13.529880 7.465507 8.732896 29 C 6.289769 9.443630 12.303048 6.109468 7.914588 30 C 6.761451 10.323326 13.480012 7.285806 8.832923 31 C 8.185782 11.714749 14.740418 8.513052 10.075074 32 H 2.767355 2.330124 6.071438 3.302950 4.099165 33 H 3.259160 3.891358 7.434653 2.590901 2.072425 34 H 3.393799 2.307413 6.345002 3.353573 2.058697 35 H 4.382721 4.941350 6.929138 2.531640 5.190599 36 H 4.786389 3.889033 5.438895 3.106073 5.164698 37 H 3.829466 4.586890 7.060184 3.847148 5.932797 38 H 5.193304 4.597695 6.379849 0.976566 2.439096 39 H 6.457759 4.491111 4.495514 2.324047 3.846954 40 H 6.933421 2.569971 2.608191 5.837224 5.205951 41 H 8.351461 5.192148 2.596884 4.754372 5.442435 42 H 5.845068 3.433432 6.097830 4.874722 2.130494 43 H 2.445364 6.812377 11.102850 6.169525 6.683937 44 H 7.990081 6.363831 7.067364 4.607840 3.129200 45 H 4.429051 8.668352 12.652907 7.016148 7.901092 46 H 4.904638 7.477038 10.168077 4.044081 6.159024 47 H 6.771536 10.836644 14.517457 8.493769 9.611558 48 H 7.113905 9.932526 12.430969 6.283676 8.258797 6 7 8 9 10 6 N 0.000000 7 N 5.093532 0.000000 8 N 6.964985 2.252696 0.000000 9 N 7.608519 10.731207 12.731771 0.000000 10 C 3.230834 2.969178 4.488003 10.390376 0.000000 11 C 2.494415 4.447412 5.929782 10.046086 1.559951 12 C 3.586948 2.425691 3.605241 10.451373 1.545800 13 C 4.669368 3.409358 4.386118 11.829489 1.533406 14 C 3.018759 5.376487 7.009870 10.085494 2.550037 15 C 1.298392 4.884405 6.488544 8.867630 2.553567 16 C 5.519496 4.295948 4.659783 12.928744 2.574581 17 C 5.495350 3.689001 4.700548 12.221062 2.546864 18 C 1.376529 5.988000 7.756089 6.861727 4.435748 19 C 6.848960 5.214976 5.202574 14.223809 3.864203 20 C 6.830071 4.713900 5.236730 13.572986 3.841964 21 C 6.059108 2.196953 1.323571 12.313876 3.594820 22 C 2.313956 6.459952 7.932477 7.769753 4.805011 23 C 7.391138 5.364097 5.450257 14.493702 4.329297 24 C 2.453197 6.714625 8.615678 5.392295 5.549446 25 C 6.402988 1.322769 1.352565 11.777796 4.116794 26 C 3.743546 7.843932 9.629516 4.830628 6.819660 27 C 2.828234 6.591438 8.674707 4.831245 5.636114 28 C 4.877459 8.717852 10.572015 3.509213 7.924389 29 C 4.213330 7.605271 9.706551 3.509482 6.927520 30 C 5.069922 8.615079 10.611685 2.590980 7.975989 31 C 6.464218 9.753304 11.757084 1.162659 9.295189 32 H 3.327772 4.959248 6.082550 10.933730 2.142270 33 H 2.972943 2.730923 4.162129 9.479915 2.159789 34 H 4.067534 3.300840 3.916568 11.131421 2.193584 35 H 2.788833 5.287305 7.161557 9.302552 2.828770 36 H 4.057124 5.499135 6.959134 11.051066 2.764467 37 H 3.250583 6.381103 7.969262 10.119901 3.498861 38 H 3.788700 1.921182 4.050943 9.738550 1.932031 39 H 5.268543 3.538227 4.939743 11.520034 2.709103 40 H 7.580954 6.051507 5.757670 15.062949 4.726879 41 H 7.571710 5.289682 5.822828 13.981963 4.712020 42 H 6.410189 3.226026 2.152633 12.918213 4.004049 43 H 3.358003 7.318825 8.674671 7.741328 5.824182 44 H 7.105755 2.102383 2.149514 11.943462 4.950603 45 H 4.108441 8.208568 9.829362 5.631448 7.095608 46 H 2.446331 5.907586 8.069361 5.650480 4.877468 47 H 5.844272 9.638225 11.411347 3.492060 8.893962 48 H 4.841985 7.789094 9.953561 3.492752 7.268730 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901735 3.066680 0.000000 15 C 1.504671 2.906096 3.870914 2.485992 0.000000 16 C 3.155123 3.098674 1.395172 3.813612 4.486532 17 C 3.570323 3.635424 1.396258 3.628592 4.915796 18 C 3.672370 4.449746 5.905518 4.275578 2.218702 19 C 4.435458 4.400197 2.450309 4.832907 5.824538 20 C 4.744225 4.800175 2.441079 4.681955 6.168686 21 C 4.896071 2.530906 3.609250 6.110981 5.431320 22 C 3.910869 4.571903 6.187054 4.756876 2.436332 23 C 5.069544 5.082686 2.795985 5.174682 6.526001 24 C 4.938420 5.578815 7.044899 5.325992 3.582464 25 C 5.634046 3.474952 4.213435 6.560415 6.142880 26 C 6.168992 6.680542 8.326500 6.619050 4.728366 27 C 5.218581 5.877707 7.077792 5.347049 4.120562 28 C 7.360383 7.819764 9.434158 7.689208 5.975579 29 C 6.580941 7.143442 8.347623 6.620784 5.505694 30 C 7.542188 8.027202 9.448590 7.694562 6.305293 31 C 8.916340 9.352497 10.749070 8.998902 7.715452 32 H 1.094343 2.812469 2.633326 2.149632 2.107390 33 H 2.798789 1.093064 3.463434 4.149377 2.579342 34 H 2.762724 1.089948 2.829994 4.230682 3.124385 35 H 2.165248 4.184885 3.537960 1.091002 2.743761 36 H 2.170609 4.234977 2.692156 1.092994 3.440907 37 H 2.162975 4.699319 4.008226 1.093024 2.718730 38 H 3.220037 2.409644 2.727076 3.781445 3.745966 39 H 3.761869 3.869267 2.130344 3.645686 4.943533 40 H 5.145140 5.084881 3.426299 5.607611 6.464635 41 H 5.628968 5.707773 3.426356 5.390951 7.026906 42 H 5.086318 2.870353 3.919101 6.387109 5.615767 43 H 4.944826 5.449421 7.188714 5.797011 3.496176 44 H 6.481073 4.457951 5.010553 7.275152 6.979253 45 H 6.356977 6.822672 8.582443 6.942796 4.859619 46 H 4.565036 5.317356 6.248072 4.563348 3.713115 47 H 8.300169 8.702786 10.410586 8.673587 6.872191 48 H 7.043783 7.601348 8.608249 6.936084 6.136450 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640086 6.814342 0.000000 19 C 1.384615 2.782718 7.998668 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744979 4.286235 6.826296 4.501573 4.967775 22 C 6.654363 7.289135 1.372954 8.007444 8.555814 23 C 2.367544 2.385241 8.645044 1.386527 1.385664 24 C 7.917037 7.797103 1.469654 9.266945 9.165017 25 C 4.877268 4.314789 7.252527 5.542622 5.040534 26 C 9.117321 9.143923 2.509722 10.483679 10.510542 27 C 8.133409 7.594774 2.481072 9.430596 8.962082 28 C 10.316496 10.141557 3.778462 11.674493 11.520283 29 C 9.454430 8.763534 3.760529 10.734643 10.120423 30 C 10.473092 9.976423 4.270776 11.793958 11.348632 31 C 11.819652 11.195307 5.699077 13.125817 12.557444 32 H 2.736676 3.856076 4.305599 3.967526 4.822789 33 H 4.135605 4.487381 3.628625 5.466149 5.742830 34 H 2.891524 4.123831 4.787080 4.167586 5.117537 35 H 4.548216 3.839405 4.089521 5.566468 4.988520 36 H 3.347277 3.002400 5.342221 4.128835 3.842417 37 H 4.527541 4.630488 4.294486 5.489171 5.574009 38 H 4.015341 2.893807 4.928732 5.069053 4.213439 39 H 3.351904 1.084164 6.606272 3.866821 2.148142 40 H 2.152417 3.866103 8.650487 1.083440 3.410881 41 H 3.842238 2.165457 8.917646 3.400446 1.084121 42 H 3.676433 4.781570 7.099540 4.361387 5.342846 43 H 7.572926 8.328520 2.219766 8.915308 9.581922 44 H 5.763142 4.862629 7.956968 6.323493 5.493187 45 H 9.229515 9.525900 2.744184 10.600630 10.868644 46 H 7.383935 6.649330 2.668701 8.633498 8.001682 47 H 11.240644 11.165000 4.653936 12.608536 12.543499 48 H 9.803695 8.856501 4.628107 11.027619 10.178092 21 22 23 24 25 21 C 0.000000 22 C 6.865967 0.000000 23 C 5.039456 8.844954 0.000000 24 C 7.829022 2.537098 9.800634 0.000000 25 C 2.089243 7.654411 5.589852 7.956753 0.000000 26 C 8.833084 3.023294 11.093469 1.402923 9.031412 27 C 8.045883 3.775602 9.771834 1.402355 7.827470 28 C 9.883739 4.406697 12.200162 2.424385 9.869848 29 C 9.184218 4.956927 11.006466 2.425259 8.776449 30 C 10.047751 5.215311 12.165933 2.801316 9.757698 31 C 11.279686 6.619985 13.437223 4.229636 10.841297 32 H 4.931864 4.210357 4.841044 5.685565 6.023746 33 H 3.201145 3.814245 6.125417 4.662375 3.870492 34 H 2.644258 4.596323 5.107549 6.056724 4.134341 35 H 6.394954 4.866514 5.723453 4.890032 6.515559 36 H 6.130145 5.780542 4.312252 6.390229 6.560702 37 H 6.992251 4.638555 5.929340 5.349379 7.579654 38 H 3.676304 5.656464 5.115918 5.626765 3.139003 39 H 4.673869 7.271882 3.372240 7.419847 4.259033 40 H 5.013015 8.508883 2.162160 9.982414 6.291573 41 H 5.752832 9.428318 2.144633 9.837038 5.505670 42 H 1.081205 6.933263 5.137431 8.216956 3.149026 43 H 7.602626 1.080619 9.816346 2.947142 8.460822 44 H 3.135009 8.473702 6.176467 8.520969 1.081465 45 H 8.945396 2.725230 11.329836 2.165018 9.368908 46 H 7.481295 4.041489 8.876029 2.146418 7.163609 47 H 10.712477 5.065773 13.185258 3.407462 10.756784 48 H 9.543873 5.899328 11.167086 3.408624 8.917964 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074132 7.515916 8.388941 33 H 5.702747 5.023981 6.817071 6.258353 7.061797 34 H 7.053649 6.554420 8.282872 7.860894 8.644920 35 H 6.244514 4.653896 7.180336 5.843010 7.012785 36 H 7.699229 6.337749 8.754299 7.578857 8.706199 37 H 6.537072 5.503322 7.625874 6.756712 7.725884 38 H 6.923134 5.325990 7.787054 6.401860 7.563889 39 H 8.796040 7.039241 9.685843 8.115622 9.387406 40 H 11.140790 10.253493 12.380324 11.584986 12.589013 41 H 11.208835 9.502361 12.145380 10.582907 11.865029 42 H 9.154330 8.590617 10.284736 9.784703 10.576949 43 H 2.914558 4.322616 4.251000 5.322139 5.296575 44 H 9.593319 8.244745 10.320354 9.074277 10.085590 45 H 1.084897 3.404082 2.129727 3.873926 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159063 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788793 0.000000 33 H 8.382046 3.255958 0.000000 34 H 10.009083 2.600693 1.779371 0.000000 35 H 8.253037 3.058782 4.262096 4.741863 0.000000 36 H 9.983792 2.497251 4.715038 4.522362 1.776205 37 H 9.032181 2.474152 4.856142 4.871244 1.774242 38 H 8.734634 4.031691 2.595468 3.460912 3.485379 39 H 10.537645 4.316170 4.524804 4.583232 3.536802 40 H 13.947542 4.492456 6.144166 4.647957 6.436764 41 H 13.010800 5.802729 6.595948 6.117768 5.550452 42 H 11.854754 4.892613 3.584331 2.543418 6.828020 43 H 6.630578 5.142605 4.653959 5.377111 5.922958 44 H 11.073376 6.955243 4.764855 5.186555 7.110679 45 H 4.579426 6.841237 5.857492 7.035025 6.727622 46 H 4.595302 5.568494 4.590201 6.085004 3.764372 47 H 2.674648 8.952500 7.679110 9.101281 8.210240 48 H 2.674653 8.044134 6.782613 8.410899 6.042538 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982831 4.816679 0.000000 39 H 3.161981 4.703491 2.407630 0.000000 40 H 4.931714 6.133617 6.047652 4.950171 0.000000 41 H 4.514283 6.281912 4.762547 2.499037 4.299195 42 H 6.394118 7.165867 4.506810 5.344453 4.652650 43 H 6.815841 5.598879 6.651062 8.332543 9.348735 44 H 7.244159 8.325832 3.662558 4.640787 7.107314 45 H 8.026561 6.781300 7.418324 9.290115 11.169108 46 H 5.484952 4.852694 4.466888 6.038865 9.507889 47 H 9.749726 8.557212 8.798563 10.735903 13.276561 48 H 7.810222 7.145086 6.522483 8.103609 11.935218 41 42 43 44 45 41 H 0.000000 42 H 6.217610 0.000000 43 H 10.473557 7.597281 0.000000 44 H 5.767591 4.166306 9.282409 0.000000 45 H 11.639664 9.144824 2.246483 10.012239 0.000000 46 H 8.494070 8.085786 4.795917 7.557639 4.296970 47 H 13.190950 11.066830 4.697752 11.212812 2.451857 48 H 10.535546 10.230482 6.345085 9.101825 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760242 0.0623322 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4210531127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1912. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2456 876. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2105. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3347 2802. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000468 -0.000002914 -0.000001966 2 9 0.000000300 -0.000002236 -0.000000691 3 9 -0.000000101 0.000001162 -0.000000170 4 8 -0.000000216 0.000001338 0.000000559 5 7 0.000000005 -0.000001002 0.000002652 6 7 0.000000123 -0.000000151 -0.000001279 7 7 -0.000000302 0.000000258 0.000003492 8 7 -0.000000181 -0.000001048 0.000004864 9 7 -0.000000277 0.000002488 -0.000000046 10 6 0.000000028 0.000000046 0.000000088 11 6 0.000000122 -0.000000362 -0.000001543 12 6 0.000000071 -0.000001262 0.000001241 13 6 -0.000000031 0.000000328 -0.000000043 14 6 0.000000048 0.000000987 -0.000002657 15 6 0.000000204 -0.000000990 -0.000001502 16 6 0.000000070 -0.000000829 -0.000000339 17 6 -0.000000250 0.000001757 0.000000301 18 6 0.000000178 -0.000001069 -0.000001346 19 6 0.000000124 -0.000000564 -0.000000417 20 6 -0.000000269 0.000002064 0.000000283 21 6 0.000000023 -0.000001874 0.000003576 22 6 0.000000401 -0.000002545 -0.000001707 23 6 -0.000000118 0.000000907 -0.000000187 24 6 0.000000118 -0.000000320 -0.000001050 25 6 -0.000000225 0.000000106 0.000004717 26 6 0.000000216 -0.000001128 -0.000001172 27 6 -0.000000118 0.000001248 -0.000000738 28 6 0.000000083 -0.000000441 -0.000000843 29 6 -0.000000238 0.000001965 -0.000000448 30 6 -0.000000090 0.000001150 -0.000000568 31 6 -0.000000214 0.000001865 -0.000000244 32 1 0.000000274 -0.000001279 -0.000001983 33 1 0.000000081 -0.000001404 0.000001335 34 1 0.000000245 -0.000002381 0.000000804 35 1 -0.000000095 0.000001924 -0.000002254 36 1 -0.000000011 0.000001436 -0.000002683 37 1 0.000000137 0.000000679 -0.000003795 38 1 -0.000000268 0.000001391 0.000001683 39 1 -0.000000344 0.000002662 0.000000614 40 1 0.000000211 -0.000001480 -0.000000752 41 1 -0.000000411 0.000003192 0.000000509 42 1 0.000000155 -0.000002900 0.000003172 43 1 0.000000512 -0.000003461 -0.000001852 44 1 -0.000000458 0.000001034 0.000005620 45 1 0.000000388 -0.000002333 -0.000001495 46 1 -0.000000185 0.000001873 -0.000000604 47 1 0.000000189 -0.000001064 -0.000000998 48 1 -0.000000374 0.000003177 -0.000000141 ------------------------------------------------------------------- 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 0.000000068 RMS 0.000000019 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 1.59D-11 DEPred=-7.61D-12 R=-2.09D+00 Trust test=-2.09D+00 RLast= 4.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-8.65714573D-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: 0.61293 0.38707 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 0.00000 -0.00000 0.00000 3.23241 R3 2.55181 0.00000 -0.00000 0.00000 -0.00000 2.55181 R4 2.53086 -0.00000 -0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 -0.00000 -0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55028 -0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 -0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 -0.00000 0.00000 2.45361 R11 2.60126 0.00000 -0.00000 0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50119 0.00000 0.00000 -0.00000 0.00000 2.50119 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 2.06801 -0.00000 -0.00000 0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 -0.00000 -0.00000 -0.00000 -0.00000 2.61654 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 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61853 -0.00000 -0.00000 0.00000 -0.00000 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 2.04207 -0.00000 -0.00000 0.00000 -0.00000 2.04207 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04367 0.00000 0.00000 -0.00000 0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 0.00000 0.00000 -0.00000 0.00000 2.64785 R50 2.05005 0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69913 0.00000 0.00000 -0.00000 -0.00000 2.69913 A1 1.56373 0.00000 0.00000 -0.00000 0.00000 1.56373 A2 1.86931 -0.00000 -0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 -0.00000 0.00000 0.00000 0.00000 2.09774 A4 1.91096 0.00000 -0.00000 0.00000 -0.00000 1.91096 A5 2.27378 0.00000 0.00000 -0.00000 0.00000 2.27378 A6 1.95565 -0.00000 -0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 0.00000 0.00000 -0.00000 0.00000 1.79351 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 1.90864 0.00000 0.00000 -0.00000 -0.00000 1.90864 A14 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A15 1.94170 -0.00000 -0.00000 0.00000 -0.00000 1.94170 A16 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 0.00000 -0.00000 0.00000 -0.00000 1.92038 A19 1.90047 0.00000 0.00000 -0.00000 0.00000 1.90047 A20 1.87278 -0.00000 -0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89321 -0.00000 0.00000 0.00000 0.00000 1.89321 A23 1.87753 0.00000 0.00000 -0.00000 0.00000 1.87753 A24 1.89622 -0.00000 -0.00000 -0.00000 -0.00000 1.89622 A25 1.94583 0.00000 -0.00000 0.00000 -0.00000 1.94583 A26 1.90580 -0.00000 -0.00000 0.00000 -0.00000 1.90580 A27 2.14683 0.00000 0.00000 0.00000 0.00000 2.14683 A28 2.10647 -0.00000 -0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 -0.00000 0.00000 -0.00000 0.00000 2.02988 A30 1.92527 -0.00000 -0.00000 0.00000 -0.00000 1.92527 A31 1.93063 -0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92005 -0.00000 -0.00000 -0.00000 -0.00000 1.92005 A33 1.89954 0.00000 0.00000 -0.00000 -0.00000 1.89954 A34 1.89642 0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89118 0.00000 0.00000 -0.00000 0.00000 1.89118 A36 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10891 -0.00000 -0.00000 -0.00000 -0.00000 2.10891 A38 2.19141 0.00000 0.00000 0.00000 0.00000 2.19141 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 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 2.05652 -0.00000 -0.00000 -0.00000 -0.00000 2.05652 A44 2.09267 0.00000 0.00000 -0.00000 0.00000 2.09267 A45 2.00047 0.00000 0.00000 -0.00000 0.00000 2.00047 A46 2.07748 -0.00000 -0.00000 0.00000 -0.00000 2.07748 A47 2.20524 0.00000 0.00000 -0.00000 0.00000 2.20524 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A50 2.12402 -0.00000 -0.00000 -0.00000 -0.00000 2.12402 A51 2.06654 0.00000 -0.00000 0.00000 -0.00000 2.06654 A52 2.12154 -0.00000 0.00000 0.00000 0.00000 2.12154 A53 2.09510 -0.00000 0.00000 -0.00000 0.00000 2.09510 A54 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A55 2.14389 0.00000 0.00000 -0.00000 0.00000 2.14389 A56 2.21243 0.00000 -0.00000 0.00000 -0.00000 2.21243 A57 1.92232 0.00000 -0.00000 0.00000 -0.00000 1.92232 A58 2.10624 -0.00000 0.00000 -0.00000 0.00000 2.10624 A59 2.25462 0.00000 0.00000 0.00000 0.00000 2.25462 A60 2.06896 -0.00000 -0.00000 0.00000 -0.00000 2.06896 A61 2.08481 0.00000 0.00000 -0.00000 0.00000 2.08481 A62 2.12941 0.00000 0.00000 -0.00000 0.00000 2.12941 A63 2.12514 0.00000 0.00000 -0.00000 0.00000 2.12514 A64 2.08553 -0.00000 -0.00000 0.00000 -0.00000 2.08552 A65 2.07252 0.00000 0.00000 -0.00000 0.00000 2.07252 A66 2.00197 0.00000 -0.00000 0.00000 -0.00000 2.00197 A67 2.12297 0.00000 -0.00000 -0.00000 -0.00000 2.12297 A68 2.15824 -0.00000 0.00000 0.00000 0.00000 2.15824 A69 2.10955 0.00000 -0.00000 -0.00000 -0.00000 2.10955 A70 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A71 2.07160 -0.00000 -0.00000 0.00000 -0.00000 2.07160 A72 2.11038 0.00000 0.00000 -0.00000 0.00000 2.11038 A73 2.07364 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 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=-2.648682D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701762 2.561316 2 9 0 -3.564249 -1.135665 1.728420 3 9 0 -6.998799 -1.092809 -1.443569 4 8 0 -0.864751 0.296286 -1.249954 5 7 0 -2.135526 2.031954 0.742247 6 7 0 1.550926 -1.020041 0.227142 7 7 0 -1.833468 2.739984 -0.366241 8 7 0 -3.515259 3.729878 0.759071 9 7 0 8.659200 0.911947 -1.677961 10 6 0 -1.554882 -0.207051 -0.135183 11 6 0 -0.884127 -1.560258 0.255158 12 6 0 -1.433976 0.798781 1.032370 13 6 0 -3.029925 -0.450648 -0.476127 14 6 0 -0.801605 -2.504699 -0.945168 15 6 0 0.479667 -1.381919 0.865319 16 6 0 -3.962320 -0.898762 0.460002 17 6 0 -3.507815 -0.232449 -1.769784 18 6 0 2.650898 -0.965754 1.052943 19 6 0 -5.297008 -1.122087 0.166928 20 6 0 -4.838940 -0.442693 -2.115112 21 6 0 -3.139763 2.632600 1.396899 22 6 0 2.402111 -1.304609 2.359956 23 6 0 -5.712462 -0.884502 -1.134383 24 6 0 3.947698 -0.566701 0.488187 25 6 0 -2.690746 3.745946 -0.313007 26 6 0 5.110917 -0.519158 1.271037 27 6 0 4.033290 -0.222397 -0.868548 28 6 0 6.322943 -0.139929 0.719962 29 6 0 5.240459 0.158356 -1.431434 30 6 0 6.394714 0.201804 -0.638262 31 6 0 7.643028 0.593300 -1.211449 32 1 0 -1.525463 -2.012165 1.018083 33 1 0 -0.376786 1.029779 1.186570 34 1 0 -1.850135 0.392413 1.954142 35 1 0 -0.146594 -2.087126 -1.711249 36 1 0 -1.792577 -2.665227 -1.377418 37 1 0 -0.401447 -3.472647 -0.632677 38 1 0 -1.066352 1.250177 -1.305894 39 1 0 -2.801647 0.105037 -2.520012 40 1 0 -5.984064 -1.468849 0.929523 41 1 0 -5.197498 -0.270189 -3.123575 42 1 0 -3.552473 2.246631 2.318693 43 1 0 3.084734 -1.344354 3.196727 44 1 0 -2.712115 4.513930 -1.074132 45 1 0 5.076419 -0.781538 2.323163 46 1 0 3.134894 -0.257866 -1.474231 47 1 0 7.216262 -0.107045 1.334358 48 1 0 5.295635 0.422916 -2.482073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430784 0.000000 3 F 8.744292 4.675413 0.000000 4 O 4.596438 4.267140 6.292346 0.000000 5 N 5.057588 3.612145 6.180077 2.931941 0.000000 6 N 2.560016 5.332187 8.711737 3.122503 4.813516 7 N 5.914131 4.733271 6.521624 2.773269 1.349552 8 N 7.137794 4.961405 6.343893 4.780265 2.187897 9 N 9.346088 12.853360 15.787555 9.553422 11.119259 10 C 3.849724 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835002 12 C 3.655493 2.960511 6.377746 2.405311 1.448123 13 C 5.008342 2.369553 4.135248 2.417581 2.906493 14 C 3.917830 4.080997 6.375504 2.818227 5.020751 15 C 1.747025 4.142323 7.832113 3.016324 4.302198 16 C 5.222228 1.350359 3.589072 3.734572 3.464958 17 C 6.249092 3.613366 3.610208 2.745100 3.649794 18 C 2.535378 6.254053 9.968217 4.388150 5.656203 19 C 6.530109 2.332573 2.343213 4.864590 4.502658 20 C 7.395733 4.108258 2.353425 4.133857 4.647238 21 C 5.939466 3.806562 6.069521 4.199985 1.340835 22 C 1.710515 6.002069 10.143410 5.125105 5.860016 23 C 7.489786 3.587972 1.339272 4.990783 4.982160 24 C 3.975909 7.634870 11.128084 5.188982 6.619906 25 C 7.055630 5.362886 6.576552 4.014010 2.087965 26 C 4.698510 8.709063 12.423501 6.536738 7.700566 27 C 4.972800 8.080897 11.081302 4.940173 6.762473 28 C 6.072992 9.988245 13.529879 7.465506 8.732884 29 C 6.289769 9.443625 12.303048 6.109464 7.914570 30 C 6.761451 10.323320 13.480012 7.285803 8.832907 31 C 8.185782 11.714743 14.740418 8.513048 10.075056 32 H 2.767354 2.330124 6.071437 3.302950 4.099166 33 H 3.259167 3.891358 7.434653 2.590902 2.072425 34 H 3.393803 2.307413 6.345003 3.353573 2.058697 35 H 4.382718 4.941353 6.929144 2.531639 5.190598 36 H 4.786387 3.889038 5.438898 3.106070 5.164698 37 H 3.829461 4.586893 7.060186 3.847147 5.932797 38 H 5.193310 4.597695 6.379848 0.976566 2.439096 39 H 6.457761 4.491112 4.495514 2.324046 3.846955 40 H 6.933419 2.569971 2.608191 5.837224 5.205952 41 H 8.351461 5.192148 2.596884 4.754372 5.442437 42 H 5.845071 3.433436 6.097838 4.874724 2.130494 43 H 2.445364 6.812374 11.102848 6.169530 6.683939 44 H 7.990088 6.363831 7.067365 4.607840 3.129200 45 H 4.429051 8.668349 12.652907 7.016151 7.901088 46 H 4.904638 7.477033 10.168078 4.044075 6.159008 47 H 6.771537 10.836639 14.517457 8.493768 9.611547 48 H 7.113905 9.932521 12.430970 6.283669 8.258777 6 7 8 9 10 6 N 0.000000 7 N 5.093527 0.000000 8 N 6.964978 2.252696 0.000000 9 N 7.608518 10.731189 12.731745 0.000000 10 C 3.230832 2.969177 4.488004 10.390370 0.000000 11 C 2.494415 4.447411 5.929783 10.046086 1.559951 12 C 3.586941 2.425691 3.605241 10.451359 1.545800 13 C 4.669367 3.409357 4.386122 11.829485 1.533406 14 C 3.018762 5.376486 7.009872 10.085499 2.550037 15 C 1.298392 4.884405 6.488543 8.867630 2.553567 16 C 5.519494 4.295947 4.659787 12.928740 2.574581 17 C 5.495350 3.689001 4.700553 12.221061 2.546864 18 C 1.376529 5.987997 7.756082 6.861727 4.435747 19 C 6.848959 5.214975 5.202579 14.223806 3.864203 20 C 6.830071 4.713899 5.236736 13.572985 3.841964 21 C 6.059100 2.196953 1.323571 12.313852 3.594822 22 C 2.313956 6.459955 7.932476 7.769753 4.805013 23 C 7.391138 5.364096 5.450263 14.493701 4.329297 24 C 2.453197 6.714617 8.615666 5.392295 5.549443 25 C 6.402982 1.322769 1.352565 11.777772 4.116794 26 C 3.743546 7.843925 9.629503 4.830628 6.819658 27 C 2.828233 6.591423 8.674688 4.831245 5.636109 28 C 4.877459 8.717842 10.571999 3.509213 7.924386 29 C 4.213330 7.605254 9.706528 3.509482 6.927514 30 C 5.069922 8.615064 10.611664 2.590980 7.975984 31 C 6.464218 9.753286 11.757059 1.162659 9.295184 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972934 2.730924 4.162128 9.479898 2.159789 34 H 4.067527 3.300840 3.916568 11.131407 2.193584 35 H 2.788835 5.287304 7.161559 9.302556 2.828770 36 H 4.057125 5.499133 6.959137 11.051070 2.764467 37 H 3.250589 6.381102 7.969264 10.119912 3.498861 38 H 3.788698 1.921181 4.050944 9.738542 1.932031 39 H 5.268543 3.538227 4.939747 11.520033 2.709102 40 H 7.580952 6.051506 5.757674 15.062946 4.726879 41 H 7.571711 5.289682 5.822835 13.981965 4.712020 42 H 6.410180 3.226026 2.152633 12.918188 4.004052 43 H 3.358003 7.318829 8.674670 7.741328 5.824183 44 H 7.105749 2.102383 2.149514 11.943437 4.950604 45 H 4.108441 8.208566 9.829354 5.631448 7.095608 46 H 2.446331 5.907569 8.069342 5.650480 4.877462 47 H 5.844272 9.638216 11.411331 3.492060 8.893959 48 H 4.841984 7.789073 9.953536 3.492752 7.268723 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901735 3.066682 0.000000 15 C 1.504671 2.906095 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813615 4.486532 17 C 3.570322 3.635424 1.396258 3.628593 4.915797 18 C 3.672370 4.449741 5.905517 4.275579 2.218702 19 C 4.435458 4.400198 2.450309 4.832911 5.824537 20 C 4.744225 4.800175 2.441079 4.681956 6.168686 21 C 4.896073 2.530906 3.609254 6.110983 5.431318 22 C 3.910869 4.571903 6.187054 4.756875 2.436331 23 C 5.069544 5.082686 2.795985 5.174685 6.526001 24 C 4.938420 5.578807 7.044898 5.325995 3.582464 25 C 5.634047 3.474952 4.213437 6.560415 6.142879 26 C 6.168992 6.680535 8.326499 6.619052 4.728366 27 C 5.218581 5.877694 7.077789 5.347054 4.120561 28 C 7.360383 7.819754 9.434156 7.689211 5.975579 29 C 6.580941 7.143428 8.347619 6.620789 5.505694 30 C 7.542188 8.027190 9.448587 7.694566 6.305293 31 C 8.916340 9.352483 10.749067 8.998906 7.715452 32 H 1.094343 2.812471 2.633325 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149375 2.579341 34 H 2.762724 1.089948 2.829994 4.230683 3.124383 35 H 2.165248 4.184884 3.537963 1.091002 2.743760 36 H 2.170609 4.234977 2.692158 1.092994 3.440907 37 H 2.162975 4.699319 4.008227 1.093024 2.718731 38 H 3.220037 2.409644 2.727075 3.781443 3.745967 39 H 3.761869 3.869267 2.130343 3.645686 4.943534 40 H 5.145141 5.084882 3.426299 5.607614 6.464634 41 H 5.628968 5.707773 3.426356 5.390953 7.026907 42 H 5.086320 2.870353 3.919106 6.387112 5.615765 43 H 4.944826 5.449422 7.188715 5.797010 3.496176 44 H 6.481073 4.457951 5.010554 7.275152 6.979253 45 H 6.356978 6.822668 8.582443 6.942798 4.859619 46 H 4.565035 5.317342 6.248069 4.563353 3.713115 47 H 8.300169 8.702777 10.410584 8.673590 6.872191 48 H 7.043783 7.601332 8.608245 6.936089 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640084 6.814342 0.000000 19 C 1.384615 2.782718 7.998666 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286239 6.826288 4.501578 4.967781 22 C 6.654361 7.289136 1.372954 8.007442 8.555814 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917035 7.797103 1.469654 9.266944 9.165017 25 C 4.877269 4.314791 7.252523 5.542624 5.040537 26 C 9.117319 9.143923 2.509723 10.483677 10.510543 27 C 8.133406 7.594774 2.481072 9.430594 8.962082 28 C 10.316493 10.141557 3.778462 11.674491 11.520284 29 C 9.454426 8.763533 3.760529 10.734640 10.120423 30 C 10.473088 9.976422 4.270776 11.793955 11.348632 31 C 11.819648 11.195306 5.699077 13.125814 12.557444 32 H 2.736675 3.856074 4.305599 3.967525 4.822787 33 H 4.135605 4.487381 3.628618 5.466149 5.742830 34 H 2.891524 4.123831 4.787073 4.167586 5.117537 35 H 4.548220 3.839409 4.089522 5.566472 4.988525 36 H 3.347282 3.002399 5.342222 4.128840 3.842418 37 H 4.527543 4.630488 4.294489 5.489173 5.574010 38 H 4.015341 2.893806 4.928733 5.069052 4.213439 39 H 3.351904 1.084164 6.606273 3.866821 2.148143 40 H 2.152417 3.866103 8.650485 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400447 1.084121 42 H 3.676439 4.781576 7.099531 4.361394 5.342853 43 H 7.572924 8.328521 2.219766 8.915306 9.581922 44 H 5.763142 4.862631 7.956965 6.323494 5.493189 45 H 9.229513 9.525901 2.744185 10.600628 10.868645 46 H 7.383932 6.649329 2.668701 8.633496 8.001683 47 H 11.240640 11.165001 4.653936 12.608533 12.543500 48 H 9.803691 8.856499 4.628107 11.027616 10.178092 21 22 23 24 25 21 C 0.000000 22 C 6.865965 0.000000 23 C 5.039461 8.844953 0.000000 24 C 7.829009 2.537099 9.800633 0.000000 25 C 2.089243 7.654412 5.589854 7.956743 0.000000 26 C 8.833071 3.023294 11.093469 1.402923 9.031403 27 C 8.045866 3.775602 9.771834 1.402355 7.827453 28 C 9.883722 4.406697 12.200162 2.424385 9.869834 29 C 9.184198 4.956927 11.006465 2.425259 8.776428 30 C 10.047731 5.215311 12.165932 2.801316 9.757679 31 C 11.279663 6.619985 13.437222 4.229636 10.841275 32 H 4.931867 4.210357 4.841042 5.685565 6.023747 33 H 3.201144 3.814245 6.125417 4.662364 3.870492 34 H 2.644258 4.596321 5.107550 6.056714 4.134341 35 H 6.394956 4.866512 5.723458 4.890034 6.515559 36 H 6.130148 5.780542 4.312255 6.390231 6.560702 37 H 6.992253 4.638554 5.929341 5.349385 7.579655 38 H 3.676305 5.656468 5.115917 5.626763 3.139003 39 H 4.673874 7.271884 3.372240 7.419848 4.259036 40 H 5.013020 8.508880 2.162160 9.982411 6.291574 41 H 5.752838 9.428319 2.144633 9.837040 5.505673 42 H 1.081205 6.933259 5.137438 8.216942 3.149026 43 H 7.602625 1.080619 9.816345 2.947142 8.460824 44 H 3.135009 8.473705 6.176469 8.520960 1.081465 45 H 8.945388 2.725230 11.329836 2.165019 9.368904 46 H 7.481277 4.041489 8.876028 2.146418 7.163591 47 H 10.712461 5.065773 13.185257 3.407462 10.756772 48 H 9.543850 5.899328 11.167086 3.408624 8.917940 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074133 7.515916 8.388942 33 H 5.702738 5.023965 6.817059 6.258336 7.061782 34 H 7.053640 6.554408 8.282861 7.860880 8.644907 35 H 6.244515 4.653900 7.180339 5.843015 7.012789 36 H 7.699231 6.337752 8.754302 7.578862 8.706202 37 H 6.537077 5.503331 7.625881 6.756723 7.725893 38 H 6.923133 5.325983 7.787051 6.401851 7.563883 39 H 8.796041 7.039241 9.685844 8.115622 9.387406 40 H 11.140787 10.253491 12.380321 11.584983 12.589010 41 H 11.208837 9.502362 12.145382 10.582908 11.865030 42 H 9.154315 8.590599 10.284719 9.784682 10.576928 43 H 2.914558 4.322616 4.251000 5.322139 5.296576 44 H 9.593311 8.244728 10.320341 9.074257 10.085571 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382029 3.255959 0.000000 34 H 10.009069 2.600695 1.779371 0.000000 35 H 8.253041 3.058782 4.262093 4.741862 0.000000 36 H 9.983796 2.497251 4.715037 4.522363 1.776205 37 H 9.032191 2.474152 4.856141 4.871244 1.774242 38 H 8.734626 4.031691 2.595468 3.460912 3.485378 39 H 10.537645 4.316168 4.524804 4.583232 3.536804 40 H 13.947539 4.492455 6.144166 4.647957 6.436769 41 H 13.010801 5.802727 6.595949 6.117768 5.550456 42 H 11.854730 4.892617 3.584330 2.543418 6.828022 43 H 6.630578 5.142604 4.653961 5.377109 5.922957 44 H 11.073354 6.955244 4.764856 5.186555 7.110679 45 H 4.579426 6.841238 5.857487 7.035019 6.727622 46 H 4.595302 5.568494 4.590184 6.084991 3.764377 47 H 2.674648 8.952501 7.679100 9.101272 8.210242 48 H 2.674653 8.044134 6.782594 8.410884 6.042544 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982827 4.816679 0.000000 39 H 3.161978 4.703490 2.407629 0.000000 40 H 4.931720 6.133619 6.047651 4.950171 0.000000 41 H 4.514283 6.281912 4.762547 2.499037 4.299195 42 H 6.394124 7.165870 4.506811 5.344458 4.652657 43 H 6.815840 5.598877 6.651068 8.332546 9.348732 44 H 7.244158 8.325832 3.662558 4.640789 7.107315 45 H 8.026562 6.781303 7.418326 9.290118 11.169105 46 H 5.484956 4.852705 4.466878 6.038864 9.507887 47 H 9.749728 8.557218 8.798561 10.735904 13.276558 48 H 7.810227 7.145098 6.522471 8.103608 11.935215 41 42 43 44 45 41 H 0.000000 42 H 6.217618 0.000000 43 H 10.473558 7.597277 0.000000 44 H 5.767594 4.166306 9.282413 0.000000 45 H 11.639665 9.144813 2.246484 10.012236 0.000000 46 H 8.494072 8.085768 4.795917 7.557621 4.296970 47 H 13.190952 11.066813 4.697753 11.212801 2.451857 48 H 10.535548 10.230459 6.345085 9.101799 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760240 0.0623323 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4211789029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2309 1804. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3032 1656. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000475 -0.000002875 -0.000001941 2 9 0.000000316 -0.000002236 -0.000000693 3 9 -0.000000087 0.000001158 -0.000000170 4 8 -0.000000220 0.000001376 0.000000573 5 7 0.000000169 -0.000000907 0.000002348 6 7 0.000000113 -0.000000183 -0.000001294 7 7 -0.000000421 0.000000326 0.000003701 8 7 -0.000000328 -0.000000893 0.000004798 9 7 -0.000000243 0.000002478 -0.000000056 10 6 0.000000048 0.000000085 0.000000074 11 6 0.000000162 -0.000000385 -0.000001564 12 6 0.000000035 -0.000001229 0.000001250 13 6 0.000000031 0.000000330 -0.000000021 14 6 0.000000037 0.000000993 -0.000002641 15 6 0.000000188 -0.000000985 -0.000001508 16 6 0.000000101 -0.000000845 -0.000000267 17 6 -0.000000320 0.000001774 0.000000217 18 6 0.000000209 -0.000001053 -0.000001301 19 6 0.000000031 -0.000000575 -0.000000494 20 6 -0.000000263 0.000002055 0.000000318 21 6 0.000000027 -0.000001999 0.000003666 22 6 0.000000402 -0.000002544 -0.000001736 23 6 -0.000000083 0.000000911 -0.000000195 24 6 0.000000112 -0.000000320 -0.000001027 25 6 -0.000000020 -0.000000103 0.000004657 26 6 0.000000240 -0.000001115 -0.000001195 27 6 -0.000000122 0.000001240 -0.000000707 28 6 0.000000078 -0.000000409 -0.000000979 29 6 -0.000000121 0.000001974 -0.000000414 30 6 -0.000000011 0.000001150 -0.000000537 31 6 -0.000000390 0.000001825 -0.000000184 32 1 0.000000248 -0.000001290 -0.000001968 33 1 0.000000075 -0.000001420 0.000001331 34 1 0.000000227 -0.000002402 0.000000835 35 1 -0.000000094 0.000001930 -0.000002257 36 1 -0.000000028 0.000001430 -0.000002692 37 1 0.000000143 0.000000676 -0.000003797 38 1 -0.000000256 0.000001373 0.000001684 39 1 -0.000000352 0.000002667 0.000000628 40 1 0.000000227 -0.000001487 -0.000000742 41 1 -0.000000398 0.000003193 0.000000535 42 1 0.000000102 -0.000002928 0.000003242 43 1 0.000000510 -0.000003457 -0.000001863 44 1 -0.000000484 0.000001058 0.000005636 45 1 0.000000354 -0.000002328 -0.000001489 46 1 -0.000000204 0.000001871 -0.000000625 47 1 0.000000165 -0.000001064 -0.000001005 48 1 -0.000000384 0.000003157 -0.000000128 ------------------------------------------------------------------- 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 0.000000225 RMS 0.000000037 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= 6.37D-12 DEPred=-2.65D-12 R=-2.40D+00 Trust test=-2.40D+00 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.25808330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68315 0.31685 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 0.00000 -0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 -0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65393 -0.00000 0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 -0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 -0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 -0.00000 0.00000 0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 -0.00016 D114 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D115 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D116 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 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=-2.507524D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701747 2.561321 2 9 0 -3.564251 -1.135671 1.728417 3 9 0 -6.998793 -1.092816 -1.443581 4 8 0 -0.864749 0.296294 -1.249947 5 7 0 -2.135534 2.031955 0.742253 6 7 0 1.550928 -1.020039 0.227143 7 7 0 -1.833473 2.739988 -0.366231 8 7 0 -3.515274 3.729874 0.759073 9 7 0 8.659205 0.911926 -1.677972 10 6 0 -1.554882 -0.207047 -0.135178 11 6 0 -0.884126 -1.560254 0.255161 12 6 0 -1.433982 0.798783 1.032377 13 6 0 -3.029924 -0.450647 -0.476127 14 6 0 -0.801602 -2.504694 -0.945165 15 6 0 0.479668 -1.381912 0.865322 16 6 0 -3.962320 -0.898767 0.459998 17 6 0 -3.507811 -0.232445 -1.769785 18 6 0 2.650900 -0.965748 1.052944 19 6 0 -5.297007 -1.122094 0.166920 20 6 0 -4.838935 -0.442692 -2.115116 21 6 0 -3.139778 2.632596 1.396901 22 6 0 2.402113 -1.304596 2.359959 23 6 0 -5.712458 -0.884506 -1.134391 24 6 0 3.947700 -0.566700 0.488185 25 6 0 -2.690754 3.745947 -0.313000 26 6 0 5.110921 -0.519159 1.271034 27 6 0 4.033292 -0.222400 -0.868550 28 6 0 6.322947 -0.139935 0.719957 29 6 0 5.240462 0.158347 -1.431439 30 6 0 6.394718 0.201794 -0.638268 31 6 0 7.643032 0.593284 -1.211457 32 1 0 -1.525461 -2.012162 1.018086 33 1 0 -0.376793 1.029783 1.186581 34 1 0 -1.850144 0.392412 1.954147 35 1 0 -0.146593 -2.087118 -1.711246 36 1 0 -1.792574 -2.665224 -1.377414 37 1 0 -0.401441 -3.472641 -0.632675 38 1 0 -1.066351 1.250185 -1.305885 39 1 0 -2.801642 0.105045 -2.520010 40 1 0 -5.984063 -1.468860 0.929513 41 1 0 -5.197491 -0.270186 -3.123580 42 1 0 -3.552491 2.246623 2.318692 43 1 0 3.084735 -1.344337 3.196730 44 1 0 -2.712122 4.513932 -1.074124 45 1 0 5.076423 -0.781537 2.323161 46 1 0 3.134896 -0.257868 -1.474232 47 1 0 7.216267 -0.107053 1.334351 48 1 0 5.295637 0.422905 -2.482078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430787 0.000000 3 F 8.744295 4.675413 0.000000 4 O 4.596432 4.267140 6.292346 0.000000 5 N 5.057583 3.612147 6.180077 2.931940 0.000000 6 N 2.560016 5.332191 8.711736 3.122502 4.813523 7 N 5.914124 4.733274 6.521626 2.773269 1.349552 8 N 7.137790 4.961407 6.343889 4.780263 2.187897 9 N 9.346088 12.853366 15.787553 9.553424 11.119278 10 C 3.849721 2.893595 5.668569 1.404402 2.473898 11 C 2.830306 3.087689 6.363441 2.390082 3.835002 12 C 3.655488 2.960512 6.377745 2.405311 1.448123 13 C 5.008342 2.369553 4.135248 2.417581 2.906492 14 C 3.917833 4.080992 6.375500 2.818228 5.020751 15 C 1.747025 4.142325 7.832113 3.016321 4.302199 16 C 5.222230 1.350359 3.589072 3.734572 3.464959 17 C 6.249092 3.613367 3.610208 2.745100 3.649792 18 C 2.535378 6.254058 9.968217 4.388148 5.656209 19 C 6.530112 2.332573 2.343213 4.864591 4.502659 20 C 7.395733 4.108258 2.353425 4.133857 4.647237 21 C 5.939463 3.806562 6.069516 4.199984 1.340835 22 C 1.710515 6.002073 10.143412 5.125100 5.860016 23 C 7.489788 3.587972 1.339272 4.990784 4.982160 24 C 3.975909 7.634875 11.128083 5.188981 6.619917 25 C 7.055623 5.362889 6.576552 4.014009 2.087965 26 C 4.698510 8.709070 12.423501 6.536737 7.700578 27 C 4.972800 8.080902 11.081299 4.940174 6.762486 28 C 6.072992 9.988252 13.529879 7.465506 8.732898 29 C 6.289769 9.443630 12.303046 6.109466 7.914585 30 C 6.761451 10.323327 13.480010 7.285804 8.832923 31 C 8.185782 11.714749 14.740416 8.513050 10.075074 32 H 2.767356 2.330123 6.071439 3.302950 4.099165 33 H 3.259159 3.891358 7.434653 2.590902 2.072425 34 H 3.393801 2.307414 6.345002 3.353574 2.058697 35 H 4.382721 4.941348 6.929137 2.531640 5.190598 36 H 4.786389 3.889030 5.438893 3.106074 5.164698 37 H 3.829466 4.586889 7.060184 3.847148 5.932797 38 H 5.193303 4.597695 6.379850 0.976566 2.439095 39 H 6.457759 4.491112 4.495514 2.324047 3.846953 40 H 6.933422 2.569971 2.608191 5.837225 5.205953 41 H 8.351462 5.192148 2.596884 4.754372 5.442435 42 H 5.845070 3.433435 6.097831 4.874722 2.130495 43 H 2.445364 6.812379 11.102851 6.169524 6.683937 44 H 7.990080 6.363834 7.067367 4.607839 3.129200 45 H 4.429051 8.668356 12.652908 7.016149 7.901097 46 H 4.904638 7.477036 10.168074 4.044077 6.159020 47 H 6.771537 10.836647 14.517457 8.493768 9.611561 48 H 7.113905 9.932525 12.430966 6.283673 8.258793 6 7 8 9 10 6 N 0.000000 7 N 5.093532 0.000000 8 N 6.964985 2.252696 0.000000 9 N 7.608518 10.731205 12.731770 0.000000 10 C 3.230834 2.969178 4.488003 10.390375 0.000000 11 C 2.494415 4.447411 5.929782 10.046086 1.559951 12 C 3.586949 2.425691 3.605241 10.451374 1.545800 13 C 4.669368 3.409359 4.386119 11.829487 1.533406 14 C 3.018759 5.376487 7.009870 10.085493 2.550037 15 C 1.298392 4.884405 6.488545 8.867630 2.553567 16 C 5.519496 4.295949 4.659786 12.928744 2.574581 17 C 5.495350 3.689001 4.700548 12.221060 2.546864 18 C 1.376529 5.987999 7.756089 6.861727 4.435748 19 C 6.848960 5.214978 5.202577 14.223808 3.864203 20 C 6.830070 4.713900 5.236731 13.572983 3.841964 21 C 6.059108 2.196953 1.323571 12.313876 3.594820 22 C 2.313956 6.459951 7.932477 7.769753 4.805011 23 C 7.391138 5.364099 5.450259 14.493700 4.329297 24 C 2.453197 6.714624 8.615678 5.392295 5.549446 25 C 6.402987 1.322769 1.352565 11.777793 4.116793 26 C 3.743546 7.843932 9.629518 4.830628 6.819661 27 C 2.828233 6.591434 8.674703 4.831245 5.636113 28 C 4.877459 8.717852 10.572017 3.509213 7.924390 29 C 4.213330 7.605267 9.706547 3.509482 6.927518 30 C 5.069922 8.615077 10.611684 2.590980 7.975988 31 C 6.464218 9.753301 11.757082 1.162659 9.295189 32 H 3.327772 4.959248 6.082550 10.933729 2.142270 33 H 2.972944 2.730924 4.162129 9.479917 2.159789 34 H 4.067536 3.300840 3.916569 11.131424 2.193584 35 H 2.788833 5.287304 7.161556 9.302551 2.828769 36 H 4.057123 5.499135 6.959134 11.051065 2.764468 37 H 3.250583 6.381102 7.969262 10.119900 3.498861 38 H 3.788699 1.921181 4.050942 9.738548 1.932031 39 H 5.268542 3.538226 4.939741 11.520031 2.709102 40 H 7.580954 6.051509 5.757674 15.062949 4.726879 41 H 7.571709 5.289682 5.822828 13.981960 4.712020 42 H 6.410190 3.226026 2.152633 12.918214 4.004050 43 H 3.358003 7.318824 8.674671 7.741328 5.824182 44 H 7.105753 2.102383 2.149514 11.943457 4.950603 45 H 4.108441 8.208570 9.829367 5.631448 7.095610 46 H 2.446331 5.907579 8.069355 5.650480 4.877465 47 H 5.844272 9.638226 11.411350 3.492060 8.893962 48 H 4.841984 7.789088 9.953556 3.492752 7.268727 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526596 0.000000 14 C 1.529563 3.901735 3.066679 0.000000 15 C 1.504671 2.906097 3.870914 2.485992 0.000000 16 C 3.155123 3.098674 1.395172 3.813611 4.486533 17 C 3.570323 3.635424 1.396258 3.628592 4.915796 18 C 3.672370 4.449748 5.905518 4.275577 2.218702 19 C 4.435458 4.400198 2.450309 4.832906 5.824538 20 C 4.744225 4.800174 2.441079 4.681954 6.168686 21 C 4.896072 2.530906 3.609251 6.110981 5.431320 22 C 3.910869 4.571904 6.187054 4.756876 2.436331 23 C 5.069544 5.082686 2.795985 5.174681 6.526001 24 C 4.938420 5.578817 7.044899 5.325991 3.582464 25 C 5.634046 3.474952 4.213436 6.560414 6.142879 26 C 6.168991 6.680545 8.326501 6.619049 4.728366 27 C 5.218580 5.877706 7.077790 5.347049 4.120561 28 C 7.360383 7.819767 9.434158 7.689207 5.975579 29 C 6.580941 7.143441 8.347621 6.620784 5.505694 30 C 7.542187 8.027203 9.448589 7.694561 6.305293 31 C 8.916340 9.352498 10.749069 8.998901 7.715451 32 H 1.094343 2.812469 2.633327 2.149632 2.107390 33 H 2.798789 1.093064 3.463434 4.149377 2.579342 34 H 2.762724 1.089948 2.829993 4.230683 3.124387 35 H 2.165248 4.184885 3.537959 1.091002 2.743761 36 H 2.170609 4.234977 2.692156 1.092994 3.440907 37 H 2.162975 4.699319 4.008226 1.093024 2.718730 38 H 3.220037 2.409644 2.727076 3.781445 3.745965 39 H 3.761870 3.869266 2.130344 3.645687 4.943533 40 H 5.145140 5.084882 3.426299 5.607609 6.464635 41 H 5.628968 5.707773 3.426356 5.390951 7.026906 42 H 5.086319 2.870353 3.919102 6.387109 5.615769 43 H 4.944826 5.449422 7.188715 5.797011 3.496176 44 H 6.481073 4.457951 5.010554 7.275152 6.979252 45 H 6.356978 6.822676 8.582445 6.942795 4.859619 46 H 4.565035 5.317353 6.248070 4.563349 3.713115 47 H 8.300169 8.702789 10.410586 8.673586 6.872191 48 H 7.043782 7.601346 8.608246 6.936084 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640086 6.814341 0.000000 19 C 1.384615 2.782718 7.998668 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744981 4.286234 6.826297 4.501576 4.967776 22 C 6.654363 7.289135 1.372954 8.007445 8.555814 23 C 2.367544 2.385241 8.645044 1.386527 1.385664 24 C 7.917037 7.797102 1.469654 9.266946 9.165016 25 C 4.877270 4.314789 7.252526 5.542625 5.040535 26 C 9.117323 9.143922 2.509723 10.483680 10.510542 27 C 8.133408 7.594772 2.481072 9.430595 8.962080 28 C 10.316497 10.141557 3.778462 11.674494 11.520282 29 C 9.454428 8.763531 3.760529 10.734641 10.120420 30 C 10.473092 9.976421 4.270776 11.793957 11.348630 31 C 11.819652 11.195305 5.699077 13.125816 12.557442 32 H 2.736676 3.856077 4.305599 3.967526 4.822790 33 H 4.135605 4.487381 3.628626 5.466149 5.742830 34 H 2.891524 4.123830 4.787083 4.167586 5.117536 35 H 4.548215 3.839405 4.089521 5.566466 4.988519 36 H 3.347275 3.002400 5.342221 4.128833 3.842417 37 H 4.527540 4.630488 4.294485 5.489170 5.574009 38 H 4.015342 2.893807 4.928731 5.069054 4.213440 39 H 3.351904 1.084164 6.606271 3.866821 2.148142 40 H 2.152417 3.866103 8.650488 1.083440 3.410881 41 H 3.842238 2.165457 8.917645 3.400446 1.084121 42 H 3.676435 4.781570 7.099542 4.361389 5.342846 43 H 7.572927 8.328520 2.219766 8.915309 9.581922 44 H 5.763144 4.862629 7.956967 6.323496 5.493189 45 H 9.229517 9.525900 2.744184 10.600632 10.868645 46 H 7.383933 6.649327 2.668701 8.633495 8.001679 47 H 11.240645 11.165000 4.653936 12.608537 12.543499 48 H 9.803693 8.856498 4.628107 11.027616 10.178088 21 22 23 24 25 21 C 0.000000 22 C 6.865968 0.000000 23 C 5.039457 8.844954 0.000000 24 C 7.829023 2.537098 9.800633 0.000000 25 C 2.089243 7.654410 5.589854 7.956752 0.000000 26 C 8.833087 3.023294 11.093470 1.402923 9.031413 27 C 8.045881 3.775602 9.771832 1.402355 7.827465 28 C 9.883741 4.406697 12.200162 2.424385 9.869848 29 C 9.184216 4.956927 11.006463 2.425259 8.776444 30 C 10.047752 5.215311 12.165931 2.801316 9.757695 31 C 11.279686 6.619985 13.437221 4.229636 10.841294 32 H 4.931865 4.210357 4.841044 5.685565 6.023746 33 H 3.201145 3.814245 6.125417 4.662377 3.870492 34 H 2.644258 4.596326 5.107549 6.056727 4.134341 35 H 6.394954 4.866514 5.723451 4.890031 6.515558 36 H 6.130145 5.780542 4.312250 6.390229 6.560702 37 H 6.992251 4.638555 5.929339 5.349378 7.579654 38 H 3.676304 5.656462 5.115918 5.626764 3.139002 39 H 4.673868 7.271881 3.372240 7.419845 4.259032 40 H 5.013018 8.508884 2.162160 9.982414 6.291576 41 H 5.752832 9.428318 2.144633 9.837037 5.505670 42 H 1.081205 6.933265 5.137432 8.216958 3.149026 43 H 7.602627 1.080619 9.816346 2.947142 8.460820 44 H 3.135009 8.473701 6.176470 8.520967 1.081465 45 H 8.945402 2.725230 11.329837 2.165018 9.368911 46 H 7.481291 4.041489 8.876026 2.146418 7.163602 47 H 10.712481 5.065773 13.185258 3.407462 10.756786 48 H 9.543869 5.899328 11.167083 3.408624 8.917957 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787951 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136968 8.074132 7.515916 8.388941 33 H 5.702750 5.023981 6.817074 6.258353 7.061799 34 H 7.053653 6.554421 8.282876 7.860895 8.644923 35 H 6.244513 4.653896 7.180335 5.843010 7.012784 36 H 7.699228 6.337749 8.754298 7.578857 8.706198 37 H 6.537070 5.503323 7.625872 6.756713 7.725883 38 H 6.923134 5.325987 7.787053 6.401857 7.563887 39 H 8.796039 7.039238 9.685842 8.115619 9.387404 40 H 11.140791 10.253492 12.380325 11.584984 12.589013 41 H 11.208834 9.502358 12.145379 10.582904 11.865026 42 H 9.154334 8.590616 10.284740 9.784702 10.576951 43 H 2.914558 4.322616 4.251000 5.322139 5.296576 44 H 9.593319 8.244739 10.320353 9.074271 10.085586 45 H 1.084897 3.404082 2.129727 3.873926 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159063 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788793 0.000000 33 H 8.382047 3.255957 0.000000 34 H 10.009085 2.600693 1.779371 0.000000 35 H 8.253036 3.058782 4.262097 4.741863 0.000000 36 H 9.983791 2.497251 4.715038 4.522361 1.776205 37 H 9.032180 2.474153 4.856142 4.871244 1.774242 38 H 8.734632 4.031691 2.595468 3.460912 3.485379 39 H 10.537642 4.316171 4.524804 4.583232 3.536802 40 H 13.947542 4.492456 6.144166 4.647956 6.436763 41 H 13.010796 5.802730 6.595948 6.117767 5.550451 42 H 11.854755 4.892614 3.584331 2.543418 6.828020 43 H 6.630578 5.142605 4.653958 5.377113 5.922958 44 H 11.073372 6.955244 4.764855 5.186555 7.110678 45 H 4.579425 6.841237 5.857496 7.035031 6.727620 46 H 4.595302 5.568494 4.590199 6.085003 3.764373 47 H 2.674648 8.952500 7.679114 9.101286 8.210239 48 H 2.674653 8.044133 6.782613 8.410898 6.042538 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982831 4.816680 0.000000 39 H 3.161983 4.703492 2.407630 0.000000 40 H 4.931711 6.133616 6.047653 4.950171 0.000000 41 H 4.514284 6.281912 4.762547 2.499037 4.299195 42 H 6.394118 7.165868 4.506810 5.344452 4.652653 43 H 6.815841 5.598879 6.651061 8.332543 9.348737 44 H 7.244159 8.325832 3.662557 4.640786 7.107318 45 H 8.026560 6.781298 7.418325 9.290116 11.169110 46 H 5.484952 4.852696 4.466883 6.038861 9.507887 47 H 9.749725 8.557210 8.798563 10.735902 13.276563 48 H 7.810222 7.145087 6.522478 8.103605 11.935216 41 42 43 44 45 41 H 0.000000 42 H 6.217610 0.000000 43 H 10.473557 7.597283 0.000000 44 H 5.767592 4.166306 9.282407 0.000000 45 H 11.639664 9.144831 2.246484 10.012241 0.000000 46 H 8.494067 8.085783 4.795917 7.557631 4.296970 47 H 13.190949 11.066836 4.697753 11.212813 2.451857 48 H 10.535542 10.230480 6.345085 9.101816 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760241 0.0623322 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4210227044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3145. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2906 1149. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000437 -0.000002908 -0.000001954 2 9 0.000000291 -0.000002225 -0.000000724 3 9 -0.000000154 0.000001156 -0.000000188 4 8 -0.000000190 0.000001314 0.000000558 5 7 -0.000000171 -0.000001096 0.000002989 6 7 0.000000102 -0.000000165 -0.000001263 7 7 -0.000000127 0.000000220 0.000003350 8 7 -0.000000023 -0.000001286 0.000004896 9 7 -0.000000326 0.000002471 -0.000000025 10 6 -0.000000036 -0.000000020 0.000000090 11 6 0.000000102 -0.000000359 -0.000001535 12 6 0.000000108 -0.000001328 0.000001203 13 6 -0.000000116 0.000000319 -0.000000009 14 6 0.000000041 0.000000996 -0.000002658 15 6 0.000000212 -0.000000983 -0.000001519 16 6 0.000000109 -0.000000791 -0.000000448 17 6 -0.000000148 0.000001750 0.000000425 18 6 0.000000174 -0.000001044 -0.000001402 19 6 0.000000192 -0.000000557 -0.000000382 20 6 -0.000000271 0.000002075 0.000000228 21 6 -0.000000001 -0.000001720 0.000003452 22 6 0.000000417 -0.000002560 -0.000001679 23 6 -0.000000131 0.000000882 -0.000000100 24 6 0.000000101 -0.000000308 -0.000001109 25 6 -0.000000494 0.000000366 0.000004784 26 6 0.000000185 -0.000001141 -0.000001159 27 6 -0.000000100 0.000001250 -0.000000731 28 6 0.000000117 -0.000000437 -0.000000829 29 6 -0.000000304 0.000001948 -0.000000433 30 6 -0.000000161 0.000001135 -0.000000560 31 6 -0.000000066 0.000001910 -0.000000304 32 1 0.000000297 -0.000001275 -0.000001995 33 1 0.000000103 -0.000001382 0.000001340 34 1 0.000000251 -0.000002350 0.000000768 35 1 -0.000000100 0.000001917 -0.000002249 36 1 0.000000004 0.000001435 -0.000002680 37 1 0.000000139 0.000000676 -0.000003798 38 1 -0.000000273 0.000001417 0.000001677 39 1 -0.000000345 0.000002664 0.000000598 40 1 0.000000209 -0.000001478 -0.000000763 41 1 -0.000000428 0.000003196 0.000000477 42 1 0.000000218 -0.000002870 0.000003066 43 1 0.000000533 -0.000003465 -0.000001834 44 1 -0.000000434 0.000000998 0.000005622 45 1 0.000000383 -0.000002334 -0.000001469 46 1 -0.000000169 0.000001870 -0.000000594 47 1 0.000000206 -0.000001058 -0.000000990 48 1 -0.000000365 0.000003175 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005622 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 0.000000156 RMS 0.000000032 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 9.09D-13 DEPred=-2.51D-12 R=-3.63D-01 Trust test=-3.63D-01 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.12223608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43226 0.56774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 -0.00000 0.00000 2.53086 R5 2.65393 -0.00000 0.00000 -0.00000 0.00000 2.65393 R6 1.84544 0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55028 0.00000 0.00000 -0.00000 0.00000 2.55028 R8 2.73656 0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 -0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50119 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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 -0.00776 -0.00000 0.00000 -0.00000 0.00000 -0.00776 D85 0.00033 -0.00000 -0.00000 0.00000 -0.00000 0.00033 D86 3.13870 0.00000 -0.00000 0.00000 -0.00000 3.13870 D87 -3.14024 -0.00000 -0.00000 0.00000 -0.00000 -3.14024 D88 -0.00188 -0.00000 -0.00000 0.00000 -0.00000 -0.00188 D89 -3.11788 -0.00000 -0.00000 0.00000 -0.00000 -3.11788 D90 0.02397 0.00000 -0.00000 0.00000 -0.00000 0.02397 D91 0.02265 0.00000 -0.00000 0.00000 -0.00000 0.02265 D92 -3.11868 0.00000 -0.00000 0.00000 -0.00000 -3.11868 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 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 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 3.13805 -0.00000 -0.00000 0.00000 -0.00000 3.13805 D101 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D102 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D103 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D104 -3.13971 -0.00000 -0.00000 0.00000 -0.00000 -3.13971 D105 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 D106 0.00075 -0.00000 -0.00000 0.00000 -0.00000 0.00075 D107 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D108 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14059 D109 -0.00038 0.00000 0.00000 -0.00000 0.00000 -0.00038 D110 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D111 3.13963 0.00000 0.00000 -0.00000 0.00000 3.13963 D112 -0.00113 0.00000 0.00000 -0.00000 0.00000 -0.00113 D113 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D114 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D115 3.14041 -0.00000 -0.00000 0.00000 -0.00000 3.14041 D116 -0.00083 -0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14097 0.00000 0.00000 -0.00000 0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 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 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.074272D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750572 -1.701752 2.561319 2 9 0 -3.564251 -1.135669 1.728418 3 9 0 -6.998795 -1.092814 -1.443577 4 8 0 -0.864750 0.296291 -1.249949 5 7 0 -2.135531 2.031954 0.742251 6 7 0 1.550928 -1.020039 0.227143 7 7 0 -1.833471 2.739987 -0.366235 8 7 0 -3.515269 3.729875 0.759072 9 7 0 8.659203 0.911933 -1.677968 10 6 0 -1.554882 -0.207049 -0.135180 11 6 0 -0.884126 -1.560255 0.255160 12 6 0 -1.433980 0.798782 1.032375 13 6 0 -3.029924 -0.450648 -0.476127 14 6 0 -0.801603 -2.504696 -0.945166 15 6 0 0.479668 -1.381915 0.865321 16 6 0 -3.962320 -0.898765 0.460000 17 6 0 -3.507812 -0.232446 -1.769784 18 6 0 2.650899 -0.965750 1.052944 19 6 0 -5.297007 -1.122091 0.166922 20 6 0 -4.838937 -0.442692 -2.115115 21 6 0 -3.139773 2.632597 1.396900 22 6 0 2.402112 -1.304600 2.359958 23 6 0 -5.712459 -0.884504 -1.134388 24 6 0 3.947699 -0.566700 0.488186 25 6 0 -2.690752 3.745946 -0.313003 26 6 0 5.110919 -0.519159 1.271035 27 6 0 4.033291 -0.222398 -0.868549 28 6 0 6.322946 -0.139934 0.719958 29 6 0 5.240461 0.158351 -1.431437 30 6 0 6.394716 0.201797 -0.638266 31 6 0 7.643031 0.593289 -1.211455 32 1 0 -1.525462 -2.012163 1.018085 33 1 0 -0.376791 1.029781 1.186577 34 1 0 -1.850141 0.392412 1.954145 35 1 0 -0.146593 -2.087121 -1.711247 36 1 0 -1.792575 -2.665225 -1.377415 37 1 0 -0.401443 -3.472643 -0.632675 38 1 0 -1.066351 1.250182 -1.305888 39 1 0 -2.801644 0.105042 -2.520011 40 1 0 -5.984063 -1.468856 0.929517 41 1 0 -5.197493 -0.270188 -3.123578 42 1 0 -3.552485 2.246625 2.318692 43 1 0 3.084735 -1.344343 3.196729 44 1 0 -2.712120 4.513931 -1.074127 45 1 0 5.076422 -0.781539 2.323161 46 1 0 3.134895 -0.257866 -1.474231 47 1 0 7.216265 -0.107052 1.334353 48 1 0 5.295636 0.422910 -2.482076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430786 0.000000 3 F 8.744294 4.675413 0.000000 4 O 4.596434 4.267140 6.292346 0.000000 5 N 5.057585 3.612146 6.180077 2.931940 0.000000 6 N 2.560016 5.332190 8.711737 3.122503 4.813521 7 N 5.914126 4.733273 6.521625 2.773269 1.349552 8 N 7.137791 4.961406 6.343890 4.780264 2.187897 9 N 9.346088 12.853364 15.787554 9.553423 11.119272 10 C 3.849722 2.893595 5.668569 1.404402 2.473899 11 C 2.830306 3.087690 6.363441 2.390082 3.835002 12 C 3.655490 2.960512 6.377745 2.405311 1.448123 13 C 5.008342 2.369553 4.135248 2.417581 2.906492 14 C 3.917832 4.080994 6.375502 2.818228 5.020751 15 C 1.747025 4.142324 7.832113 3.016322 4.302199 16 C 5.222229 1.350359 3.589072 3.734572 3.464959 17 C 6.249092 3.613366 3.610208 2.745100 3.649793 18 C 2.535378 6.254057 9.968217 4.388149 5.656207 19 C 6.530111 2.332573 2.343213 4.864590 4.502659 20 C 7.395733 4.108258 2.353425 4.133857 4.647237 21 C 5.939464 3.806562 6.069518 4.199984 1.340835 22 C 1.710515 6.002072 10.143411 5.125102 5.860016 23 C 7.489787 3.587972 1.339272 4.990784 4.982160 24 C 3.975909 7.634874 11.128084 5.188982 6.619913 25 C 7.055625 5.362888 6.576552 4.014009 2.087965 26 C 4.698510 8.709068 12.423501 6.536738 7.700574 27 C 4.972800 8.080900 11.081300 4.940173 6.762482 28 C 6.072992 9.988249 13.529879 7.465507 8.732893 29 C 6.289769 9.443628 12.303046 6.109465 7.914580 30 C 6.761451 10.323325 13.480011 7.285803 8.832917 31 C 8.185782 11.714747 14.740417 8.513049 10.075068 32 H 2.767355 2.330124 6.071438 3.302950 4.099165 33 H 3.259162 3.891358 7.434653 2.590902 2.072425 34 H 3.393802 2.307414 6.345002 3.353574 2.058697 35 H 4.382720 4.941350 6.929139 2.531639 5.190598 36 H 4.786388 3.889033 5.438895 3.106073 5.164698 37 H 3.829464 4.586890 7.060185 3.847148 5.932797 38 H 5.193305 4.597695 6.379849 0.976566 2.439095 39 H 6.457759 4.491112 4.495514 2.324047 3.846954 40 H 6.933421 2.569971 2.608191 5.837225 5.205953 41 H 8.351462 5.192148 2.596884 4.754372 5.442435 42 H 5.845070 3.433435 6.097833 4.874723 2.130494 43 H 2.445364 6.812378 11.102850 6.169526 6.683938 44 H 7.990083 6.363833 7.067366 4.607839 3.129200 45 H 4.429051 8.668354 12.652908 7.016150 7.901094 46 H 4.904638 7.477035 10.168075 4.044076 6.159015 47 H 6.771537 10.836644 14.517457 8.493769 9.611557 48 H 7.113905 9.932524 12.430967 6.283671 8.258787 6 7 8 9 10 6 N 0.000000 7 N 5.093530 0.000000 8 N 6.964983 2.252696 0.000000 9 N 7.608518 10.731199 12.731761 0.000000 10 C 3.230833 2.969178 4.488003 10.390373 0.000000 11 C 2.494415 4.447411 5.929782 10.046086 1.559951 12 C 3.586946 2.425691 3.605241 10.451369 1.545800 13 C 4.669368 3.409358 4.386120 11.829486 1.533406 14 C 3.018760 5.376487 7.009871 10.085495 2.550037 15 C 1.298392 4.884405 6.488544 8.867630 2.553567 16 C 5.519495 4.295949 4.659786 12.928742 2.574581 17 C 5.495350 3.689001 4.700549 12.221060 2.546864 18 C 1.376529 5.987998 7.756087 6.861727 4.435748 19 C 6.848960 5.214977 5.202577 14.223807 3.864203 20 C 6.830070 4.713900 5.236732 13.572984 3.841964 21 C 6.059105 2.196953 1.323571 12.313868 3.594821 22 C 2.313956 6.459952 7.932477 7.769753 4.805012 23 C 7.391138 5.364098 5.450260 14.493700 4.329297 24 C 2.453197 6.714622 8.615674 5.392295 5.549445 25 C 6.402985 1.322769 1.352565 11.777786 4.116794 26 C 3.743546 7.843930 9.629514 4.830628 6.819660 27 C 2.828233 6.591430 8.674698 4.831245 5.636111 28 C 4.877459 8.717849 10.572011 3.509213 7.924388 29 C 4.213330 7.605262 9.706541 3.509482 6.927517 30 C 5.069922 8.615073 10.611678 2.590980 7.975987 31 C 6.464218 9.753296 11.757074 1.162659 9.295187 32 H 3.327772 4.959248 6.082551 10.933730 2.142270 33 H 2.972941 2.730924 4.162129 9.479910 2.159789 34 H 4.067533 3.300840 3.916569 11.131418 2.193584 35 H 2.788834 5.287304 7.161557 9.302553 2.828770 36 H 4.057124 5.499134 6.959135 11.051067 2.764467 37 H 3.250585 6.381102 7.969262 10.119904 3.498861 38 H 3.788699 1.921181 4.050943 9.738546 1.932031 39 H 5.268542 3.538226 4.939743 11.520031 2.709102 40 H 7.580953 6.051508 5.757673 15.062948 4.726879 41 H 7.571710 5.289682 5.822830 13.981961 4.712020 42 H 6.410187 3.226026 2.152633 12.918205 4.004050 43 H 3.358003 7.318825 8.674671 7.741328 5.824182 44 H 7.105752 2.102383 2.149514 11.943451 4.950603 45 H 4.108441 8.208570 9.829364 5.631448 7.095609 46 H 2.446331 5.907575 8.069350 5.650480 4.877463 47 H 5.844272 9.638224 11.411345 3.492060 8.893961 48 H 4.841984 7.789082 9.953548 3.492752 7.268726 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901735 3.066680 0.000000 15 C 1.504671 2.906096 3.870914 2.485992 0.000000 16 C 3.155123 3.098674 1.395172 3.813612 4.486532 17 C 3.570323 3.635424 1.396258 3.628592 4.915796 18 C 3.672370 4.449745 5.905518 4.275578 2.218702 19 C 4.435458 4.400198 2.450309 4.832908 5.824538 20 C 4.744225 4.800175 2.441079 4.681955 6.168686 21 C 4.896072 2.530906 3.609252 6.110981 5.431320 22 C 3.910869 4.571904 6.187054 4.756876 2.436331 23 C 5.069544 5.082686 2.795985 5.174682 6.526001 24 C 4.938420 5.578813 7.044899 5.325992 3.582464 25 C 5.634046 3.474952 4.213437 6.560415 6.142879 26 C 6.168992 6.680542 8.326500 6.619050 4.728366 27 C 5.218580 5.877702 7.077790 5.347051 4.120561 28 C 7.360383 7.819763 9.434158 7.689208 5.975579 29 C 6.580941 7.143436 8.347620 6.620786 5.505694 30 C 7.542187 8.027199 9.448588 7.694563 6.305293 31 C 8.916340 9.352493 10.749068 8.998903 7.715452 32 H 1.094343 2.812470 2.633326 2.149632 2.107390 33 H 2.798789 1.093064 3.463434 4.149376 2.579342 34 H 2.762724 1.089948 2.829994 4.230683 3.124385 35 H 2.165248 4.184885 3.537960 1.091002 2.743760 36 H 2.170609 4.234977 2.692156 1.092994 3.440907 37 H 2.162975 4.699319 4.008226 1.093024 2.718730 38 H 3.220037 2.409644 2.727076 3.781444 3.745966 39 H 3.761869 3.869267 2.130343 3.645687 4.943533 40 H 5.145140 5.084882 3.426299 5.607611 6.464635 41 H 5.628968 5.707773 3.426356 5.390952 7.026906 42 H 5.086319 2.870353 3.919103 6.387110 5.615767 43 H 4.944826 5.449422 7.188715 5.797011 3.496176 44 H 6.481073 4.457951 5.010554 7.275152 6.979253 45 H 6.356978 6.822674 8.582444 6.942796 4.859619 46 H 4.565035 5.317349 6.248069 4.563350 3.713115 47 H 8.300169 8.702785 10.410586 8.673587 6.872191 48 H 7.043782 7.601341 8.608245 6.936086 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640085 6.814342 0.000000 19 C 1.384615 2.782718 7.998668 0.000000 20 C 2.758201 1.391168 8.149099 2.424687 0.000000 21 C 3.744981 4.286236 6.826294 4.501576 4.967777 22 C 6.654363 7.289136 1.372954 8.007444 8.555814 23 C 2.367544 2.385241 8.645044 1.386527 1.385664 24 C 7.917036 7.797103 1.469654 9.266945 9.165016 25 C 4.877270 4.314789 7.252525 5.542624 5.040535 26 C 9.117321 9.143923 2.509723 10.483679 10.510542 27 C 8.133407 7.594772 2.481072 9.430595 8.962080 28 C 10.316496 10.141557 3.778462 11.674493 11.520283 29 C 9.454427 8.763532 3.760529 10.734641 10.120421 30 C 10.473090 9.976421 4.270776 11.793956 11.348630 31 C 11.819651 11.195305 5.699077 13.125815 12.557442 32 H 2.736675 3.856076 4.305599 3.967526 4.822789 33 H 4.135605 4.487381 3.628623 5.466149 5.742830 34 H 2.891524 4.123830 4.787079 4.167586 5.117536 35 H 4.548216 3.839406 4.089521 5.566468 4.988521 36 H 3.347278 3.002400 5.342221 4.128836 3.842417 37 H 4.527541 4.630488 4.294487 5.489171 5.574009 38 H 4.015341 2.893807 4.928732 5.069053 4.213439 39 H 3.351904 1.084164 6.606271 3.866821 2.148143 40 H 2.152417 3.866103 8.650487 1.083440 3.410881 41 H 3.842238 2.165457 8.917646 3.400446 1.084121 42 H 3.676436 4.781572 7.099538 4.361390 5.342848 43 H 7.572926 8.328520 2.219766 8.915308 9.581922 44 H 5.763144 4.862630 7.956966 6.323495 5.493189 45 H 9.229516 9.525901 2.744184 10.600631 10.868645 46 H 7.383932 6.649328 2.668701 8.633495 8.001680 47 H 11.240644 11.165000 4.653936 12.608536 12.543499 48 H 9.803692 8.856498 4.628107 11.027616 10.178089 21 22 23 24 25 21 C 0.000000 22 C 6.865967 0.000000 23 C 5.039458 8.844954 0.000000 24 C 7.829018 2.537099 9.800633 0.000000 25 C 2.089243 7.654411 5.589854 7.956749 0.000000 26 C 8.833082 3.023294 11.093469 1.402923 9.031410 27 C 8.045875 3.775602 9.771832 1.402355 7.827461 28 C 9.883735 4.406697 12.200162 2.424385 9.869843 29 C 9.184210 4.956927 11.006464 2.425259 8.776438 30 C 10.047745 5.215311 12.165931 2.801316 9.757690 31 C 11.279678 6.619985 13.437221 4.229636 10.841288 32 H 4.931866 4.210357 4.841043 5.685565 6.023746 33 H 3.201144 3.814245 6.125417 4.662373 3.870492 34 H 2.644258 4.596324 5.107549 6.056722 4.134341 35 H 6.394955 4.866513 5.723453 4.890032 6.515559 36 H 6.130146 5.780542 4.312252 6.390229 6.560702 37 H 6.992252 4.638554 5.929340 5.349381 7.579654 38 H 3.676304 5.656464 5.115918 5.626764 3.139002 39 H 4.673870 7.271882 3.372240 7.419846 4.259034 40 H 5.013019 8.508883 2.162160 9.982413 6.291575 41 H 5.752834 9.428318 2.144633 9.837038 5.505671 42 H 1.081205 6.933263 5.137434 8.216953 3.149026 43 H 7.602627 1.080619 9.816346 2.947142 8.460822 44 H 3.135009 8.473702 6.176469 8.520964 1.081465 45 H 8.945398 2.725230 11.329837 2.165019 9.368910 46 H 7.481285 4.041489 8.876026 2.146418 7.163597 47 H 10.712475 5.065773 13.185258 3.407462 10.756782 48 H 9.543862 5.899328 11.167084 3.408624 8.917951 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074133 7.515916 8.388941 33 H 5.702746 5.023975 6.817069 6.258347 7.061793 34 H 7.053649 6.554416 8.282871 7.860890 8.644917 35 H 6.244513 4.653898 7.180336 5.843012 7.012786 36 H 7.699229 6.337750 8.754299 7.578859 8.706199 37 H 6.537073 5.503326 7.625875 6.756716 7.725887 38 H 6.923134 5.325985 7.787053 6.401855 7.563886 39 H 8.796040 7.039239 9.685842 8.115620 9.387405 40 H 11.140790 10.253492 12.380324 11.584984 12.589012 41 H 11.208835 9.502359 12.145380 10.582905 11.865027 42 H 9.154328 8.590610 10.284733 9.784695 10.576943 43 H 2.914558 4.322616 4.251000 5.322139 5.296576 44 H 9.593317 8.244735 10.320350 9.074266 10.085581 45 H 1.084897 3.404082 2.129727 3.873926 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159063 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788793 0.000000 33 H 8.382041 3.255958 0.000000 34 H 10.009080 2.600694 1.779371 0.000000 35 H 8.253037 3.058782 4.262096 4.741863 0.000000 36 H 9.983793 2.497251 4.715038 4.522362 1.776205 37 H 9.032184 2.474152 4.856142 4.871244 1.774242 38 H 8.734630 4.031691 2.595468 3.460912 3.485379 39 H 10.537643 4.316170 4.524804 4.583232 3.536803 40 H 13.947541 4.492456 6.144166 4.647957 6.436765 41 H 13.010798 5.802729 6.595948 6.117768 5.550452 42 H 11.854747 4.892615 3.584331 2.543418 6.828021 43 H 6.630578 5.142605 4.653959 5.377112 5.922958 44 H 11.073366 6.955244 4.764855 5.186555 7.110678 45 H 4.579426 6.841237 5.857494 7.035027 6.727621 46 H 4.595302 5.568494 4.590193 6.084999 3.764374 47 H 2.674648 8.952500 7.679110 9.101282 8.210240 48 H 2.674653 8.044133 6.782606 8.410893 6.042540 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982830 4.816679 0.000000 39 H 3.161981 4.703491 2.407630 0.000000 40 H 4.931714 6.133617 6.047652 4.950171 0.000000 41 H 4.514284 6.281912 4.762547 2.499037 4.299195 42 H 6.394120 7.165868 4.506810 5.344454 4.652654 43 H 6.815841 5.598878 6.651063 8.332544 9.348736 44 H 7.244159 8.325832 3.662557 4.640787 7.107316 45 H 8.026560 6.781299 7.418326 9.290116 11.169109 46 H 5.484954 4.852700 4.466880 6.038862 9.507886 47 H 9.749726 8.557212 8.798562 10.735903 13.276561 48 H 7.810224 7.145091 6.522475 8.103605 11.935215 41 42 43 44 45 41 H 0.000000 42 H 6.217612 0.000000 43 H 10.473557 7.597281 0.000000 44 H 5.767593 4.166306 9.282409 0.000000 45 H 11.639664 9.144825 2.246484 10.012240 0.000000 46 H 8.494068 8.085777 4.795917 7.557627 4.296970 47 H 13.190950 11.066829 4.697753 11.212809 2.451857 48 H 10.535544 10.230472 6.345085 9.101810 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760240 0.0623322 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4210833162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3194 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3347 2802. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000435 -0.000002898 -0.000001944 2 9 0.000000290 -0.000002226 -0.000000736 3 9 -0.000000166 0.000001152 -0.000000199 4 8 -0.000000177 0.000001322 0.000000563 5 7 -0.000000194 -0.000001121 0.000003031 6 7 0.000000069 -0.000000188 -0.000001249 7 7 -0.000000067 0.000000238 0.000003319 8 7 0.000000008 -0.000001335 0.000004860 9 7 -0.000000304 0.000002470 -0.000000033 10 6 -0.000000052 -0.000000016 0.000000074 11 6 0.000000123 -0.000000368 -0.000001529 12 6 0.000000124 -0.000001341 0.000001186 13 6 -0.000000115 0.000000312 0.000000026 14 6 0.000000035 0.000001008 -0.000002645 15 6 0.000000227 -0.000000967 -0.000001548 16 6 0.000000141 -0.000000787 -0.000000440 17 6 -0.000000150 0.000001758 0.000000415 18 6 0.000000191 -0.000001039 -0.000001413 19 6 0.000000175 -0.000000564 -0.000000394 20 6 -0.000000263 0.000002082 0.000000212 21 6 -0.000000024 -0.000001660 0.000003416 22 6 0.000000409 -0.000002556 -0.000001673 23 6 -0.000000120 0.000000875 -0.000000079 24 6 0.000000090 -0.000000306 -0.000001117 25 6 -0.000000557 0.000000397 0.000004839 26 6 0.000000202 -0.000001136 -0.000001157 27 6 -0.000000085 0.000001253 -0.000000724 28 6 0.000000130 -0.000000416 -0.000000912 29 6 -0.000000236 0.000001952 -0.000000403 30 6 -0.000000130 0.000001139 -0.000000569 31 6 -0.000000186 0.000001878 -0.000000255 32 1 0.000000289 -0.000001277 -0.000001994 33 1 0.000000104 -0.000001382 0.000001337 34 1 0.000000243 -0.000002353 0.000000784 35 1 -0.000000101 0.000001916 -0.000002251 36 1 0.000000000 0.000001431 -0.000002684 37 1 0.000000141 0.000000675 -0.000003802 38 1 -0.000000274 0.000001416 0.000001676 39 1 -0.000000354 0.000002671 0.000000596 40 1 0.000000212 -0.000001483 -0.000000762 41 1 -0.000000425 0.000003197 0.000000485 42 1 0.000000212 -0.000002888 0.000003076 43 1 0.000000537 -0.000003462 -0.000001828 44 1 -0.000000423 0.000000990 0.000005624 45 1 0.000000373 -0.000002335 -0.000001463 46 1 -0.000000179 0.000001871 -0.000000600 47 1 0.000000192 -0.000001063 -0.000000991 48 1 -0.000000371 0.000003167 -0.000000127 ------------------------------------------------------------------- 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 0.000000187 RMS 0.000000029 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= -2.36D-11 DEPred=-1.07D-12 R= 2.20D+01 Trust test= 2.20D+01 RLast= 7.14D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-4.68586796D-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= 3.16102672D-04 Skip linear search -- no minimum in search direction. 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 3.30140 -0.00000 0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 -0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65394 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 0.00000 -0.00000 -0.00000 2.50119 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 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 -0.00000 0.00000 -0.00000 -0.00000 2.61654 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 2.62016 0.00000 0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 0.00000 0.00000 0.00000 0.00000 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69913 0.00000 0.00000 0.00000 0.00000 2.69913 A1 1.56373 0.00000 0.00000 0.00000 0.00000 1.56373 A2 1.86931 -0.00000 0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 -0.00000 0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 -0.00000 0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 0.00000 0.00000 0.00000 0.00000 2.27378 A6 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A7 1.79351 -0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90864 0.00000 0.00000 0.00000 0.00000 1.90864 A14 1.92468 0.00000 0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92038 -0.00000 0.00000 0.00000 0.00000 1.92038 A19 1.90047 0.00000 0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89321 -0.00000 0.00000 -0.00000 -0.00000 1.89321 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 -0.00000 0.00000 0.00000 0.00000 1.89622 A25 1.94583 -0.00000 0.00000 0.00000 0.00000 1.94583 A26 1.90580 0.00000 0.00000 0.00000 0.00000 1.90580 A27 2.14683 0.00000 0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 -0.00000 0.00000 0.00000 0.00000 2.10647 A29 2.02988 0.00000 0.00000 0.00000 0.00000 2.02988 A30 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 -0.00000 0.00000 0.00000 0.00000 1.92005 A33 1.89954 -0.00000 0.00000 -0.00000 -0.00000 1.89954 A34 1.89642 -0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10891 -0.00000 0.00000 -0.00000 -0.00000 2.10891 A38 2.19141 0.00000 0.00000 0.00000 0.00000 2.19141 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04281 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2.10624 A59 2.25462 0.00000 0.00000 -0.00000 -0.00000 2.25462 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A62 2.12941 -0.00000 0.00000 0.00000 0.00000 2.12941 A63 2.12514 -0.00000 0.00000 0.00000 0.00000 2.12514 A64 2.08552 0.00000 0.00000 -0.00000 -0.00000 2.08552 A65 2.07252 0.00000 0.00000 0.00000 0.00000 2.07252 A66 2.00197 -0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15824 0.00000 0.00000 0.00000 0.00000 2.15824 A69 2.10955 -0.00000 0.00000 -0.00000 -0.00000 2.10955 A70 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A71 2.07160 -0.00000 0.00000 -0.00000 -0.00000 2.07160 A72 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A73 2.07364 -0.00000 0.00000 -0.00000 -0.00000 2.07364 A74 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A75 2.09104 -0.00000 0.00000 0.00000 0.00000 2.09104 A76 2.09886 0.00000 0.00000 -0.00000 -0.00000 2.09886 A77 2.09329 0.00000 0.00000 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0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D122 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 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 0.000017 0.000004 NO Predicted change in Energy=-7.010743D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701759 2.561321 2 9 0 -3.564249 -1.135660 1.728422 3 9 0 -6.998797 -1.092811 -1.443569 4 8 0 -0.864748 0.296282 -1.249954 5 7 0 -2.135525 2.031955 0.742242 6 7 0 1.550926 -1.020041 0.227146 7 7 0 -1.833465 2.739983 -0.366247 8 7 0 -3.515261 3.729877 0.759057 9 7 0 8.659196 0.911954 -1.677964 10 6 0 -1.554881 -0.207052 -0.135182 11 6 0 -0.884127 -1.560258 0.255163 12 6 0 -1.433976 0.798783 1.032369 13 6 0 -3.029924 -0.450649 -0.476127 14 6 0 -0.801605 -2.504703 -0.945160 15 6 0 0.479667 -1.381918 0.865324 16 6 0 -3.962319 -0.898761 0.460003 17 6 0 -3.507813 -0.232453 -1.769784 18 6 0 2.650898 -0.965754 1.052946 19 6 0 -5.297007 -1.122086 0.166929 20 6 0 -4.838938 -0.442697 -2.115112 21 6 0 -3.139766 2.632601 1.396889 22 6 0 2.402112 -1.304607 2.359960 23 6 0 -5.712460 -0.884504 -1.134382 24 6 0 3.947698 -0.566701 0.488188 25 6 0 -2.690744 3.745944 -0.313018 26 6 0 5.110924 -0.519187 1.271030 27 6 0 4.033282 -0.222367 -0.868539 28 6 0 6.322948 -0.139957 0.719954 29 6 0 5.240450 0.158387 -1.431426 30 6 0 6.394712 0.201807 -0.638262 31 6 0 7.643024 0.593305 -1.211451 32 1 0 -1.525464 -2.012162 1.018089 33 1 0 -0.376786 1.029781 1.186569 34 1 0 -1.850136 0.392417 1.954141 35 1 0 -0.146595 -2.087132 -1.711242 36 1 0 -1.792578 -2.665232 -1.377409 37 1 0 -0.401447 -3.472650 -0.632666 38 1 0 -1.066348 1.250174 -1.305896 39 1 0 -2.801644 0.105031 -2.520013 40 1 0 -5.984063 -1.468846 0.929525 41 1 0 -5.197496 -0.270196 -3.123576 42 1 0 -3.552478 2.246634 2.318682 43 1 0 3.084734 -1.344348 3.196732 44 1 0 -2.712112 4.513926 -1.074145 45 1 0 5.076433 -0.781594 2.323150 46 1 0 3.134881 -0.257815 -1.474215 47 1 0 7.216273 -0.107096 1.334343 48 1 0 5.295619 0.422971 -2.482060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430786 0.000000 3 F 8.744294 4.675413 0.000000 4 O 4.596438 4.267140 6.292346 0.000000 5 N 5.057591 3.612145 6.180077 2.931941 0.000000 6 N 2.560016 5.332187 8.711736 3.122501 4.813516 7 N 5.914133 4.733272 6.521625 2.773269 1.349552 8 N 7.137798 4.961403 6.343887 4.780263 2.187897 9 N 9.346089 12.853357 15.787551 9.553416 11.119254 10 C 3.849725 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087689 6.363441 2.390082 3.835002 12 C 3.655496 2.960511 6.377745 2.405311 1.448123 13 C 5.008344 2.369552 4.135248 2.417581 2.906492 14 C 3.917829 4.080995 6.375503 2.818227 5.020751 15 C 1.747025 4.142322 7.832113 3.016323 4.302198 16 C 5.222229 1.350358 3.589072 3.734572 3.464958 17 C 6.249093 3.613366 3.610209 2.745100 3.649793 18 C 2.535378 6.254054 9.968217 4.388149 5.656204 19 C 6.530110 2.332573 2.343213 4.864591 4.502658 20 C 7.395734 4.108258 2.353425 4.133857 4.647237 21 C 5.939470 3.806560 6.069516 4.199984 1.340835 22 C 1.710515 6.002070 10.143411 5.125105 5.860018 23 C 7.489787 3.587972 1.339272 4.990784 4.982160 24 C 3.975909 7.634870 11.128083 5.188980 6.619906 25 C 7.055632 5.362886 6.576550 4.014010 2.087965 26 C 4.698510 8.709068 12.423503 6.536743 7.700582 27 C 4.972799 8.080890 11.081295 4.940159 6.762453 28 C 6.072993 9.988248 13.529880 7.465509 8.732896 29 C 6.289768 9.443618 12.303041 6.109451 7.914550 30 C 6.761451 10.323318 13.480008 7.285798 8.832903 31 C 8.185782 11.714740 14.740414 8.513043 10.075051 32 H 2.767354 2.330123 6.071437 3.302950 4.099165 33 H 3.259170 3.891357 7.434653 2.590902 2.072425 34 H 3.393806 2.307413 6.345002 3.353574 2.058697 35 H 4.382718 4.941351 6.929141 2.531639 5.190598 36 H 4.786386 3.889035 5.438897 3.106072 5.164698 37 H 3.829459 4.586891 7.060186 3.847147 5.932797 38 H 5.193310 4.597695 6.379850 0.976566 2.439096 39 H 6.457761 4.491111 4.495514 2.324047 3.846954 40 H 6.933420 2.569971 2.608191 5.837225 5.205951 41 H 8.351462 5.192148 2.596884 4.754372 5.442436 42 H 5.845076 3.433433 6.097831 4.874723 2.130494 43 H 2.445364 6.812375 11.102849 6.169529 6.683940 44 H 7.990090 6.363831 7.067365 4.607839 3.129200 45 H 4.429053 8.668359 12.652913 7.016161 7.901118 46 H 4.904637 7.477021 10.168067 4.044051 6.158970 47 H 6.771538 10.836646 14.517460 8.493775 9.611569 48 H 7.113904 9.932510 12.430959 6.283651 8.258745 6 7 8 9 10 6 N 0.000000 7 N 5.093525 0.000000 8 N 6.964978 2.252696 0.000000 9 N 7.608518 10.731179 12.731739 0.000000 10 C 3.230831 2.969178 4.488003 10.390366 0.000000 11 C 2.494415 4.447411 5.929782 10.046085 1.559951 12 C 3.586941 2.425691 3.605241 10.451355 1.545800 13 C 4.669367 3.409358 4.386118 11.829480 1.533406 14 C 3.018762 5.376487 7.009870 10.085499 2.550037 15 C 1.298392 4.884405 6.488543 8.867629 2.553567 16 C 5.519493 4.295948 4.659784 12.928736 2.574581 17 C 5.495349 3.689002 4.700548 12.221055 2.546864 18 C 1.376529 5.987997 7.756084 6.861727 4.435747 19 C 6.848958 5.214977 5.202574 14.223802 3.864203 20 C 6.830070 4.713900 5.236730 13.572980 3.841964 21 C 6.059100 2.196953 1.323571 12.313848 3.594820 22 C 2.313956 6.459955 7.932479 7.769754 4.805013 23 C 7.391137 5.364098 5.450257 14.493696 4.329297 24 C 2.453197 6.714615 8.615667 5.392295 5.549442 25 C 6.402981 1.322769 1.352565 11.777763 4.116794 26 C 3.743545 7.843940 9.629524 4.830628 6.819663 27 C 2.828233 6.591399 8.674665 4.831245 5.636099 28 C 4.877459 8.717853 10.572016 3.509213 7.924390 29 C 4.213329 7.605229 9.706505 3.509482 6.927504 30 C 5.069921 8.615057 10.611661 2.590980 7.975981 31 C 6.464217 9.753278 11.757054 1.162659 9.295180 32 H 3.327772 4.959248 6.082550 10.933730 2.142270 33 H 2.972934 2.730923 4.162129 9.479894 2.159789 34 H 4.067527 3.300840 3.916569 11.131404 2.193584 35 H 2.788836 5.287304 7.161557 9.302557 2.828770 36 H 4.057126 5.499134 6.959134 11.051071 2.764467 37 H 3.250589 6.381102 7.969262 10.119914 3.498861 38 H 3.788696 1.921182 4.050942 9.738533 1.932031 39 H 5.268543 3.538227 4.939743 11.520027 2.709103 40 H 7.580952 6.051507 5.757670 15.062942 4.726879 41 H 7.571711 5.289683 5.822829 13.981959 4.712020 42 H 6.410181 3.226026 2.152633 12.918186 4.004050 43 H 3.358003 7.318829 8.674674 7.741329 5.824184 44 H 7.105748 2.102383 2.149514 11.943427 4.950603 45 H 4.108441 8.208596 9.829393 5.631448 7.095619 46 H 2.446330 5.907524 8.069299 5.650480 4.877443 47 H 5.844271 9.638237 11.411360 3.492060 8.893966 48 H 4.841984 7.789034 9.953496 3.492752 7.268708 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523976 2.526597 0.000000 14 C 1.529563 3.901735 3.066681 0.000000 15 C 1.504671 2.906095 3.870914 2.485992 0.000000 16 C 3.155123 3.098674 1.395172 3.813613 4.486531 17 C 3.570323 3.635424 1.396258 3.628593 4.915797 18 C 3.672370 4.449742 5.905517 4.275579 2.218702 19 C 4.435458 4.400197 2.450309 4.832909 5.824537 20 C 4.744225 4.800175 2.441079 4.681956 6.168686 21 C 4.896071 2.530906 3.609250 6.110981 5.431319 22 C 3.910869 4.571905 6.187055 4.756875 2.436332 23 C 5.069544 5.082686 2.795985 5.174684 6.526001 24 C 4.938420 5.578807 7.044897 5.325995 3.582464 25 C 5.634046 3.474952 4.213436 6.560414 6.142879 26 C 6.168991 6.680547 8.326503 6.619046 4.728366 27 C 5.218580 5.877679 7.077780 5.347061 4.120561 28 C 7.360382 7.819764 9.434159 7.689206 5.975579 29 C 6.580940 7.143413 8.347611 6.620796 5.505693 30 C 7.542187 8.027187 9.448584 7.694567 6.305292 31 C 8.916339 9.352479 10.749063 8.998907 7.715451 32 H 1.094343 2.812470 2.633326 2.149631 2.107390 33 H 2.798789 1.093064 3.463434 4.149376 2.579342 34 H 2.762724 1.089948 2.829994 4.230682 3.124383 35 H 2.165248 4.184884 3.537961 1.091002 2.743761 36 H 2.170609 4.234977 2.692157 1.092994 3.440907 37 H 2.162975 4.699319 4.008227 1.093024 2.718730 38 H 3.220037 2.409644 2.727076 3.781444 3.745967 39 H 3.761869 3.869267 2.130343 3.645687 4.943534 40 H 5.145140 5.084881 3.426299 5.607612 6.464633 41 H 5.628968 5.707773 3.426356 5.390953 7.026907 42 H 5.086318 2.870353 3.919102 6.387110 5.615766 43 H 4.944826 5.449423 7.188715 5.797010 3.496176 44 H 6.481073 4.457951 5.010553 7.275152 6.979253 45 H 6.356978 6.822692 8.582452 6.942787 4.859620 46 H 4.565034 5.317313 6.248054 4.563368 3.713114 47 H 8.300168 8.702793 10.410589 8.673582 6.872191 48 H 7.043781 7.601309 8.608231 6.936100 6.136448 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640084 6.814342 0.000000 19 C 1.384615 2.782718 7.998666 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744979 4.286235 6.826291 4.501574 4.967776 22 C 6.654362 7.289137 1.372954 8.007443 8.555815 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917034 7.797102 1.469654 9.266943 9.165016 25 C 4.877268 4.314789 7.252523 5.542623 5.040535 26 C 9.117323 9.143926 2.509723 10.483680 10.510545 27 C 8.133399 7.594765 2.481071 9.430588 8.962074 28 C 10.316496 10.141559 3.778462 11.674493 11.520285 29 C 9.454418 8.763523 3.760529 10.734633 10.120415 30 C 10.473086 9.976418 4.270776 11.793952 11.348628 31 C 11.819645 11.195301 5.699077 13.125810 12.557439 32 H 2.736675 3.856075 4.305599 3.967524 4.822788 33 H 4.135604 4.487381 3.628620 5.466148 5.742830 34 H 2.891524 4.123830 4.787075 4.167586 5.117536 35 H 4.548218 3.839408 4.089522 5.566470 4.988523 36 H 3.347279 3.002400 5.342222 4.128838 3.842418 37 H 4.527542 4.630489 4.294488 5.489172 5.574010 38 H 4.015341 2.893807 4.928731 5.069053 4.213440 39 H 3.351904 1.084164 6.606273 3.866821 2.148143 40 H 2.152417 3.866103 8.650485 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400447 1.084121 42 H 3.676434 4.781571 7.099535 4.361387 5.342847 43 H 7.572925 8.328521 2.219766 8.915307 9.581922 44 H 5.763142 4.862629 7.956965 6.323494 5.493188 45 H 9.229522 9.525909 2.744185 10.600636 10.868652 46 H 7.383919 6.649315 2.668700 8.633484 8.001670 47 H 11.240646 11.165005 4.653936 12.608538 12.543503 48 H 9.803680 8.856485 4.628107 11.027605 10.178079 21 22 23 24 25 21 C 0.000000 22 C 6.865969 0.000000 23 C 5.039456 8.844953 0.000000 24 C 7.829011 2.537099 9.800632 0.000000 25 C 2.089243 7.654414 5.589852 7.956742 0.000000 26 C 8.833091 3.023295 11.093471 1.402923 9.031422 27 C 8.045845 3.775602 9.771826 1.402355 7.827428 28 C 9.883738 4.406698 12.200163 2.424385 9.869849 29 C 9.184178 4.956927 11.006457 2.425259 8.776403 30 C 10.047729 5.215311 12.165928 2.801316 9.757674 31 C 11.279660 6.619985 13.437218 4.229636 10.841268 32 H 4.931865 4.210357 4.841042 5.685565 6.023746 33 H 3.201145 3.814248 6.125416 4.662365 3.870492 34 H 2.644258 4.596324 5.107549 6.056715 4.134341 35 H 6.394954 4.866512 5.723455 4.890034 6.515559 36 H 6.130146 5.780541 4.312254 6.390231 6.560702 37 H 6.992251 4.638552 5.929341 5.349385 7.579654 38 H 3.676304 5.656467 5.115918 5.626760 3.139002 39 H 4.673870 7.271884 3.372240 7.419846 4.259034 40 H 5.013016 8.508881 2.162160 9.982410 6.291574 41 H 5.752833 9.428320 2.144633 9.837038 5.505671 42 H 1.081205 6.933264 5.137431 8.216945 3.149026 43 H 7.602629 1.080619 9.816345 2.947142 8.460826 44 H 3.135009 8.473706 6.176468 8.520958 1.081465 45 H 8.945424 2.725232 11.329843 2.165019 9.368939 46 H 7.481239 4.041488 8.876017 2.146418 7.163545 47 H 10.712488 5.065774 13.185261 3.407462 10.756798 48 H 9.543817 5.899328 11.167074 3.408624 8.917897 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074132 7.515916 8.388941 33 H 5.702753 5.023947 6.817071 6.258320 7.061779 34 H 7.053653 6.554395 8.282871 7.860868 8.644906 35 H 6.244510 4.653909 7.180334 5.843022 7.012789 36 H 7.699226 6.337759 8.754297 7.578867 8.706203 37 H 6.537066 5.503344 7.625872 6.756734 7.725894 38 H 6.923141 5.325964 7.787056 6.401833 7.563876 39 H 8.796044 7.039231 9.685845 8.115612 9.387402 40 H 11.140791 10.253485 12.380323 11.584976 12.589007 41 H 11.208839 9.502354 12.145382 10.582900 11.865026 42 H 9.154336 8.590582 10.284736 9.784665 10.576928 43 H 2.914560 4.322616 4.251002 5.322139 5.296577 44 H 9.593329 8.244701 10.320355 9.074228 10.085564 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788793 0.000000 33 H 8.382026 3.255959 0.000000 34 H 10.009067 2.600694 1.779371 0.000000 35 H 8.253041 3.058782 4.262094 4.741862 0.000000 36 H 9.983797 2.497251 4.715037 4.522362 1.776205 37 H 9.032192 2.474152 4.856142 4.871244 1.774242 38 H 8.734619 4.031691 2.595468 3.460912 3.485379 39 H 10.537639 4.316169 4.524804 4.583232 3.536804 40 H 13.947536 4.492454 6.144166 4.647956 6.436767 41 H 13.010796 5.802728 6.595948 6.117768 5.550454 42 H 11.854729 4.892614 3.584331 2.543418 6.828020 43 H 6.630579 5.142605 4.653962 5.377111 5.922957 44 H 11.073345 6.955243 4.764855 5.186555 7.110678 45 H 4.579426 6.841237 5.857516 7.035043 6.727612 46 H 4.595302 5.568494 4.590150 6.084967 3.764395 47 H 2.674648 8.952500 7.679119 9.101287 8.210235 48 H 2.674653 8.044134 6.782569 8.410864 6.042555 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982829 4.816679 0.000000 39 H 3.161980 4.703491 2.407631 0.000000 40 H 4.931717 6.133618 6.047652 4.950171 0.000000 41 H 4.514284 6.281912 4.762548 2.499037 4.299195 42 H 6.394120 7.165867 4.506810 5.344454 4.652651 43 H 6.815840 5.598876 6.651066 8.332546 9.348733 44 H 7.244158 8.325832 3.662557 4.640787 7.107315 45 H 8.026552 6.781283 7.418343 9.290126 11.169113 46 H 5.484969 4.852730 4.466843 6.038848 9.507876 47 H 9.749721 8.557204 8.798571 10.735908 13.276563 48 H 7.810237 7.145117 6.522443 8.103592 11.935205 41 42 43 44 45 41 H 0.000000 42 H 6.217611 0.000000 43 H 10.473558 7.597283 0.000000 44 H 5.767592 4.166306 9.282413 0.000000 45 H 11.639672 9.144850 2.246487 10.012272 0.000000 46 H 8.494059 8.085734 4.795916 7.557572 4.296970 47 H 13.190955 11.066840 4.697754 11.212827 2.451857 48 H 10.535535 10.230430 6.345085 9.101753 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760239 0.0623323 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4214229209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3430 3126. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000501 -0.000002868 -0.000001882 2 9 0.000000308 -0.000002255 -0.000000602 3 9 -0.000000029 0.000001173 -0.000000154 4 8 -0.000000256 0.000001326 0.000000590 5 7 0.000000051 -0.000000999 0.000002566 6 7 0.000000116 -0.000000146 -0.000001313 7 7 -0.000000326 0.000000328 0.000003553 8 7 -0.000000227 -0.000000974 0.000004902 9 7 -0.000000273 0.000002481 -0.000000050 10 6 0.000000040 0.000000109 0.000000060 11 6 0.000000137 -0.000000423 -0.000001571 12 6 0.000000075 -0.000001253 0.000001276 13 6 0.000000056 0.000000329 0.000000002 14 6 0.000000048 0.000001008 -0.000002641 15 6 0.000000175 -0.000000999 -0.000001564 16 6 0.000000026 -0.000000815 -0.000000431 17 6 -0.000000295 0.000001759 0.000000246 18 6 0.000000208 -0.000001043 -0.000001294 19 6 0.000000088 -0.000000570 -0.000000448 20 6 -0.000000234 0.000002067 0.000000306 21 6 -0.000000006 -0.000001889 0.000003601 22 6 0.000000414 -0.000002576 -0.000001753 23 6 -0.000000176 0.000000887 -0.000000174 24 6 0.000000115 -0.000000313 -0.000001043 25 6 -0.000000160 -0.000000000 0.000004644 26 6 0.000000169 -0.000001140 -0.000001179 27 6 -0.000000129 0.000001225 -0.000000679 28 6 0.000000120 -0.000000417 -0.000000873 29 6 -0.000000236 0.000001965 -0.000000480 30 6 -0.000000123 0.000001126 -0.000000517 31 6 -0.000000182 0.000001879 -0.000000253 32 1 0.000000265 -0.000001281 -0.000001980 33 1 0.000000079 -0.000001417 0.000001327 34 1 0.000000250 -0.000002377 0.000000805 35 1 -0.000000091 0.000001925 -0.000002260 36 1 -0.000000012 0.000001432 -0.000002689 37 1 0.000000142 0.000000675 -0.000003796 38 1 -0.000000270 0.000001372 0.000001688 39 1 -0.000000349 0.000002669 0.000000612 40 1 0.000000214 -0.000001479 -0.000000760 41 1 -0.000000406 0.000003192 0.000000522 42 1 0.000000144 -0.000002931 0.000003195 43 1 0.000000513 -0.000003466 -0.000001866 44 1 -0.000000462 0.000001046 0.000005621 45 1 0.000000351 -0.000002324 -0.000001493 46 1 -0.000000186 0.000001867 -0.000000618 47 1 0.000000184 -0.000001054 -0.000001010 48 1 -0.000000360 0.000003167 -0.000000141 ------------------------------------------------------------------- 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 0.000000118 RMS 0.000000027 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 Trust test= 0.00D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-5.51847925D-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= 3.16102669D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 0.00000 0.00000 3.30140 R2 3.23241 -0.00000 0.00000 -0.00000 -0.00000 3.23241 R3 2.55181 0.00000 0.00000 0.00000 0.00000 2.55181 R4 2.53086 -0.00000 0.00000 -0.00000 -0.00000 2.53086 R5 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 0.00000 0.00000 -0.00000 -0.00000 2.61654 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 2.62016 -0.00000 0.00000 0.00000 0.00000 2.62016 R35 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61853 -0.00000 0.00000 -0.00000 -0.00000 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 0.00000 0.00000 0.00000 0.00000 2.64785 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69913 0.00000 0.00000 -0.00000 -0.00000 2.69913 A1 1.56373 -0.00000 0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 -0.00000 0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A4 1.91096 0.00000 0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 -0.00000 0.00000 -0.00000 -0.00000 2.27378 A6 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A7 1.79351 0.00000 0.00000 0.00000 0.00000 1.79351 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 1.90864 0.00000 0.00000 0.00000 0.00000 1.90864 A14 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A15 1.94170 0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92038 0.00000 0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 -0.00000 0.00000 0.00000 0.00000 1.90047 A20 1.87278 0.00000 0.00000 0.00000 0.00000 1.87278 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89321 0.00000 0.00000 0.00000 0.00000 1.89321 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89622 -0.00000 0.00000 -0.00000 -0.00000 1.89622 A25 1.94583 0.00000 0.00000 -0.00000 -0.00000 1.94583 A26 1.90580 -0.00000 0.00000 -0.00000 -0.00000 1.90580 A27 2.14683 0.00000 0.00000 0.00000 0.00000 2.14683 A28 2.10647 -0.00000 0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 -0.00000 0.00000 -0.00000 -0.00000 2.02988 A30 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92005 -0.00000 0.00000 -0.00000 -0.00000 1.92005 A33 1.89954 -0.00000 0.00000 0.00000 0.00000 1.89954 A34 1.89642 0.00000 0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A36 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A38 2.19141 -0.00000 0.00000 -0.00000 -0.00000 2.19141 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04281 -0.00000 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-0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D122 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 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 0.000388 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-5.662182D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701746 2.561310 2 9 0 -3.564253 -1.135684 1.728411 3 9 0 -6.998796 -1.092814 -1.443584 4 8 0 -0.864756 0.296306 -1.249946 5 7 0 -2.135539 2.031951 0.742269 6 7 0 1.550929 -1.020037 0.227133 7 7 0 -1.833484 2.739992 -0.366213 8 7 0 -3.515274 3.729874 0.759112 9 7 0 8.659220 0.911898 -1.677968 10 6 0 -1.554885 -0.207044 -0.135180 11 6 0 -0.884125 -1.560252 0.255149 12 6 0 -1.433985 0.798778 1.032382 13 6 0 -3.029927 -0.450645 -0.476129 14 6 0 -0.801598 -2.504682 -0.945186 15 6 0 0.479669 -1.381912 0.865311 16 6 0 -3.962322 -0.898772 0.459994 17 6 0 -3.507815 -0.232435 -1.769784 18 6 0 2.650899 -0.965744 1.052936 19 6 0 -5.297008 -1.122099 0.166915 20 6 0 -4.838939 -0.442682 -2.115117 21 6 0 -3.139776 2.632590 1.396929 22 6 0 2.402111 -1.304594 2.359951 23 6 0 -5.712461 -0.884504 -1.134394 24 6 0 3.947702 -0.566698 0.488180 25 6 0 -2.690763 3.745952 -0.312968 26 6 0 5.110905 -0.519088 1.271050 27 6 0 4.033313 -0.222472 -0.868573 28 6 0 6.322935 -0.139872 0.719975 29 6 0 5.240487 0.158267 -1.431459 30 6 0 6.394726 0.201781 -0.638268 31 6 0 7.643044 0.593263 -1.211455 32 1 0 -1.525459 -2.012168 1.018070 33 1 0 -0.376796 1.029779 1.186585 34 1 0 -1.850143 0.392400 1.954150 35 1 0 -0.146588 -2.087100 -1.711262 36 1 0 -1.792569 -2.665210 -1.377438 37 1 0 -0.401436 -3.472631 -0.632702 38 1 0 -1.066362 1.250196 -1.305878 39 1 0 -2.801647 0.105061 -2.520008 40 1 0 -5.984065 -1.468872 0.929506 41 1 0 -5.197496 -0.270170 -3.123579 42 1 0 -3.552483 2.246611 2.318719 43 1 0 3.084733 -1.344340 3.196721 44 1 0 -2.712135 4.513943 -1.074086 45 1 0 5.076391 -0.781401 2.323192 46 1 0 3.134930 -0.257992 -1.474270 47 1 0 7.216242 -0.106934 1.334386 48 1 0 5.295678 0.422766 -2.482113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430784 0.000000 3 F 8.744293 4.675412 0.000000 4 O 4.596429 4.267141 6.292344 0.000000 5 N 5.057572 3.612148 6.180079 2.931941 0.000000 6 N 2.560016 5.332194 8.711739 3.122507 4.813527 7 N 5.914115 4.733273 6.521624 2.773269 1.349552 8 N 7.137776 4.961411 6.343903 4.780267 2.187897 9 N 9.346088 12.853377 15.787566 9.553442 11.119302 10 C 3.849717 2.893597 5.668569 1.404401 2.473899 11 C 2.830306 3.087693 6.363442 2.390082 3.835003 12 C 3.655478 2.960514 6.377747 2.405311 1.448123 13 C 5.008338 2.369553 4.135248 2.417580 2.906494 14 C 3.917837 4.080997 6.375503 2.818227 5.020752 15 C 1.747025 4.142327 7.832114 3.016322 4.302198 16 C 5.222227 1.350359 3.589072 3.734571 3.464960 17 C 6.249088 3.613367 3.610208 2.745098 3.649794 18 C 2.535378 6.254060 9.968218 4.388150 5.656207 19 C 6.530109 2.332573 2.343213 4.864590 4.502661 20 C 7.395730 4.108258 2.353425 4.133855 4.647239 21 C 5.939448 3.806567 6.069529 4.199987 1.340835 22 C 1.710515 6.002072 10.143411 5.125100 5.860008 23 C 7.489785 3.587972 1.339272 4.990782 4.982162 24 C 3.975909 7.634879 11.128087 5.188989 6.619921 25 C 7.055612 5.362890 6.576556 4.014012 2.087965 26 C 4.698507 8.709061 12.423496 6.536728 7.700543 27 C 4.972801 8.080922 11.081316 4.940208 6.762542 28 C 6.072990 9.988247 13.529878 7.465503 8.732874 29 C 6.289770 9.443650 12.303064 6.109499 7.914641 30 C 6.761450 10.323335 13.480020 7.285819 8.832940 31 C 8.185781 11.714759 14.740428 8.513067 10.075095 32 H 2.767356 2.330127 6.071439 3.302950 4.099166 33 H 3.259148 3.891361 7.434654 2.590902 2.072425 34 H 3.393789 2.307417 6.345004 3.353573 2.058697 35 H 4.382723 4.941354 6.929142 2.531640 5.190599 36 H 4.786393 3.889037 5.438897 3.106069 5.164698 37 H 3.829474 4.586893 7.060185 3.847147 5.932797 38 H 5.193299 4.597695 6.379846 0.976566 2.439096 39 H 6.457755 4.491112 4.495514 2.324044 3.846955 40 H 6.933421 2.569971 2.608190 5.837224 5.205955 41 H 8.351459 5.192149 2.596884 4.754370 5.442437 42 H 5.845053 3.433442 6.097849 4.874725 2.130494 43 H 2.445364 6.812378 11.102849 6.169525 6.683930 44 H 7.990070 6.363834 7.067370 4.607841 3.129200 45 H 4.429047 8.668333 12.652893 7.016123 7.901025 46 H 4.904641 7.477069 10.168100 4.044137 6.159117 47 H 6.771534 10.836634 14.517450 8.493756 9.611516 48 H 7.113906 9.932555 12.430993 6.283722 8.258880 6 7 8 9 10 6 N 0.000000 7 N 5.093538 0.000000 8 N 6.964989 2.252696 0.000000 9 N 7.608520 10.731238 12.731797 0.000000 10 C 3.230837 2.969178 4.488007 10.390388 0.000000 11 C 2.494415 4.447412 5.929786 10.046089 1.559951 12 C 3.586952 2.425691 3.605241 10.451391 1.545800 13 C 4.669371 3.409358 4.386128 11.829501 1.533406 14 C 3.018756 5.376486 7.009876 10.085487 2.550038 15 C 1.298392 4.884405 6.488544 8.867631 2.553567 16 C 5.519499 4.295948 4.659794 12.928756 2.574582 17 C 5.495352 3.689000 4.700560 12.221075 2.546863 18 C 1.376529 5.988001 7.756085 6.861727 4.435749 19 C 6.848963 5.214976 5.202588 14.223819 3.864204 20 C 6.830072 4.713898 5.236745 13.572998 3.841963 21 C 6.059110 2.196953 1.323571 12.313897 3.594824 22 C 2.313956 6.459946 7.932465 7.769751 4.805009 23 C 7.391140 5.364096 5.450273 14.493713 4.329297 24 C 2.453198 6.714633 8.615680 5.392295 5.549450 25 C 6.402992 1.322769 1.352565 11.777826 4.116796 26 C 3.743547 7.843900 9.629472 4.830628 6.819649 27 C 2.828235 6.591500 8.674766 4.831245 5.636139 28 C 4.877461 8.717832 10.571983 3.509213 7.924384 29 C 4.213331 7.605335 9.706612 3.509482 6.927544 30 C 5.069923 8.615101 10.611702 2.590980 7.975999 31 C 6.464220 9.753331 11.757105 1.162659 9.295201 32 H 3.327772 4.959248 6.082555 10.933730 2.142271 33 H 2.972947 2.730925 4.162126 9.479933 2.159789 34 H 4.067537 3.300840 3.916568 11.131436 2.193584 35 H 2.788828 5.287305 7.161563 9.302545 2.828771 36 H 4.057120 5.499133 6.959142 11.051059 2.764467 37 H 3.250580 6.381102 7.969267 10.119890 3.498861 38 H 3.788706 1.921182 4.050945 9.738574 1.932030 39 H 5.268544 3.538225 4.939753 11.520047 2.709101 40 H 7.580957 6.051507 5.757684 15.062960 4.726880 41 H 7.571711 5.289681 5.822844 13.981976 4.712019 42 H 6.410190 3.226026 2.152633 12.918229 4.004053 43 H 3.358003 7.318820 8.674658 7.741325 5.824180 44 H 7.105759 2.102383 2.149514 11.943496 4.950605 45 H 4.108441 8.208500 9.829275 5.631448 7.095583 46 H 2.446333 5.907693 8.069466 5.650479 4.877512 47 H 5.844273 9.638182 11.411287 3.492060 8.893948 48 H 4.841986 7.789192 9.953661 3.492752 7.268766 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529562 3.901735 3.066682 0.000000 15 C 1.504671 2.906095 3.870914 2.485991 0.000000 16 C 3.155125 3.098676 1.395172 3.813615 4.486534 17 C 3.570323 3.635424 1.396258 3.628593 4.915796 18 C 3.672370 4.449746 5.905519 4.275576 2.218702 19 C 4.435460 4.400199 2.450309 4.832910 5.824539 20 C 4.744225 4.800175 2.441080 4.681956 6.168686 21 C 4.896075 2.530906 3.609259 6.110986 5.431319 22 C 3.910869 4.571897 6.187052 4.756878 2.436332 23 C 5.069545 5.082687 2.795985 5.174684 6.526002 24 C 4.938421 5.578820 7.044903 5.325989 3.582465 25 C 5.634048 3.474952 4.213440 6.560417 6.142879 26 C 6.168992 6.680518 8.326492 6.619061 4.728366 27 C 5.218583 5.877749 7.077813 5.347029 4.120563 28 C 7.360384 7.819748 9.434154 7.689217 5.975579 29 C 6.580944 7.143482 8.347644 6.620766 5.505696 30 C 7.542190 8.027215 9.448599 7.694557 6.305294 31 C 8.916342 9.352512 10.749081 8.998896 7.715453 32 H 1.094343 2.812471 2.633327 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149375 2.579341 34 H 2.762725 1.089948 2.829994 4.230683 3.124384 35 H 2.165248 4.184885 3.537963 1.091002 2.743759 36 H 2.170608 4.234977 2.692157 1.092994 3.440907 37 H 2.162975 4.699319 4.008227 1.093023 2.718731 38 H 3.220037 2.409645 2.727074 3.781443 3.745966 39 H 3.761869 3.869266 2.130343 3.645686 4.943532 40 H 5.145143 5.084884 3.426299 5.607614 6.464637 41 H 5.628968 5.707773 3.426356 5.390952 7.026906 42 H 5.086322 2.870352 3.919111 6.387115 5.615766 43 H 4.944826 5.449416 7.188713 5.797013 3.496176 44 H 6.481075 4.457951 5.010557 7.275154 6.979253 45 H 6.356977 6.822620 8.582423 6.942819 4.859618 46 H 4.565038 5.317428 6.248108 4.563310 3.713118 47 H 8.300170 8.702755 10.410575 8.673603 6.872191 48 H 7.043786 7.601409 8.608281 6.936055 6.136452 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640087 6.814342 0.000000 19 C 1.384615 2.782718 7.998669 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744989 4.286245 6.826292 4.501586 4.967788 22 C 6.654362 7.289133 1.372954 8.007443 8.555812 23 C 2.367544 2.385241 8.645045 1.386527 1.385664 24 C 7.917041 7.797107 1.469654 9.266949 9.165020 25 C 4.877273 4.314794 7.252526 5.542628 5.040541 26 C 9.117314 9.143915 2.509722 10.483673 10.510536 27 C 8.133428 7.594794 2.481072 9.430613 8.962099 28 C 10.316493 10.141554 3.778462 11.674490 11.520281 29 C 9.454449 8.763555 3.760530 10.734660 10.120442 30 C 10.473101 9.976432 4.270776 11.793966 11.348640 31 C 11.819663 11.195319 5.699077 13.125826 12.557455 32 H 2.736677 3.856076 4.305599 3.967527 4.822789 33 H 4.135606 4.487381 3.628623 5.466150 5.742830 34 H 2.891526 4.123831 4.787079 4.167588 5.117537 35 H 4.548220 3.839409 4.089518 5.566472 4.988524 36 H 3.347281 3.002399 5.342220 4.128839 3.842417 37 H 4.527543 4.630488 4.294486 5.489172 5.574009 38 H 4.015340 2.893804 4.928735 5.069051 4.213436 39 H 3.351904 1.084164 6.606271 3.866821 2.148142 40 H 2.152417 3.866103 8.650490 1.083440 3.410880 41 H 3.842238 2.165457 8.917646 3.400447 1.084121 42 H 3.676447 4.781582 7.099534 4.361404 5.342861 43 H 7.572925 8.328518 2.219766 8.915308 9.581920 44 H 5.763146 4.862634 7.956967 6.323498 5.493193 45 H 9.229497 9.525881 2.744183 10.600614 10.868628 46 H 7.383966 6.649364 2.668702 8.633525 8.001711 47 H 11.240634 11.164991 4.653936 12.608528 12.543491 48 H 9.803724 8.856534 4.628108 11.027645 10.178120 21 22 23 24 25 21 C 0.000000 22 C 6.865955 0.000000 23 C 5.039469 8.844953 0.000000 24 C 7.829024 2.537098 9.800637 0.000000 25 C 2.089243 7.654403 5.589858 7.956759 0.000000 26 C 8.833044 3.023291 11.093464 1.402923 9.031373 27 C 8.045936 3.775602 9.771850 1.402355 7.827534 28 C 9.883709 4.406695 12.200160 2.424385 9.869820 29 C 9.184272 4.956927 11.006483 2.425259 8.776516 30 C 10.047765 5.215309 12.165941 2.801316 9.757719 31 C 11.279704 6.619983 13.437233 4.229636 10.841324 32 H 4.931869 4.210357 4.841045 5.685565 6.023748 33 H 3.201142 3.814237 6.125418 4.662380 3.870492 34 H 2.644258 4.596317 5.107551 6.056727 4.134341 35 H 6.394959 4.866513 5.723457 4.890028 6.515562 36 H 6.130152 5.780544 4.312254 6.390226 6.560705 37 H 6.992255 4.638559 5.929341 5.349376 7.579657 38 H 3.676306 5.656462 5.115915 5.626774 3.139004 39 H 4.673877 7.271879 3.372240 7.419850 4.259039 40 H 5.013028 8.508884 2.162160 9.982418 6.291579 41 H 5.752844 9.428317 2.144633 9.837041 5.505677 42 H 1.081205 6.933249 5.137448 8.216955 3.149026 43 H 7.602615 1.080619 9.816345 2.947140 8.460813 44 H 3.135009 8.473694 6.176473 8.520975 1.081465 45 H 8.945317 2.725226 11.329821 2.165018 9.368828 46 H 7.481389 4.041491 8.876055 2.146418 7.163720 47 H 10.712423 5.065770 13.185251 3.407462 10.756731 48 H 9.543960 5.899328 11.167113 3.408624 8.918071 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426778 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806953 6.136968 8.074134 7.515916 8.388942 33 H 5.702717 5.024029 6.817052 6.258398 7.061811 34 H 7.053625 6.554456 8.282856 7.860929 8.644931 35 H 6.244524 4.653873 7.180343 5.842990 7.012779 36 H 7.699239 6.337730 8.754307 7.578840 8.706194 37 H 6.537094 5.503288 7.625890 6.756680 7.725876 38 H 6.923117 5.326037 7.787045 6.401907 7.563908 39 H 8.796032 7.039262 9.685839 8.115645 9.387416 40 H 11.140785 10.253510 12.380322 11.585003 12.589021 41 H 11.208829 9.502377 12.145378 10.582925 11.865037 42 H 9.154288 8.590664 10.284705 9.784750 10.576959 43 H 2.914554 4.322616 4.250996 5.322138 5.296573 44 H 9.593280 8.244812 10.320326 9.074349 10.085613 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159063 48 H 3.873946 2.147884 3.409572 1.084840 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382062 3.255958 0.000000 34 H 10.009096 2.600695 1.779371 0.000000 35 H 8.253030 3.058783 4.262094 4.741863 0.000000 36 H 9.983786 2.497252 4.715036 4.522363 1.776205 37 H 9.032171 2.474152 4.856141 4.871244 1.774242 38 H 8.734656 4.031690 2.595469 3.460912 3.485379 39 H 10.537658 4.316169 4.524803 4.583232 3.536804 40 H 13.947552 4.492458 6.144169 4.647960 6.436769 41 H 13.010811 5.802729 6.595948 6.117769 5.550455 42 H 11.854768 4.892619 3.584327 2.543417 6.828025 43 H 6.630575 5.142605 4.653952 5.377105 5.922957 44 H 11.073406 6.955246 4.764855 5.186555 7.110682 45 H 4.579426 6.841239 5.857430 7.034975 6.727642 46 H 4.595302 5.568493 4.590285 6.085066 3.764327 47 H 2.674648 8.952502 7.679074 9.101252 8.210254 48 H 2.674653 8.044133 6.782681 8.410951 6.042507 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982826 4.816679 0.000000 39 H 3.161978 4.703490 2.407626 0.000000 40 H 4.931718 6.133619 6.047651 4.950171 0.000000 41 H 4.514283 6.281912 4.762544 2.499037 4.299194 42 H 6.394127 7.165872 4.506812 5.344462 4.652668 43 H 6.815842 5.598882 6.651061 8.332541 9.348736 44 H 7.244161 8.325834 3.662559 4.640792 7.107319 45 H 8.026582 6.781344 7.418285 9.290096 11.169094 46 H 5.484918 4.852631 4.466971 6.038901 9.507914 47 H 9.749740 8.557241 8.798540 10.735893 13.276554 48 H 7.810195 7.145036 6.522554 8.103644 11.935243 41 42 43 44 45 41 H 0.000000 42 H 6.217626 0.000000 43 H 10.473555 7.597267 0.000000 44 H 5.767598 4.166306 9.282401 0.000000 45 H 11.639649 9.144744 2.246476 10.012157 0.000000 46 H 8.494097 8.085870 4.795919 7.557756 4.296970 47 H 13.190943 11.066775 4.697747 11.212756 2.451857 48 H 10.535574 10.230559 6.345084 9.101941 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760243 0.0623320 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4202877878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2456 876. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3514 230. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 4 cycles NFock= 4 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 0.000000420 -0.000002989 -0.000002045 2 9 0.000000373 -0.000002180 -0.000000853 3 9 -0.000000344 0.000001132 -0.000000252 4 8 -0.000000001 0.000001447 0.000000450 5 7 -0.000000197 -0.000000844 0.000002776 6 7 0.000000107 -0.000000232 -0.000001169 7 7 -0.000000189 0.000000200 0.000003389 8 7 -0.000000190 -0.000001250 0.000004689 9 7 -0.000000391 0.000002453 0.000000048 10 6 -0.000000117 -0.000000145 0.000000228 11 6 0.000000114 -0.000000202 -0.000001572 12 6 0.000000077 -0.000001396 0.000001060 13 6 -0.000000142 0.000000296 0.000000022 14 6 -0.000000014 0.000001007 -0.000002618 15 6 0.000000254 -0.000000896 -0.000001444 16 6 0.000000340 -0.000000820 -0.000000227 17 6 -0.000000170 0.000001782 0.000000371 18 6 0.000000272 -0.000001064 -0.000001413 19 6 -0.000000101 -0.000000547 -0.000000612 20 6 -0.000000354 0.000002043 0.000000211 21 6 0.000000161 -0.000001873 0.000003545 22 6 0.000000350 -0.000002472 -0.000001666 23 6 0.000000192 0.000000912 0.000000041 24 6 0.000000045 -0.000000339 -0.000001137 25 6 -0.000000261 0.000000205 0.000004917 26 6 0.000000258 -0.000001107 -0.000001250 27 6 -0.000000086 0.000001254 -0.000000641 28 6 0.000000021 -0.000000449 -0.000001001 29 6 -0.000000156 0.000001981 -0.000000340 30 6 -0.000000081 0.000001137 -0.000000466 31 6 -0.000000132 0.000001897 -0.000000382 32 1 0.000000250 -0.000001322 -0.000001950 33 1 0.000000083 -0.000001377 0.000001338 34 1 0.000000190 -0.000002389 0.000000864 35 1 -0.000000110 0.000001914 -0.000002243 36 1 -0.000000042 0.000001421 -0.000002699 37 1 0.000000150 0.000000659 -0.000003811 38 1 -0.000000241 0.000001462 0.000001656 39 1 -0.000000389 0.000002644 0.000000609 40 1 0.000000272 -0.000001480 -0.000000711 41 1 -0.000000399 0.000003197 0.000000507 42 1 0.000000135 -0.000002852 0.000003186 43 1 0.000000498 -0.000003458 -0.000001839 44 1 -0.000000468 0.000001003 0.000005638 45 1 0.000000424 -0.000002351 -0.000001455 46 1 -0.000000207 0.000001887 -0.000000634 47 1 0.000000189 -0.000001079 -0.000000979 48 1 -0.000000394 0.000003177 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005638 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 0.000000380 RMS 0.000000066 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 2.59D-11 DEPred=-5.66D-12 R=-4.58D+00 Trust test=-4.58D+00 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-4.97681429D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16462 0.83538 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 0.00000 -0.00000 3.30140 R2 3.23241 0.00000 0.00000 -0.00000 0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 -0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 -0.00000 0.00000 2.65393 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 0.00000 -0.00000 0.00000 2.55028 R8 2.73656 -0.00000 0.00000 0.00000 0.00000 2.73656 R9 2.53381 -0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 -0.00000 0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 0.00000 0.00000 2.50119 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 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 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 0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 R30 2.62893 0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 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2.64785 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69913 0.00000 0.00000 0.00000 0.00000 2.69913 A1 1.56373 0.00000 0.00000 -0.00000 0.00000 1.56373 A2 1.86931 0.00000 0.00000 -0.00000 0.00000 1.86931 A3 2.09774 -0.00000 -0.00000 0.00000 -0.00000 2.09774 A4 1.91096 0.00000 0.00000 0.00000 0.00000 1.91096 A5 2.27378 0.00000 0.00000 -0.00000 0.00000 2.27378 A6 1.95565 0.00000 0.00000 -0.00000 0.00000 1.95565 A7 1.79351 -0.00000 -0.00000 0.00000 -0.00000 1.79351 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 1.90864 -0.00000 -0.00000 -0.00000 -0.00000 1.90864 A14 1.92468 -0.00000 -0.00000 0.00000 -0.00000 1.92468 A15 1.94170 -0.00000 -0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A17 1.85529 0.00000 0.00000 -0.00000 0.00000 1.85529 A18 1.92038 0.00000 0.00000 -0.00000 0.00000 1.92038 A19 1.90047 -0.00000 -0.00000 0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 -0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 -0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89321 0.00000 -0.00000 0.00000 0.00000 1.89321 A23 1.87753 0.00000 -0.00000 0.00000 0.00000 1.87753 A24 1.89622 0.00000 0.00000 -0.00000 0.00000 1.89622 A25 1.94583 0.00000 0.00000 0.00000 0.00000 1.94583 A26 1.90580 -0.00000 0.00000 -0.00000 0.00000 1.90580 A27 2.14683 -0.00000 -0.00000 0.00000 -0.00000 2.14683 A28 2.10647 0.00000 0.00000 -0.00000 0.00000 2.10647 A29 2.02988 0.00000 0.00000 -0.00000 0.00000 2.02988 A30 1.92527 -0.00000 -0.00000 -0.00000 -0.00000 1.92527 A31 1.93063 -0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 0.00000 0.00000 -0.00000 0.00000 1.92005 A33 1.89954 -0.00000 -0.00000 -0.00000 -0.00000 1.89954 A34 1.89642 -0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89118 -0.00000 -0.00000 0.00000 -0.00000 1.89118 A36 1.98258 0.00000 -0.00000 -0.00000 -0.00000 1.98258 A37 2.10891 -0.00000 -0.00000 -0.00000 -0.00000 2.10891 A38 2.19141 0.00000 0.00000 0.00000 0.00000 2.19141 A39 2.08243 -0.00000 -0.00000 0.00000 -0.00000 2.08243 A40 2.04281 0.00000 0.00000 -0.00000 0.00000 2.04281 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 2.05652 0.00000 0.00000 -0.00000 0.00000 2.05652 A44 2.09267 -0.00000 -0.00000 0.00000 0.00000 2.09267 A45 2.00047 -0.00000 -0.00000 0.00000 -0.00000 2.00047 A46 2.07748 -0.00000 -0.00000 -0.00000 -0.00000 2.07748 A47 2.20524 0.00000 0.00000 0.00000 0.00000 2.20524 A48 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 A49 2.11054 -0.00000 -0.00000 0.00000 -0.00000 2.11054 A50 2.12402 0.00000 0.00000 -0.00000 0.00000 2.12402 A51 2.06654 -0.00000 -0.00000 0.00000 -0.00000 2.06654 A52 2.12154 -0.00000 -0.00000 -0.00000 -0.00000 2.12154 A53 2.09510 0.00000 0.00000 -0.00000 0.00000 2.09510 A54 1.92684 -0.00000 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2.11038 A73 2.07364 0.00000 -0.00000 -0.00000 -0.00000 2.07364 A74 2.09917 -0.00000 0.00000 0.00000 0.00000 2.09917 A75 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A76 2.09886 -0.00000 -0.00000 0.00000 -0.00000 2.09886 A77 2.09329 0.00000 0.00000 -0.00000 0.00000 2.09329 A78 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A79 2.10002 -0.00000 -0.00000 0.00000 -0.00000 2.10002 A80 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A81 2.09270 -0.00000 -0.00000 0.00000 -0.00000 2.09270 A82 2.09460 0.00000 0.00000 -0.00000 0.00000 2.09460 A83 2.09588 -0.00000 -0.00000 0.00000 -0.00000 2.09588 A84 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14152 A85 3.14162 -0.00000 -0.00000 -0.00000 -0.00000 3.14162 D1 0.00703 0.00000 0.00000 -0.00000 0.00000 0.00703 D2 3.12439 -0.00000 -0.00000 -0.00000 -0.00000 3.12438 D3 -0.00388 -0.00000 -0.00000 0.00000 -0.00000 -0.00388 D4 3.14062 -0.00000 -0.00001 0.00000 -0.00001 3.14061 D5 -2.81044 -0.00000 0.00000 -0.00000 0.00000 -2.81044 D6 -0.73040 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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 0.00033 0.00000 0.00000 -0.00000 0.00000 0.00033 D86 3.13869 0.00000 0.00001 -0.00000 0.00001 3.13870 D87 -3.14024 -0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D88 -0.00188 -0.00000 0.00000 -0.00000 0.00000 -0.00188 D89 -3.11794 0.00000 0.00007 -0.00000 0.00007 -3.11787 D90 0.02391 0.00000 0.00007 -0.00000 0.00007 0.02398 D91 0.02259 0.00000 0.00007 -0.00000 0.00007 0.02266 D92 -3.11875 0.00000 0.00008 -0.00000 0.00007 -3.11867 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 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 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 3.13805 -0.00000 0.00000 -0.00000 0.00000 3.13805 D101 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D102 0.00214 0.00000 0.00001 0.00000 0.00001 0.00215 D103 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.13971 0.00000 0.00001 -0.00000 0.00001 -3.13970 D105 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D106 0.00075 -0.00000 -0.00000 -0.00000 -0.00000 0.00075 D107 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D108 -3.14059 0.00000 -0.00000 0.00000 -0.00000 -3.14059 D109 -0.00038 0.00000 -0.00000 0.00000 -0.00000 -0.00038 D110 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D111 3.13964 0.00000 -0.00001 0.00000 -0.00001 3.13963 D112 -0.00112 -0.00000 -0.00000 0.00000 -0.00000 -0.00113 D113 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D114 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D115 3.14041 -0.00000 -0.00000 -0.00000 -0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D117 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14097 -0.00000 -0.00000 0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D122 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 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 0.000344 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.134340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701768 2.561317 2 9 0 -3.564249 -1.135660 1.728423 3 9 0 -6.998800 -1.092807 -1.443565 4 8 0 -0.864750 0.296281 -1.249956 5 7 0 -2.135522 2.031954 0.742242 6 7 0 1.550925 -1.020042 0.227143 7 7 0 -1.833464 2.739981 -0.366248 8 7 0 -3.515253 3.729881 0.759063 9 7 0 8.659195 0.911960 -1.677959 10 6 0 -1.554881 -0.207053 -0.135184 11 6 0 -0.884128 -1.560260 0.255159 12 6 0 -1.433973 0.798781 1.032367 13 6 0 -3.029925 -0.450650 -0.476127 14 6 0 -0.801606 -2.504704 -0.945165 15 6 0 0.479666 -1.381922 0.865320 16 6 0 -3.962320 -0.898760 0.460004 17 6 0 -3.507815 -0.232452 -1.769784 18 6 0 2.650897 -0.965756 1.052944 19 6 0 -5.297008 -1.122084 0.166931 20 6 0 -4.838941 -0.442696 -2.115110 21 6 0 -3.139758 2.632603 1.396894 22 6 0 2.402111 -1.304614 2.359957 23 6 0 -5.712463 -0.884501 -1.134380 24 6 0 3.947696 -0.566701 0.488188 25 6 0 -2.690740 3.745944 -0.313016 26 6 0 5.110919 -0.519171 1.271035 27 6 0 4.033285 -0.222381 -0.868543 28 6 0 6.322943 -0.139939 0.719960 29 6 0 5.240453 0.158375 -1.431429 30 6 0 6.394711 0.201810 -0.638260 31 6 0 7.643023 0.593309 -1.211447 32 1 0 -1.525465 -2.012165 1.018085 33 1 0 -0.376783 1.029778 1.186566 34 1 0 -1.850133 0.392415 1.954140 35 1 0 -0.146595 -2.087132 -1.711246 36 1 0 -1.792579 -2.665231 -1.377415 37 1 0 -0.401450 -3.472651 -0.632672 38 1 0 -1.066350 1.250172 -1.305898 39 1 0 -2.801647 0.105031 -2.520013 40 1 0 -5.984064 -1.468843 0.929528 41 1 0 -5.197499 -0.270194 -3.123574 42 1 0 -3.552467 2.246637 2.318689 43 1 0 3.084734 -1.344359 3.196728 44 1 0 -2.712109 4.513927 -1.074142 45 1 0 5.076425 -0.781565 2.323157 46 1 0 3.134887 -0.257840 -1.474222 47 1 0 7.216265 -0.107066 1.334353 48 1 0 5.295626 0.422948 -2.482065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430785 0.000000 3 F 8.744293 4.675412 0.000000 4 O 4.596440 4.267140 6.292346 0.000000 5 N 5.057592 3.612145 6.180078 2.931941 0.000000 6 N 2.560016 5.332186 8.711737 3.122502 4.813512 7 N 5.914136 4.733271 6.521624 2.773269 1.349552 8 N 7.137799 4.961405 6.343894 4.780265 2.187897 9 N 9.346088 12.853356 15.787553 9.553417 11.119248 10 C 3.849726 2.893596 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835002 12 C 3.655497 2.960511 6.377746 2.405311 1.448123 13 C 5.008344 2.369553 4.135248 2.417581 2.906493 14 C 3.917828 4.080998 6.375505 2.818226 5.020751 15 C 1.747025 4.142323 7.832113 3.016325 4.302198 16 C 5.222229 1.350359 3.589072 3.734572 3.464958 17 C 6.249093 3.613366 3.610208 2.745099 3.649794 18 C 2.535378 6.254053 9.968217 4.388150 5.656201 19 C 6.530109 2.332573 2.343213 4.864590 4.502659 20 C 7.395733 4.108258 2.353425 4.133856 4.647239 21 C 5.939470 3.806562 6.069522 4.199985 1.340835 22 C 1.710515 6.002069 10.143410 5.125107 5.860017 23 C 7.489786 3.587972 1.339272 4.990783 4.982161 24 C 3.975909 7.634868 11.128083 5.188981 6.619901 25 C 7.055634 5.362886 6.576552 4.014010 2.087965 26 C 4.698510 8.709064 12.423502 6.536741 7.700569 27 C 4.972799 8.080892 11.081299 4.940165 6.762458 28 C 6.072993 9.988244 13.529880 7.465507 8.732883 29 C 6.289769 9.443620 12.303045 6.109456 7.914553 30 C 6.761451 10.323317 13.480010 7.285799 8.832897 31 C 8.185782 11.714739 14.740416 8.513044 10.075046 32 H 2.767354 2.330125 6.071436 3.302950 4.099166 33 H 3.259172 3.891358 7.434653 2.590902 2.072425 34 H 3.393806 2.307413 6.345003 3.353574 2.058697 35 H 4.382717 4.941354 6.929145 2.531639 5.190598 36 H 4.786385 3.889040 5.438899 3.106069 5.164698 37 H 3.829458 4.586894 7.060187 3.847147 5.932797 38 H 5.193313 4.597695 6.379848 0.976566 2.439096 39 H 6.457762 4.491112 4.495514 2.324046 3.846956 40 H 6.933419 2.569971 2.608191 5.837224 5.205952 41 H 8.351462 5.192149 2.596884 4.754372 5.442437 42 H 5.845075 3.433436 6.097840 4.874724 2.130494 43 H 2.445364 6.812374 11.102848 6.169532 6.683941 44 H 7.990092 6.363831 7.067366 4.607839 3.129200 45 H 4.429052 8.668352 12.652909 7.016156 7.901098 46 H 4.904637 7.477026 10.168073 4.044062 6.158984 47 H 6.771537 10.836640 14.517458 8.493771 9.611551 48 H 7.113904 9.932514 12.430965 6.283659 8.258753 6 7 8 9 10 6 N 0.000000 7 N 5.093523 0.000000 8 N 6.964974 2.252696 0.000000 9 N 7.608518 10.731176 12.731729 0.000000 10 C 3.230830 2.969177 4.488004 10.390366 0.000000 11 C 2.494415 4.447411 5.929783 10.046086 1.559951 12 C 3.586938 2.425691 3.605241 10.451350 1.545800 13 C 4.669366 3.409357 4.386122 11.829481 1.533406 14 C 3.018763 5.376485 7.009873 10.085501 2.550037 15 C 1.298392 4.884405 6.488543 8.867630 2.553567 16 C 5.519493 4.295947 4.659788 12.928737 2.574581 17 C 5.495350 3.689001 4.700554 12.221057 2.546864 18 C 1.376529 5.987995 7.756080 6.861727 4.435747 19 C 6.848958 5.214975 5.202579 14.223803 3.864204 20 C 6.830071 4.713899 5.236737 13.572983 3.841964 21 C 6.059096 2.196953 1.323571 12.313839 3.594822 22 C 2.313956 6.459957 7.932477 7.769753 4.805013 23 C 7.391138 5.364096 5.450264 14.493698 4.329297 24 C 2.453197 6.714612 8.615660 5.392295 5.549441 25 C 6.402978 1.322769 1.352565 11.777757 4.116794 26 C 3.743546 7.843929 9.629506 4.830628 6.819659 27 C 2.828233 6.591406 8.674670 4.831245 5.636102 28 C 4.877459 8.717842 10.571998 3.509213 7.924386 29 C 4.213329 7.605235 9.706508 3.509482 6.927507 30 C 5.069921 8.615054 10.611652 2.590980 7.975980 31 C 6.464217 9.753275 11.757045 1.162659 9.295180 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972930 2.730924 4.162128 9.479888 2.159789 34 H 4.067524 3.300840 3.916569 11.131399 2.193584 35 H 2.788836 5.287303 7.161559 9.302558 2.828770 36 H 4.057126 5.499132 6.959138 11.051072 2.764467 37 H 3.250591 6.381101 7.969264 10.119917 3.498861 38 H 3.788697 1.921181 4.050943 9.738534 1.932031 39 H 5.268543 3.538227 4.939748 11.520030 2.709102 40 H 7.580952 6.051506 5.757675 15.062943 4.726879 41 H 7.571711 5.289682 5.822836 13.981962 4.712020 42 H 6.410177 3.226026 2.152633 12.918175 4.004052 43 H 3.358003 7.318832 8.674672 7.741329 5.824184 44 H 7.105746 2.102383 2.149514 11.943421 4.950604 45 H 4.108441 8.208578 9.829367 5.631448 7.095613 46 H 2.446330 5.907542 8.069315 5.650480 4.877451 47 H 5.844272 9.638221 11.411336 3.492060 8.893961 48 H 4.841984 7.789046 9.953507 3.492752 7.268713 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901735 3.066682 0.000000 15 C 1.504672 2.906094 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813616 4.486531 17 C 3.570322 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449739 5.905517 4.275579 2.218702 19 C 4.435459 4.400198 2.450309 4.832912 5.824537 20 C 4.744225 4.800175 2.441079 4.681957 6.168686 21 C 4.896073 2.530906 3.609254 6.110983 5.431318 22 C 3.910869 4.571904 6.187054 4.756874 2.436331 23 C 5.069544 5.082686 2.795985 5.174685 6.526001 24 C 4.938420 5.578803 7.044897 5.325996 3.582464 25 C 5.634046 3.474952 4.213437 6.560415 6.142879 26 C 6.168992 6.680537 8.326500 6.619051 4.728366 27 C 5.218580 5.877682 7.077784 5.347059 4.120561 28 C 7.360383 7.819754 9.434156 7.689211 5.975579 29 C 6.580941 7.143415 8.347614 6.620794 5.505693 30 C 7.542187 8.027183 9.448584 7.694568 6.305292 31 C 8.916340 9.352475 10.749064 8.998909 7.715451 32 H 1.094343 2.812471 2.633325 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149375 2.579340 34 H 2.762724 1.089948 2.829994 4.230683 3.124382 35 H 2.165248 4.184884 3.537964 1.091002 2.743760 36 H 2.170609 4.234977 2.692158 1.092994 3.440907 37 H 2.162975 4.699319 4.008227 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781443 3.745968 39 H 3.761869 3.869267 2.130343 3.645686 4.943534 40 H 5.145141 5.084882 3.426299 5.607616 6.464633 41 H 5.628968 5.707774 3.426356 5.390953 7.026907 42 H 5.086320 2.870353 3.919107 6.387113 5.615765 43 H 4.944826 5.449424 7.188715 5.797009 3.496176 44 H 6.481073 4.457951 5.010554 7.275152 6.979253 45 H 6.356978 6.822676 8.582447 6.942794 4.859620 46 H 4.565035 5.317323 6.248061 4.563362 3.713114 47 H 8.300169 8.702780 10.410585 8.673588 6.872191 48 H 7.043782 7.601315 8.608237 6.936096 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640083 6.814342 0.000000 19 C 1.384615 2.782718 7.998666 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744983 4.286240 6.826286 4.501579 4.967782 22 C 6.654361 7.289137 1.372954 8.007442 8.555815 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917033 7.797103 1.469654 9.266942 9.165017 25 C 4.877269 4.314792 7.252521 5.542624 5.040537 26 C 9.117320 9.143925 2.509723 10.483677 10.510544 27 C 8.133402 7.594770 2.481072 9.430591 8.962079 28 C 10.316493 10.141558 3.778462 11.674490 11.520284 29 C 9.454421 8.763528 3.760529 10.734636 10.120419 30 C 10.473085 9.976419 4.270776 11.793953 11.348630 31 C 11.819645 11.195304 5.699077 13.125811 12.557442 32 H 2.736675 3.856073 4.305599 3.967524 4.822787 33 H 4.135605 4.487382 3.628616 5.466149 5.742830 34 H 2.891524 4.123831 4.787071 4.167586 5.117537 35 H 4.548221 3.839410 4.089522 5.566474 4.988526 36 H 3.347283 3.002399 5.342222 4.128842 3.842418 37 H 4.527544 4.630488 4.294490 5.489174 5.574010 38 H 4.015341 2.893806 4.928733 5.069052 4.213439 39 H 3.351904 1.084164 6.606273 3.866821 2.148143 40 H 2.152417 3.866103 8.650485 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400447 1.084121 42 H 3.676440 4.781577 7.099528 4.361395 5.342855 43 H 7.572924 8.328522 2.219766 8.915306 9.581922 44 H 5.763143 4.862631 7.956963 6.323494 5.493190 45 H 9.229516 9.525905 2.744185 10.600631 10.868649 46 H 7.383925 6.649322 2.668701 8.633490 8.001677 47 H 11.240642 11.165002 4.653936 12.608534 12.543501 48 H 9.803685 8.856493 4.628107 11.027610 10.178086 21 22 23 24 25 21 C 0.000000 22 C 6.865966 0.000000 23 C 5.039462 8.844953 0.000000 24 C 7.829004 2.537099 9.800632 0.000000 25 C 2.089243 7.654414 5.589854 7.956738 0.000000 26 C 8.833074 3.023295 11.093470 1.402923 9.031407 27 C 8.045849 3.775602 9.771830 1.402355 7.827435 28 C 9.883721 4.406698 12.200162 2.424385 9.869834 29 C 9.184179 4.956927 11.006461 2.425259 8.776408 30 C 10.047721 5.215311 12.165930 2.801316 9.757668 31 C 11.279651 6.619985 13.437219 4.229636 10.841262 32 H 4.931867 4.210357 4.841041 5.685565 6.023747 33 H 3.201144 3.814247 6.125417 4.662359 3.870492 34 H 2.644258 4.596322 5.107550 6.056710 4.134341 35 H 6.394956 4.866511 5.723459 4.890035 6.515559 36 H 6.130149 5.780541 4.312256 6.390232 6.560702 37 H 6.992253 4.638552 5.929342 5.349388 7.579654 38 H 3.676305 5.656470 5.115917 5.626761 3.139002 39 H 4.673874 7.271885 3.372240 7.419848 4.259037 40 H 5.013020 8.508880 2.162160 9.982410 6.291574 41 H 5.752839 9.428320 2.144633 9.837039 5.505674 42 H 1.081205 6.933259 5.137440 8.216937 3.149026 43 H 7.602627 1.080619 9.816345 2.947142 8.460827 44 H 3.135009 8.473707 6.176469 8.520954 1.081465 45 H 8.945399 2.725231 11.329839 2.165019 9.368917 46 H 7.481252 4.041488 8.876023 2.146418 7.163562 47 H 10.712465 5.065774 13.185258 3.407462 10.756777 48 H 9.543825 5.899328 11.167080 3.408624 8.917910 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074133 7.515917 8.388942 33 H 5.702740 5.023950 6.817059 6.258321 7.061773 34 H 7.053641 6.554397 8.282860 7.860869 8.644901 35 H 6.244513 4.653906 7.180337 5.843020 7.012791 36 H 7.699230 6.337756 8.754301 7.578866 8.706204 37 H 6.537075 5.503341 7.625880 6.756732 7.725898 38 H 6.923136 5.325971 7.787052 6.401839 7.563877 39 H 8.796043 7.039236 9.685845 8.115617 9.387404 40 H 11.140788 10.253488 12.380321 11.584979 12.589007 41 H 11.208838 9.502359 12.145383 10.582905 11.865029 42 H 9.154317 8.590583 10.284717 9.784664 10.576918 43 H 2.914559 4.322616 4.251001 5.322139 5.296576 44 H 9.593315 8.244709 10.320341 9.074235 10.085559 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382020 3.255960 0.000000 34 H 10.009061 2.600695 1.779371 0.000000 35 H 8.253043 3.058782 4.262092 4.741862 0.000000 36 H 9.983798 2.497251 4.715036 4.522364 1.776205 37 H 9.032196 2.474152 4.856141 4.871244 1.774243 38 H 8.734620 4.031691 2.595468 3.460912 3.485378 39 H 10.537642 4.316167 4.524805 4.583232 3.536805 40 H 13.947536 4.492455 6.144166 4.647957 6.436771 41 H 13.010799 5.802727 6.595949 6.117769 5.550457 42 H 11.854719 4.892617 3.584329 2.543418 6.828023 43 H 6.630579 5.142604 4.653963 5.377110 5.922956 44 H 11.073340 6.955244 4.764856 5.186555 7.110678 45 H 4.579426 6.841238 5.857497 7.035026 6.727618 46 H 4.595302 5.568494 4.590161 6.084975 3.764387 47 H 2.674648 8.952501 7.679103 9.101274 8.210240 48 H 2.674653 8.044134 6.782574 8.410868 6.042551 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982826 4.816678 0.000000 39 H 3.161977 4.703490 2.407630 0.000000 40 H 4.931722 6.133621 6.047651 4.950171 0.000000 41 H 4.514283 6.281912 4.762547 2.499037 4.299195 42 H 6.394125 7.165870 4.506811 5.344459 4.652658 43 H 6.815839 5.598875 6.651070 8.332547 9.348732 44 H 7.244157 8.325832 3.662557 4.640789 7.107315 45 H 8.026559 6.781296 7.418334 9.290122 11.169108 46 H 5.484963 4.852720 4.466859 6.038856 9.507881 47 H 9.749726 8.557215 8.798564 10.735906 13.276559 48 H 7.810233 7.145111 6.522454 8.103600 11.935210 41 42 43 44 45 41 H 0.000000 42 H 6.217619 0.000000 43 H 10.473558 7.597278 0.000000 44 H 5.767594 4.166306 9.282415 0.000000 45 H 11.639669 9.144823 2.246485 10.012249 0.000000 46 H 8.494067 8.085745 4.795917 7.557591 4.296970 47 H 13.190954 11.066816 4.697754 11.212806 2.451857 48 H 10.535542 10.230436 6.345085 9.101767 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760238 0.0623323 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4213102961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2417 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1628 992. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000451 -0.000002888 -0.000001924 2 9 0.000000327 -0.000002234 -0.000000672 3 9 -0.000000129 0.000001159 -0.000000188 4 8 -0.000000193 0.000001360 0.000000581 5 7 -0.000000126 -0.000001004 0.000002818 6 7 0.000000058 -0.000000183 -0.000001264 7 7 -0.000000199 0.000000293 0.000003436 8 7 -0.000000147 -0.000001213 0.000004935 9 7 -0.000000300 0.000002462 -0.000000027 10 6 -0.000000024 0.000000030 0.000000069 11 6 0.000000147 -0.000000377 -0.000001574 12 6 0.000000103 -0.000001356 0.000001194 13 6 -0.000000034 0.000000314 0.000000047 14 6 0.000000037 0.000001024 -0.000002638 15 6 0.000000218 -0.000000976 -0.000001558 16 6 0.000000128 -0.000000785 -0.000000466 17 6 -0.000000214 0.000001764 0.000000343 18 6 0.000000212 -0.000001031 -0.000001378 19 6 0.000000085 -0.000000570 -0.000000452 20 6 -0.000000249 0.000002074 0.000000248 21 6 0.000000001 -0.000001774 0.000003506 22 6 0.000000408 -0.000002563 -0.000001685 23 6 -0.000000126 0.000000875 -0.000000089 24 6 0.000000113 -0.000000300 -0.000001106 25 6 -0.000000293 0.000000184 0.000004702 26 6 0.000000186 -0.000001127 -0.000001173 27 6 -0.000000099 0.000001224 -0.000000669 28 6 0.000000113 -0.000000398 -0.000000937 29 6 -0.000000204 0.000001950 -0.000000421 30 6 -0.000000121 0.000001134 -0.000000541 31 6 -0.000000198 0.000001882 -0.000000267 32 1 0.000000266 -0.000001290 -0.000001970 33 1 0.000000096 -0.000001395 0.000001333 34 1 0.000000235 -0.000002365 0.000000802 35 1 -0.000000109 0.000001914 -0.000002241 36 1 -0.000000012 0.000001429 -0.000002690 37 1 0.000000144 0.000000670 -0.000003800 38 1 -0.000000261 0.000001387 0.000001679 39 1 -0.000000358 0.000002667 0.000000609 40 1 0.000000227 -0.000001481 -0.000000754 41 1 -0.000000414 0.000003195 0.000000505 42 1 0.000000188 -0.000002890 0.000003109 43 1 0.000000535 -0.000003462 -0.000001843 44 1 -0.000000455 0.000001033 0.000005622 45 1 0.000000346 -0.000002327 -0.000001473 46 1 -0.000000185 0.000001864 -0.000000620 47 1 0.000000193 -0.000001051 -0.000000997 48 1 -0.000000366 0.000003153 -0.000000119 ------------------------------------------------------------------- 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 0.000000092 RMS 0.000000020 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -2.86D-11 DEPred=-4.13D-11 R= 6.93D-01 Trust test= 6.93D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-7.43631267D-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: 0.68064 0.31936 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 0.00000 -0.00000 0.00000 3.30140 R2 3.23241 0.00000 -0.00000 0.00000 -0.00000 3.23241 R3 2.55181 0.00000 0.00000 -0.00000 0.00000 2.55181 R4 2.53086 0.00000 -0.00000 0.00000 -0.00000 2.53086 R5 2.65393 -0.00000 -0.00000 0.00000 -0.00000 2.65393 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55028 0.00000 -0.00000 0.00000 0.00000 2.55028 R8 2.73656 0.00000 -0.00000 0.00000 0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 0.00000 0.00000 0.00000 0.00000 2.60126 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50119 -0.00000 -0.00000 -0.00000 -0.00000 2.50119 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 2.06801 0.00000 -0.00000 0.00000 0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 -0.00000 0.00000 -0.00000 2.61654 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 2.62016 -0.00000 0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 0.00000 0.00000 0.00000 0.00000 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 2.04207 0.00000 -0.00000 0.00000 -0.00000 2.04207 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65007 -0.00000 -0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 0.00000 0.00000 -0.00000 0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 -0.00000 -0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69913 0.00000 -0.00000 -0.00000 -0.00000 2.69913 A1 1.56373 -0.00000 -0.00000 -0.00000 -0.00000 1.56373 A2 1.86931 0.00000 -0.00000 -0.00000 -0.00000 1.86931 A3 2.09774 0.00000 0.00000 -0.00000 0.00000 2.09774 A4 1.91096 0.00000 -0.00000 0.00000 -0.00000 1.91096 A5 2.27378 -0.00000 -0.00000 0.00000 -0.00000 2.27378 A6 1.95565 -0.00000 -0.00000 0.00000 -0.00000 1.95565 A7 1.79351 -0.00000 0.00000 -0.00000 -0.00000 1.79351 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 1.90864 0.00000 0.00000 -0.00000 0.00000 1.90864 A14 1.92468 0.00000 0.00000 -0.00000 -0.00000 1.92468 A15 1.94170 0.00000 0.00000 0.00000 0.00000 1.94170 A16 1.96967 -0.00000 -0.00000 0.00000 -0.00000 1.96967 A17 1.85529 -0.00000 -0.00000 0.00000 -0.00000 1.85529 A18 1.92038 0.00000 -0.00000 0.00000 0.00000 1.92038 A19 1.90047 -0.00000 0.00000 -0.00000 0.00000 1.90047 A20 1.87278 0.00000 0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89321 -0.00000 -0.00000 -0.00000 -0.00000 1.89321 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89622 -0.00000 -0.00000 0.00000 0.00000 1.89622 A25 1.94583 -0.00000 -0.00000 0.00000 0.00000 1.94583 A26 1.90580 0.00000 -0.00000 0.00000 0.00000 1.90580 A27 2.14683 -0.00000 0.00000 -0.00000 -0.00000 2.14683 A28 2.10647 0.00000 -0.00000 0.00000 0.00000 2.10647 A29 2.02988 -0.00000 -0.00000 0.00000 -0.00000 2.02988 A30 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92005 0.00000 -0.00000 0.00000 0.00000 1.92005 A33 1.89954 -0.00000 0.00000 -0.00000 -0.00000 1.89954 A34 1.89642 -0.00000 -0.00000 -0.00000 -0.00000 1.89642 A35 1.89118 -0.00000 0.00000 -0.00000 0.00000 1.89118 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0.00000 0.00000 1.92684 A55 2.14389 -0.00000 -0.00000 0.00000 -0.00000 2.14389 A56 2.21243 -0.00000 0.00000 -0.00000 0.00000 2.21243 A57 1.92232 -0.00000 0.00000 -0.00000 0.00000 1.92232 A58 2.10624 0.00000 -0.00000 -0.00000 -0.00000 2.10624 A59 2.25462 -0.00000 0.00000 0.00000 0.00000 2.25462 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08481 0.00000 0.00000 -0.00000 0.00000 2.08481 A62 2.12941 -0.00000 -0.00000 0.00000 -0.00000 2.12941 A63 2.12514 -0.00000 -0.00000 0.00000 -0.00000 2.12514 A64 2.08552 0.00000 0.00000 0.00000 0.00000 2.08553 A65 2.07252 0.00000 -0.00000 -0.00000 -0.00000 2.07252 A66 2.00197 -0.00000 -0.00000 0.00000 -0.00000 2.00197 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15824 0.00000 0.00000 -0.00000 0.00000 2.15824 A69 2.10955 -0.00000 0.00000 0.00000 0.00000 2.10955 A70 2.10203 -0.00000 -0.00000 0.00000 -0.00000 2.10203 A71 2.07160 0.00000 0.00000 -0.00000 0.00000 2.07160 A72 2.11038 -0.00000 0.00000 0.00000 0.00000 2.11038 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.327808D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750571 -1.701760 2.561314 2 9 0 -3.564249 -1.135667 1.728419 3 9 0 -6.998798 -1.092808 -1.443570 4 8 0 -0.864751 0.296289 -1.249953 5 7 0 -2.135528 2.031953 0.742251 6 7 0 1.550927 -1.020041 0.227140 7 7 0 -1.833471 2.739985 -0.366236 8 7 0 -3.515263 3.729876 0.759078 9 7 0 8.659204 0.911939 -1.677962 10 6 0 -1.554882 -0.207050 -0.135183 11 6 0 -0.884127 -1.560257 0.255156 12 6 0 -1.433977 0.798780 1.032372 13 6 0 -3.029925 -0.450647 -0.476128 14 6 0 -0.801604 -2.504697 -0.945172 15 6 0 0.479667 -1.381918 0.865317 16 6 0 -3.962320 -0.898763 0.460001 17 6 0 -3.507815 -0.232446 -1.769784 18 6 0 2.650898 -0.965752 1.052942 19 6 0 -5.297008 -1.122088 0.166926 20 6 0 -4.838940 -0.442691 -2.115112 21 6 0 -3.139766 2.632597 1.396904 22 6 0 2.402111 -1.304607 2.359955 23 6 0 -5.712462 -0.884501 -1.134384 24 6 0 3.947698 -0.566700 0.488186 25 6 0 -2.690750 3.745946 -0.313000 26 6 0 5.110915 -0.519145 1.271040 27 6 0 4.033295 -0.222411 -0.868553 28 6 0 6.322941 -0.139918 0.719965 29 6 0 5.240464 0.158339 -1.431438 30 6 0 6.394716 0.201800 -0.638262 31 6 0 7.643031 0.593294 -1.211450 32 1 0 -1.525463 -2.012166 1.018080 33 1 0 -0.376787 1.029779 1.186572 34 1 0 -1.850135 0.392410 1.954143 35 1 0 -0.146593 -2.087122 -1.711252 36 1 0 -1.792576 -2.665224 -1.377422 37 1 0 -0.401445 -3.472645 -0.632682 38 1 0 -1.066353 1.250181 -1.305892 39 1 0 -2.801647 0.105041 -2.520012 40 1 0 -5.984063 -1.468851 0.929521 41 1 0 -5.197498 -0.270186 -3.123575 42 1 0 -3.552474 2.246626 2.318698 43 1 0 3.084733 -1.344353 3.196726 44 1 0 -2.712120 4.513931 -1.074124 45 1 0 5.076414 -0.781512 2.323169 46 1 0 3.134901 -0.257890 -1.474238 47 1 0 7.216258 -0.107024 1.334363 48 1 0 5.295643 0.422888 -2.482080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430783 0.000000 3 F 8.744292 4.675413 0.000000 4 O 4.596436 4.267140 6.292346 0.000000 5 N 5.057586 3.612145 6.180077 2.931941 0.000000 6 N 2.560016 5.332188 8.711737 3.122504 4.813518 7 N 5.914129 4.733271 6.521623 2.773269 1.349552 8 N 7.137791 4.961404 6.343892 4.780265 2.187897 9 N 9.346088 12.853362 15.787558 9.553425 11.119266 10 C 3.849723 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835002 12 C 3.655491 2.960511 6.377745 2.405311 1.448123 13 C 5.008342 2.369553 4.135248 2.417581 2.906492 14 C 3.917831 4.080997 6.375504 2.818227 5.020751 15 C 1.747025 4.142323 7.832113 3.016324 4.302198 16 C 5.222227 1.350359 3.589072 3.734571 3.464958 17 C 6.249092 3.613366 3.610208 2.745100 3.649794 18 C 2.535378 6.254054 9.968217 4.388150 5.656204 19 C 6.530109 2.332573 2.343213 4.864590 4.502658 20 C 7.395732 4.108258 2.353425 4.133857 4.647238 21 C 5.939463 3.806561 6.069520 4.199986 1.340835 22 C 1.710515 6.002069 10.143410 5.125105 5.860015 23 C 7.489785 3.587972 1.339272 4.990784 4.982160 24 C 3.975909 7.634871 11.128084 5.188983 6.619909 25 C 7.055627 5.362885 6.576550 4.014011 2.087965 26 C 4.698509 8.709062 12.423500 6.536736 7.700561 27 C 4.972800 8.080901 11.081305 4.940179 6.762486 28 C 6.072992 9.988244 13.529879 7.465505 8.732881 29 C 6.289769 9.443629 12.303051 6.109470 7.914582 30 C 6.761451 10.323322 13.480013 7.285805 8.832912 31 C 8.185782 11.714744 14.740420 8.513051 10.075063 32 H 2.767355 2.330125 6.071437 3.302950 4.099166 33 H 3.259165 3.891358 7.434653 2.590901 2.072425 34 H 3.393800 2.307413 6.345003 3.353573 2.058697 35 H 4.382719 4.941353 6.929144 2.531639 5.190599 36 H 4.786387 3.889038 5.438898 3.106070 5.164698 37 H 3.829463 4.586893 7.060186 3.847147 5.932797 38 H 5.193308 4.597694 6.379848 0.976566 2.439096 39 H 6.457760 4.491111 4.495514 2.324047 3.846956 40 H 6.933418 2.569971 2.608191 5.837224 5.205951 41 H 8.351461 5.192148 2.596884 4.754372 5.442437 42 H 5.845067 3.433435 6.097838 4.874724 2.130494 43 H 2.445364 6.812374 11.102848 6.169529 6.683937 44 H 7.990085 6.363830 7.067364 4.607840 3.129200 45 H 4.429051 8.668345 12.652904 7.016145 7.901075 46 H 4.904638 7.477039 10.168082 4.044087 6.159028 47 H 6.771536 10.836637 14.517455 8.493766 9.611541 48 H 7.113905 9.932526 12.430974 6.283679 8.258795 6 7 8 9 10 6 N 0.000000 7 N 5.093529 0.000000 8 N 6.964980 2.252696 0.000000 9 N 7.608519 10.731197 12.731754 0.000000 10 C 3.230833 2.969178 4.488004 10.390373 0.000000 11 C 2.494415 4.447411 5.929783 10.046087 1.559951 12 C 3.586942 2.425691 3.605241 10.451364 1.545800 13 C 4.669368 3.409357 4.386122 11.829487 1.533406 14 C 3.018761 5.376486 7.009872 10.085497 2.550037 15 C 1.298392 4.884406 6.488543 8.867630 2.553567 16 C 5.519495 4.295946 4.659786 12.928742 2.574581 17 C 5.495351 3.689000 4.700553 12.221063 2.546864 18 C 1.376529 5.987998 7.756083 6.861727 4.435747 19 C 6.848959 5.214974 5.202577 14.223808 3.864203 20 C 6.830072 4.713898 5.236736 13.572988 3.841964 21 C 6.059101 2.196953 1.323571 12.313860 3.594822 22 C 2.313956 6.459954 7.932474 7.769753 4.805012 23 C 7.391139 5.364096 5.450262 14.493703 4.329297 24 C 2.453197 6.714620 8.615668 5.392295 5.549444 25 C 6.402984 1.322769 1.352565 11.777782 4.116794 26 C 3.743546 7.843921 9.629497 4.830628 6.819656 27 C 2.828234 6.591438 8.674703 4.831245 5.636114 28 C 4.877460 8.717840 10.571996 3.509213 7.924385 29 C 4.213330 7.605269 9.706544 3.509482 6.927519 30 C 5.069922 8.615071 10.611671 2.590980 7.975986 31 C 6.464218 9.753294 11.757068 1.162659 9.295187 32 H 3.327772 4.959248 6.082551 10.933730 2.142270 33 H 2.972936 2.730924 4.162128 9.479903 2.159789 34 H 4.067528 3.300840 3.916568 11.131411 2.193584 35 H 2.788835 5.287304 7.161559 9.302555 2.828770 36 H 4.057125 5.499133 6.959137 11.051069 2.764467 37 H 3.250587 6.381102 7.969263 10.119909 3.498861 38 H 3.788700 1.921182 4.050944 9.738547 1.932031 39 H 5.268544 3.538227 4.939748 11.520036 2.709102 40 H 7.580953 6.051505 5.757672 15.062948 4.726879 41 H 7.571712 5.289681 5.822835 13.981967 4.712020 42 H 6.410181 3.226026 2.152633 12.918194 4.004052 43 H 3.358003 7.318829 8.674669 7.741328 5.824183 44 H 7.105751 2.102383 2.149514 11.943449 4.950604 45 H 4.108441 8.208553 9.829339 5.631448 7.095603 46 H 2.446331 5.907592 8.069365 5.650480 4.877471 47 H 5.844272 9.638210 11.411323 3.492060 8.893957 48 H 4.841985 7.789095 9.953559 3.492752 7.268730 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901735 3.066682 0.000000 15 C 1.504671 2.906095 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813615 4.486532 17 C 3.570322 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449741 5.905517 4.275579 2.218702 19 C 4.435459 4.400198 2.450309 4.832911 5.824537 20 C 4.744225 4.800175 2.441079 4.681956 6.168686 21 C 4.896073 2.530906 3.609254 6.110983 5.431318 22 C 3.910869 4.571902 6.187053 4.756876 2.436331 23 C 5.069545 5.082686 2.795985 5.174685 6.526001 24 C 4.938420 5.578808 7.044899 5.325994 3.582464 25 C 5.634047 3.474952 4.213437 6.560415 6.142880 26 C 6.168992 6.680531 8.326497 6.619055 4.728366 27 C 5.218581 5.877704 7.077793 5.347050 4.120562 28 C 7.360383 7.819752 9.434156 7.689213 5.975579 29 C 6.580942 7.143437 8.347624 6.620785 5.505694 30 C 7.542188 8.027193 9.448589 7.694565 6.305293 31 C 8.916341 9.352487 10.749069 8.998905 7.715452 32 H 1.094343 2.812471 2.633325 2.149632 2.107390 33 H 2.798789 1.093064 3.463434 4.149376 2.579341 34 H 2.762724 1.089948 2.829994 4.230683 3.124382 35 H 2.165248 4.184884 3.537963 1.091002 2.743760 36 H 2.170609 4.234977 2.692158 1.092994 3.440907 37 H 2.162975 4.699319 4.008227 1.093024 2.718731 38 H 3.220037 2.409644 2.727075 3.781444 3.745967 39 H 3.761869 3.869267 2.130343 3.645686 4.943533 40 H 5.145141 5.084881 3.426299 5.607614 6.464634 41 H 5.628968 5.707774 3.426356 5.390952 7.026907 42 H 5.086319 2.870352 3.919106 6.387112 5.615765 43 H 4.944826 5.449421 7.188714 5.797011 3.496176 44 H 6.481073 4.457951 5.010553 7.275152 6.979254 45 H 6.356978 6.822658 8.582439 6.942802 4.859619 46 H 4.565036 5.317357 6.248076 4.563345 3.713115 47 H 8.300169 8.702772 10.410582 8.673593 6.872191 48 H 7.043783 7.601345 8.608251 6.936083 6.136450 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640084 6.814342 0.000000 19 C 1.384615 2.782718 7.998667 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286240 6.826289 4.501577 4.967781 22 C 6.654361 7.289136 1.372954 8.007442 8.555814 23 C 2.367544 2.385241 8.645044 1.386527 1.385664 24 C 7.917035 7.797104 1.469654 9.266944 9.165018 25 C 4.877268 4.314791 7.252524 5.542622 5.040536 26 C 9.117317 9.143922 2.509723 10.483676 10.510541 27 C 8.133410 7.594778 2.481072 9.430598 8.962086 28 C 10.316492 10.141557 3.778462 11.674490 11.520283 29 C 9.454430 8.763537 3.760529 10.734644 10.120427 30 C 10.473090 9.976424 4.270776 11.793957 11.348634 31 C 11.819650 11.195309 5.699077 13.125816 12.557446 32 H 2.736675 3.856074 4.305599 3.967525 4.822787 33 H 4.135605 4.487381 3.628619 5.466149 5.742830 34 H 2.891524 4.123831 4.787073 4.167587 5.117537 35 H 4.548220 3.839409 4.089522 5.566472 4.988525 36 H 3.347282 3.002399 5.342222 4.128840 3.842418 37 H 4.527543 4.630488 4.294489 5.489173 5.574009 38 H 4.015340 2.893806 4.928733 5.069052 4.213438 39 H 3.351904 1.084164 6.606273 3.866821 2.148143 40 H 2.152417 3.866103 8.650485 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400447 1.084121 42 H 3.676438 4.781577 7.099531 4.361393 5.342854 43 H 7.572924 8.328520 2.219766 8.915306 9.581922 44 H 5.763141 4.862630 7.956966 6.323493 5.493189 45 H 9.229510 9.525897 2.744184 10.600625 10.868642 46 H 7.383938 6.649336 2.668701 8.633501 8.001688 47 H 11.240639 11.164999 4.653936 12.608532 12.543498 48 H 9.803697 8.856506 4.628107 11.027621 10.178097 21 22 23 24 25 21 C 0.000000 22 C 6.865963 0.000000 23 C 5.039461 8.844953 0.000000 24 C 7.829012 2.537098 9.800634 0.000000 25 C 2.089243 7.654411 5.589853 7.956746 0.000000 26 C 8.833065 3.023294 11.093468 1.402923 9.031398 27 C 8.045878 3.775602 9.771837 1.402355 7.827469 28 C 9.883719 4.406697 12.200161 2.424385 9.869832 29 C 9.184211 4.956927 11.006468 2.425259 8.776445 30 C 10.047737 5.215311 12.165934 2.801316 9.757687 31 C 11.279670 6.619985 13.437224 4.229636 10.841284 32 H 4.931866 4.210357 4.841042 5.685565 6.023746 33 H 3.201144 3.814244 6.125417 4.662366 3.870492 34 H 2.644258 4.596319 5.107550 6.056715 4.134341 35 H 6.394956 4.866513 5.723458 4.890034 6.515560 36 H 6.130148 5.780542 4.312255 6.390231 6.560702 37 H 6.992253 4.638555 5.929341 5.349384 7.579655 38 H 3.676305 5.656467 5.115917 5.626765 3.139003 39 H 4.673874 7.271883 3.372240 7.419849 4.259037 40 H 5.013019 8.508880 2.162160 9.982412 6.291573 41 H 5.752838 9.428319 2.144633 9.837040 5.505673 42 H 1.081205 6.933257 5.137438 8.216944 3.149026 43 H 7.602623 1.080619 9.816344 2.947142 8.460823 44 H 3.135009 8.473704 6.176468 8.520963 1.081465 45 H 8.945374 2.725230 11.329833 2.165019 9.368890 46 H 7.481298 4.041489 8.876033 2.146418 7.163615 47 H 10.712453 5.065773 13.185256 3.407462 10.756764 48 H 9.543870 5.899328 11.167091 3.408624 8.917964 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806953 6.136969 8.074133 7.515916 8.388942 33 H 5.702733 5.023976 6.817057 6.258346 7.061786 34 H 7.053636 6.554416 8.282859 7.860888 8.644910 35 H 6.244518 4.653896 7.180340 5.843011 7.012788 36 H 7.699233 6.337749 8.754303 7.578858 8.706201 37 H 6.537081 5.503324 7.625883 6.756716 7.725891 38 H 6.923130 5.325993 7.787049 6.401861 7.563887 39 H 8.796040 7.039245 9.685843 8.115626 9.387409 40 H 11.140786 10.253494 12.380321 11.584986 12.589011 41 H 11.208836 9.502365 12.145382 10.582912 11.865032 42 H 9.154309 8.590611 10.284715 9.784694 10.576933 43 H 2.914558 4.322616 4.251000 5.322139 5.296575 44 H 9.593306 8.244745 10.320339 9.074274 10.085580 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382034 3.255959 0.000000 34 H 10.009072 2.600695 1.779371 0.000000 35 H 8.253040 3.058782 4.262093 4.741862 0.000000 36 H 9.983795 2.497251 4.715037 4.522363 1.776205 37 H 9.032188 2.474152 4.856141 4.871244 1.774242 38 H 8.734631 4.031691 2.595468 3.460912 3.485379 39 H 10.537648 4.316168 4.524804 4.583233 3.536804 40 H 13.947541 4.492455 6.144166 4.647957 6.436770 41 H 13.010803 5.802727 6.595949 6.117769 5.550456 42 H 11.854736 4.892616 3.584329 2.543418 6.828022 43 H 6.630578 5.142604 4.653960 5.377108 5.922957 44 H 11.073365 6.955244 4.764856 5.186555 7.110680 45 H 4.579426 6.841238 5.857476 7.035010 6.727627 46 H 4.595302 5.568494 4.590201 6.085004 3.764368 47 H 2.674648 8.952501 7.679094 9.101266 8.210245 48 H 2.674653 8.044134 6.782609 8.410895 6.042537 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982827 4.816679 0.000000 39 H 3.161978 4.703490 2.407629 0.000000 40 H 4.931720 6.133620 6.047651 4.950171 0.000000 41 H 4.514283 6.281912 4.762546 2.499037 4.299195 42 H 6.394123 7.165869 4.506811 5.344459 4.652656 43 H 6.815840 5.598878 6.651067 8.332545 9.348732 44 H 7.244158 8.325833 3.662558 4.640789 7.107313 45 H 8.026566 6.781312 7.418318 9.290114 11.169102 46 H 5.484949 4.852691 4.466895 6.038871 9.507891 47 H 9.749731 8.557224 8.798556 10.735902 13.276556 48 H 7.810221 7.145087 6.522486 8.103615 11.935220 41 42 43 44 45 41 H 0.000000 42 H 6.217618 0.000000 43 H 10.473557 7.597275 0.000000 44 H 5.767593 4.166306 9.282412 0.000000 45 H 11.639663 9.144799 2.246482 10.012222 0.000000 46 H 8.494077 8.085787 4.795917 7.557647 4.296970 47 H 13.190951 11.066805 4.697752 11.212793 2.451857 48 H 10.535553 10.230477 6.345085 9.101826 4.958735 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760241 0.0623322 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4210955313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2057. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3514 230. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3062 372. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 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 0.000000465 -0.000002901 -0.000001939 2 9 0.000000303 -0.000002227 -0.000000715 3 9 -0.000000146 0.000001156 -0.000000190 4 8 -0.000000191 0.000001354 0.000000549 5 7 -0.000000026 -0.000000990 0.000002683 6 7 0.000000130 -0.000000163 -0.000001255 7 7 -0.000000271 0.000000256 0.000003513 8 7 -0.000000172 -0.000001082 0.000004828 9 7 -0.000000352 0.000002461 -0.000000004 10 6 -0.000000021 0.000000026 0.000000113 11 6 0.000000130 -0.000000359 -0.000001561 12 6 0.000000071 -0.000001279 0.000001215 13 6 -0.000000043 0.000000313 -0.000000001 14 6 0.000000031 0.000001007 -0.000002637 15 6 0.000000203 -0.000000978 -0.000001527 16 6 0.000000144 -0.000000814 -0.000000354 17 6 -0.000000228 0.000001761 0.000000320 18 6 0.000000219 -0.000001052 -0.000001353 19 6 0.000000073 -0.000000565 -0.000000460 20 6 -0.000000261 0.000002069 0.000000258 21 6 0.000000052 -0.000001865 0.000003538 22 6 0.000000407 -0.000002542 -0.000001734 23 6 -0.000000073 0.000000895 -0.000000112 24 6 0.000000097 -0.000000321 -0.000001065 25 6 -0.000000260 0.000000131 0.000004737 26 6 0.000000163 -0.000001143 -0.000001204 27 6 -0.000000145 0.000001227 -0.000000639 28 6 0.000000075 -0.000000471 -0.000000783 29 6 -0.000000323 0.000001975 -0.000000502 30 6 -0.000000187 0.000001110 -0.000000479 31 6 0.000000061 0.000001953 -0.000000390 32 1 0.000000265 -0.000001286 -0.000001977 33 1 0.000000084 -0.000001403 0.000001333 34 1 0.000000238 -0.000002376 0.000000812 35 1 -0.000000096 0.000001922 -0.000002256 36 1 -0.000000017 0.000001429 -0.000002690 37 1 0.000000145 0.000000670 -0.000003799 38 1 -0.000000260 0.000001401 0.000001671 39 1 -0.000000359 0.000002662 0.000000607 40 1 0.000000223 -0.000001479 -0.000000747 41 1 -0.000000410 0.000003192 0.000000509 42 1 0.000000148 -0.000002906 0.000003181 43 1 0.000000514 -0.000003461 -0.000001854 44 1 -0.000000458 0.000001026 0.000005627 45 1 0.000000380 -0.000002351 -0.000001493 46 1 -0.000000180 0.000001894 -0.000000615 47 1 0.000000214 -0.000001074 -0.000001007 48 1 -0.000000357 0.000003197 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005627 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 0.000000245 RMS 0.000000034 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 3.37D-11 DEPred=-6.33D-12 R=-5.32D+00 Trust test=-5.32D+00 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.47088810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34469 0.65531 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 0.00000 -0.00000 0.00000 3.23241 R3 2.55181 -0.00000 -0.00000 0.00000 0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65393 R6 1.84544 0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55028 -0.00000 -0.00000 0.00000 0.00000 2.55028 R8 2.73656 -0.00000 -0.00000 0.00000 0.00000 2.73656 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45361 0.00000 0.00000 -0.00000 0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50119 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.516807D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701767 2.561315 2 9 0 -3.564248 -1.135661 1.728422 3 9 0 -6.998800 -1.092807 -1.443565 4 8 0 -0.864751 0.296283 -1.249956 5 7 0 -2.135523 2.031954 0.742244 6 7 0 1.550926 -1.020042 0.227142 7 7 0 -1.833466 2.739982 -0.366245 8 7 0 -3.515255 3.729879 0.759069 9 7 0 8.659198 0.911954 -1.677958 10 6 0 -1.554881 -0.207053 -0.135184 11 6 0 -0.884128 -1.560260 0.255157 12 6 0 -1.433973 0.798780 1.032368 13 6 0 -3.029925 -0.450649 -0.476127 14 6 0 -0.801606 -2.504702 -0.945168 15 6 0 0.479666 -1.381921 0.865319 16 6 0 -3.962320 -0.898760 0.460003 17 6 0 -3.507815 -0.232451 -1.769784 18 6 0 2.650897 -0.965755 1.052943 19 6 0 -5.297008 -1.122084 0.166930 20 6 0 -4.838941 -0.442694 -2.115110 21 6 0 -3.139759 2.632602 1.396897 22 6 0 2.402111 -1.304613 2.359956 23 6 0 -5.712463 -0.884501 -1.134380 24 6 0 3.947697 -0.566701 0.488187 25 6 0 -2.690743 3.745945 -0.313011 26 6 0 5.110917 -0.519162 1.271037 27 6 0 4.033288 -0.222391 -0.868546 28 6 0 6.322942 -0.139931 0.719962 29 6 0 5.240457 0.158363 -1.431431 30 6 0 6.394712 0.201808 -0.638260 31 6 0 7.643026 0.593305 -1.211447 32 1 0 -1.525464 -2.012166 1.018082 33 1 0 -0.376783 1.029778 1.186567 34 1 0 -1.850132 0.392414 1.954141 35 1 0 -0.146594 -2.087129 -1.711249 36 1 0 -1.792578 -2.665229 -1.377418 37 1 0 -0.401449 -3.472650 -0.632676 38 1 0 -1.066352 1.250175 -1.305897 39 1 0 -2.801648 0.105033 -2.520013 40 1 0 -5.984064 -1.468844 0.929527 41 1 0 -5.197500 -0.270192 -3.123573 42 1 0 -3.552467 2.246634 2.318692 43 1 0 3.084733 -1.344359 3.196727 44 1 0 -2.712113 4.513928 -1.074137 45 1 0 5.076420 -0.781548 2.323161 46 1 0 3.134892 -0.257857 -1.474228 47 1 0 7.216262 -0.107051 1.334357 48 1 0 5.295632 0.422929 -2.482069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430784 0.000000 3 F 8.744292 4.675413 0.000000 4 O 4.596440 4.267140 6.292346 0.000000 5 N 5.057591 3.612144 6.180077 2.931941 0.000000 6 N 2.560016 5.332186 8.711737 3.122503 4.813513 7 N 5.914135 4.733270 6.521623 2.773269 1.349552 8 N 7.137796 4.961404 6.343893 4.780265 2.187897 9 N 9.346088 12.853357 15.787556 9.553420 11.119253 10 C 3.849725 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835002 12 C 3.655496 2.960511 6.377746 2.405311 1.448123 13 C 5.008343 2.369553 4.135248 2.417581 2.906493 14 C 3.917829 4.080999 6.375505 2.818226 5.020751 15 C 1.747025 4.142322 7.832113 3.016325 4.302198 16 C 5.222228 1.350359 3.589072 3.734572 3.464958 17 C 6.249093 3.613366 3.610208 2.745100 3.649795 18 C 2.535378 6.254052 9.968217 4.388151 5.656201 19 C 6.530109 2.332573 2.343213 4.864590 4.502658 20 C 7.395733 4.108258 2.353425 4.133856 4.647239 21 C 5.939468 3.806560 6.069522 4.199986 1.340835 22 C 1.710515 6.002068 10.143410 5.125107 5.860016 23 C 7.489785 3.587972 1.339272 4.990783 4.982160 24 C 3.975909 7.634868 11.128084 5.188982 6.619903 25 C 7.055633 5.362885 6.576551 4.014011 2.087965 26 C 4.698510 8.709062 12.423501 6.536739 7.700565 27 C 4.972800 8.080895 11.081301 4.940170 6.762466 28 C 6.072993 9.988243 13.529880 7.465507 8.732881 29 C 6.289769 9.443622 12.303048 6.109461 7.914562 30 C 6.761451 10.323318 13.480012 7.285801 8.832901 31 C 8.185782 11.714740 14.740418 8.513047 10.075050 32 H 2.767354 2.330125 6.071436 3.302950 4.099166 33 H 3.259171 3.891358 7.434653 2.590901 2.072425 34 H 3.393804 2.307413 6.345003 3.353573 2.058697 35 H 4.382717 4.941354 6.929145 2.531639 5.190599 36 H 4.786386 3.889040 5.438900 3.106069 5.164698 37 H 3.829459 4.586894 7.060187 3.847147 5.932797 38 H 5.193313 4.597694 6.379848 0.976566 2.439096 39 H 6.457761 4.491112 4.495514 2.324046 3.846956 40 H 6.933418 2.569971 2.608191 5.837224 5.205951 41 H 8.351461 5.192148 2.596884 4.754372 5.442438 42 H 5.845071 3.433435 6.097841 4.874725 2.130494 43 H 2.445364 6.812373 11.102848 6.169532 6.683939 44 H 7.990091 6.363829 7.067364 4.607840 3.129200 45 H 4.429051 8.668348 12.652907 7.016153 7.901089 46 H 4.904638 7.477030 10.168077 4.044071 6.158998 47 H 6.771537 10.836638 14.517457 8.493770 9.611546 48 H 7.113905 9.932518 12.430969 6.283666 8.258766 6 7 8 9 10 6 N 0.000000 7 N 5.093525 0.000000 8 N 6.964975 2.252696 0.000000 9 N 7.608519 10.731183 12.731736 0.000000 10 C 3.230831 2.969177 4.488005 10.390368 0.000000 11 C 2.494415 4.447411 5.929783 10.046086 1.559951 12 C 3.586938 2.425691 3.605241 10.451353 1.545800 13 C 4.669367 3.409357 4.386122 11.829483 1.533406 14 C 3.018763 5.376486 7.009873 10.085501 2.550037 15 C 1.298392 4.884406 6.488543 8.867630 2.553567 16 C 5.519493 4.295946 4.659787 12.928738 2.574581 17 C 5.495350 3.689001 4.700554 12.221060 2.546864 18 C 1.376529 5.987996 7.756080 6.861727 4.435747 19 C 6.848959 5.214974 5.202578 14.223805 3.864203 20 C 6.830071 4.713899 5.236738 13.572986 3.841964 21 C 6.059097 2.196953 1.323571 12.313844 3.594822 22 C 2.313956 6.459956 7.932476 7.769753 4.805013 23 C 7.391138 5.364095 5.450263 14.493701 4.329297 24 C 2.453197 6.714615 8.615662 5.392295 5.549442 25 C 6.402980 1.322769 1.352565 11.777765 4.116794 26 C 3.743546 7.843926 9.629502 4.830628 6.819658 27 C 2.828233 6.591416 8.674680 4.831245 5.636106 28 C 4.877459 8.717841 10.571995 3.509213 7.924385 29 C 4.213329 7.605246 9.706519 3.509482 6.927511 30 C 5.069922 8.615059 10.611657 2.590980 7.975982 31 C 6.464218 9.753281 11.757051 1.162659 9.295182 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972931 2.730925 4.162128 9.479891 2.159789 34 H 4.067524 3.300840 3.916568 11.131401 2.193584 35 H 2.788836 5.287304 7.161559 9.302558 2.828770 36 H 4.057126 5.499132 6.959138 11.051072 2.764467 37 H 3.250590 6.381102 7.969264 10.119915 3.498861 38 H 3.788698 1.921182 4.050944 9.738539 1.932031 39 H 5.268543 3.538227 4.939750 11.520033 2.709102 40 H 7.580952 6.051504 5.757673 15.062945 4.726879 41 H 7.571712 5.289682 5.822837 13.981965 4.712020 42 H 6.410177 3.226026 2.152633 12.918179 4.004052 43 H 3.358003 7.318832 8.674671 7.741328 5.824184 44 H 7.105748 2.102383 2.149514 11.943431 4.950604 45 H 4.108441 8.208569 9.829356 5.631448 7.095609 46 H 2.446331 5.907559 8.069331 5.650480 4.877457 47 H 5.844272 9.638217 11.411330 3.492060 8.893959 48 H 4.841984 7.789062 9.953523 3.492752 7.268719 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901735 3.066682 0.000000 15 C 1.504671 2.906094 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813616 4.486531 17 C 3.570322 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449739 5.905517 4.275579 2.218702 19 C 4.435459 4.400198 2.450309 4.832912 5.824537 20 C 4.744225 4.800175 2.441079 4.681957 6.168686 21 C 4.896073 2.530906 3.609255 6.110983 5.431317 22 C 3.910869 4.571903 6.187054 4.756875 2.436331 23 C 5.069544 5.082686 2.795985 5.174686 6.526001 24 C 4.938420 5.578803 7.044897 5.325996 3.582464 25 C 5.634047 3.474952 4.213437 6.560415 6.142879 26 C 6.168992 6.680533 8.326499 6.619052 4.728366 27 C 5.218581 5.877688 7.077787 5.347056 4.120561 28 C 7.360383 7.819752 9.434156 7.689212 5.975579 29 C 6.580941 7.143421 8.347617 6.620792 5.505694 30 C 7.542188 8.027185 9.448586 7.694568 6.305293 31 C 8.916340 9.352478 10.749066 8.998908 7.715452 32 H 1.094343 2.812471 2.633325 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149375 2.579340 34 H 2.762724 1.089948 2.829994 4.230683 3.124381 35 H 2.165248 4.184884 3.537964 1.091002 2.743760 36 H 2.170609 4.234977 2.692158 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781443 3.745968 39 H 3.761868 3.869268 2.130343 3.645685 4.943534 40 H 5.145141 5.084882 3.426299 5.607616 6.464633 41 H 5.628967 5.707774 3.426356 5.390953 7.026907 42 H 5.086320 2.870353 3.919107 6.387113 5.615764 43 H 4.944826 5.449423 7.188715 5.797010 3.496176 44 H 6.481073 4.457951 5.010553 7.275152 6.979254 45 H 6.356978 6.822669 8.582444 6.942797 4.859619 46 H 4.565035 5.317333 6.248067 4.563357 3.713115 47 H 8.300169 8.702775 10.410584 8.673590 6.872191 48 H 7.043783 7.601323 8.608242 6.936093 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640083 6.814343 0.000000 19 C 1.384615 2.782718 7.998666 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286241 6.826285 4.501578 4.967783 22 C 6.654360 7.289137 1.372954 8.007441 8.555814 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917034 7.797103 1.469654 9.266943 9.165017 25 C 4.877268 4.314792 7.252522 5.542623 5.040537 26 C 9.117318 9.143924 2.509723 10.483676 10.510543 27 C 8.133404 7.594773 2.481072 9.430593 8.962082 28 C 10.316492 10.141558 3.778462 11.674490 11.520284 29 C 9.454424 8.763532 3.760529 10.734639 10.120423 30 C 10.473087 9.976421 4.270776 11.793954 11.348632 31 C 11.819647 11.195306 5.699077 13.125813 12.557444 32 H 2.736675 3.856073 4.305599 3.967524 4.822786 33 H 4.135605 4.487382 3.628616 5.466149 5.742830 34 H 2.891524 4.123831 4.787070 4.167587 5.117537 35 H 4.548221 3.839410 4.089522 5.566474 4.988526 36 H 3.347284 3.002399 5.342223 4.128842 3.842418 37 H 4.527544 4.630488 4.294490 5.489174 5.574009 38 H 4.015340 2.893806 4.928733 5.069052 4.213438 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650484 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400447 1.084121 42 H 3.676440 4.781579 7.099527 4.361395 5.342856 43 H 7.572923 8.328521 2.219766 8.915305 9.581922 44 H 5.763141 4.862631 7.956964 6.323493 5.493189 45 H 9.229513 9.525902 2.744185 10.600628 10.868646 46 H 7.383930 6.649328 2.668701 8.633494 8.001682 47 H 11.240640 11.165001 4.653936 12.608533 12.543501 48 H 9.803689 8.856498 4.628107 11.027614 10.178091 21 22 23 24 25 21 C 0.000000 22 C 6.865964 0.000000 23 C 5.039462 8.844952 0.000000 24 C 7.829005 2.537099 9.800633 0.000000 25 C 2.089243 7.654414 5.589853 7.956740 0.000000 26 C 8.833069 3.023294 11.093469 1.402923 9.031403 27 C 8.045857 3.775602 9.771833 1.402355 7.827446 28 C 9.883719 4.406697 12.200162 2.424385 9.869833 29 C 9.184188 4.956927 11.006464 2.425259 8.776420 30 C 10.047724 5.215311 12.165931 2.801316 9.757674 31 C 11.279656 6.619985 13.437222 4.229637 10.841269 32 H 4.931867 4.210356 4.841041 5.685565 6.023747 33 H 3.201143 3.814246 6.125417 4.662360 3.870492 34 H 2.644258 4.596320 5.107550 6.056710 4.134341 35 H 6.394956 4.866512 5.723459 4.890035 6.515560 36 H 6.130149 5.780542 4.312256 6.390232 6.560702 37 H 6.992253 4.638553 5.929342 5.349387 7.579655 38 H 3.676306 5.656470 5.115917 5.626763 3.139003 39 H 4.673876 7.271885 3.372240 7.419848 4.259037 40 H 5.013019 8.508879 2.162160 9.982410 6.291573 41 H 5.752840 9.428319 2.144633 9.837040 5.505674 42 H 1.081205 6.933257 5.137441 8.216937 3.149026 43 H 7.602625 1.080619 9.816344 2.947142 8.460826 44 H 3.135009 8.473707 6.176468 8.520957 1.081465 45 H 8.945389 2.725231 11.329836 2.165019 9.368907 46 H 7.481267 4.041489 8.876027 2.146418 7.163580 47 H 10.712459 5.065773 13.185257 3.407462 10.756772 48 H 9.543838 5.899328 11.167085 3.408624 8.917928 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074133 7.515917 8.388942 33 H 5.702736 5.023957 6.817056 6.258327 7.061776 34 H 7.053638 6.554401 8.282858 7.860873 8.644902 35 H 6.244515 4.653903 7.180339 5.843018 7.012790 36 H 7.699231 6.337754 8.754302 7.578864 8.706204 37 H 6.537078 5.503336 7.625882 6.756728 7.725896 38 H 6.923134 5.325979 7.787051 6.401847 7.563880 39 H 8.796042 7.039240 9.685845 8.115621 9.387406 40 H 11.140786 10.253490 12.380320 11.584981 12.589008 41 H 11.208838 9.502362 12.145383 10.582908 11.865031 42 H 9.154312 8.590591 10.284714 9.784672 10.576921 43 H 2.914559 4.322616 4.251001 5.322139 5.296576 44 H 9.593312 8.244721 10.320341 9.074248 10.085566 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382023 3.255960 0.000000 34 H 10.009063 2.600695 1.779371 0.000000 35 H 8.253043 3.058782 4.262092 4.741862 0.000000 36 H 9.983798 2.497251 4.715036 4.522364 1.776205 37 H 9.032195 2.474152 4.856141 4.871244 1.774242 38 H 8.734624 4.031691 2.595468 3.460912 3.485378 39 H 10.537645 4.316167 4.524805 4.583233 3.536804 40 H 13.947537 4.492455 6.144166 4.647957 6.436771 41 H 13.010802 5.802726 6.595949 6.117769 5.550457 42 H 11.854722 4.892617 3.584329 2.543418 6.828023 43 H 6.630578 5.142604 4.653962 5.377108 5.922956 44 H 11.073348 6.955244 4.764856 5.186555 7.110679 45 H 4.579426 6.841237 5.857489 7.035019 6.727621 46 H 4.595302 5.568494 4.590173 6.084983 3.764381 47 H 2.674648 8.952501 7.679098 9.101269 8.210242 48 H 2.674653 8.044134 6.782584 8.410876 6.042547 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982826 4.816679 0.000000 39 H 3.161976 4.703489 2.407630 0.000000 40 H 4.931722 6.133621 6.047651 4.950171 0.000000 41 H 4.514283 6.281912 4.762546 2.499037 4.299195 42 H 6.394125 7.165870 4.506812 5.344461 4.652658 43 H 6.815840 5.598876 6.651070 8.332547 9.348731 44 H 7.244158 8.325832 3.662558 4.640790 7.107313 45 H 8.026561 6.781302 7.418329 9.290120 11.169105 46 H 5.484959 4.852711 4.466871 6.038862 9.507885 47 H 9.749729 8.557219 8.798562 10.735906 13.276557 48 H 7.810230 7.145104 6.522465 8.103606 11.935214 41 42 43 44 45 41 H 0.000000 42 H 6.217621 0.000000 43 H 10.473558 7.597276 0.000000 44 H 5.767594 4.166306 9.282415 0.000000 45 H 11.639667 9.144812 2.246484 10.012240 0.000000 46 H 8.494071 8.085758 4.795917 7.557610 4.296970 47 H 13.190953 11.066809 4.697753 11.212802 2.451857 48 H 10.535547 10.230448 6.345085 9.101787 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760240 0.0623323 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4212566817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3433 3173. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 4 cycles NFock= 4 Conv=0.94D-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 -0.000002897 -0.000001937 2 9 0.000000305 -0.000002228 -0.000000723 3 9 -0.000000144 0.000001156 -0.000000191 4 8 -0.000000184 0.000001348 0.000000554 5 7 -0.000000032 -0.000001047 0.000002738 6 7 0.000000094 -0.000000180 -0.000001247 7 7 -0.000000237 0.000000282 0.000003480 8 7 -0.000000118 -0.000001125 0.000004791 9 7 -0.000000309 0.000002472 -0.000000025 10 6 -0.000000022 0.000000016 0.000000092 11 6 0.000000143 -0.000000370 -0.000001538 12 6 0.000000084 -0.000001292 0.000001203 13 6 -0.000000050 0.000000315 0.000000016 14 6 0.000000029 0.000001006 -0.000002631 15 6 0.000000216 -0.000000971 -0.000001549 16 6 0.000000143 -0.000000811 -0.000000359 17 6 -0.000000227 0.000001763 0.000000321 18 6 0.000000204 -0.000001041 -0.000001373 19 6 0.000000088 -0.000000564 -0.000000460 20 6 -0.000000262 0.000002069 0.000000258 21 6 0.000000018 -0.000001797 0.000003515 22 6 0.000000410 -0.000002550 -0.000001712 23 6 -0.000000080 0.000000891 -0.000000107 24 6 0.000000089 -0.000000315 -0.000001092 25 6 -0.000000341 0.000000180 0.000004785 26 6 0.000000210 -0.000001129 -0.000001193 27 6 -0.000000109 0.000001237 -0.000000673 28 6 0.000000110 -0.000000417 -0.000000939 29 6 -0.000000201 0.000001966 -0.000000416 30 6 -0.000000120 0.000001127 -0.000000515 31 6 -0.000000189 0.000001876 -0.000000272 32 1 0.000000267 -0.000001283 -0.000001983 33 1 0.000000094 -0.000001400 0.000001333 34 1 0.000000232 -0.000002377 0.000000813 35 1 -0.000000093 0.000001924 -0.000002259 36 1 -0.000000018 0.000001429 -0.000002693 37 1 0.000000144 0.000000671 -0.000003802 38 1 -0.000000268 0.000001406 0.000001678 39 1 -0.000000356 0.000002668 0.000000607 40 1 0.000000223 -0.000001482 -0.000000750 41 1 -0.000000412 0.000003195 0.000000509 42 1 0.000000156 -0.000002913 0.000003172 43 1 0.000000527 -0.000003461 -0.000001844 44 1 -0.000000450 0.000001009 0.000005639 45 1 0.000000359 -0.000002333 -0.000001469 46 1 -0.000000189 0.000001871 -0.000000619 47 1 0.000000183 -0.000001058 -0.000001003 48 1 -0.000000368 0.000003165 -0.000000133 ------------------------------------------------------------------- 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 0.000000058 RMS 0.000000007 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 4.55D-12 DEPred=-8.52D-12 R=-5.34D-01 Trust test=-5.34D-01 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00032 0.00212 0.00269 0.00352 0.00453 Eigenvalues --- 0.00569 0.01011 0.01243 0.01442 0.01529 Eigenvalues --- 0.01820 0.01939 0.01979 0.02069 0.02075 Eigenvalues --- 0.02137 0.02148 0.02165 0.02174 0.02203 Eigenvalues --- 0.02206 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02265 0.02270 0.02278 0.02304 0.02493 Eigenvalues --- 0.02524 0.02832 0.02962 0.03902 0.04569 Eigenvalues --- 0.04893 0.04967 0.05528 0.05607 0.05695 Eigenvalues --- 0.05835 0.05917 0.06331 0.06865 0.07269 Eigenvalues --- 0.07582 0.08256 0.09202 0.09324 0.12333 Eigenvalues --- 0.13460 0.13971 0.14972 0.15911 0.15987 Eigenvalues --- 0.16003 0.16007 0.16012 0.16023 0.16045 Eigenvalues --- 0.16047 0.16118 0.16618 0.16821 0.17321 Eigenvalues --- 0.18068 0.18676 0.20148 0.20548 0.21844 Eigenvalues --- 0.22488 0.22688 0.23334 0.23684 0.24214 Eigenvalues --- 0.24372 0.24482 0.24904 0.25005 0.25060 Eigenvalues --- 0.25235 0.25965 0.26015 0.26898 0.27602 Eigenvalues --- 0.28298 0.28441 0.29482 0.31119 0.31741 Eigenvalues --- 0.32482 0.32622 0.33516 0.34457 0.34511 Eigenvalues --- 0.34570 0.34684 0.34790 0.35126 0.35396 Eigenvalues --- 0.35417 0.35449 0.35507 0.35571 0.35595 Eigenvalues --- 0.35687 0.35786 0.36036 0.36161 0.36219 Eigenvalues --- 0.37253 0.41439 0.42303 0.42699 0.42989 Eigenvalues --- 0.43287 0.43821 0.45465 0.46257 0.46540 Eigenvalues --- 0.46893 0.47057 0.47697 0.47783 0.48176 Eigenvalues --- 0.48828 0.49519 0.50709 0.52275 0.53304 Eigenvalues --- 0.53705 0.56062 0.56843 0.57644 0.61094 Eigenvalues --- 0.62922 0.65752 1.27408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.77806129D-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: 1.02563 -0.02563 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 -0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 -0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65393 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 0.00000 0.00000 0.00000 0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45361 -0.00000 0.00000 -0.00000 -0.00000 2.45361 R11 2.60126 -0.00000 -0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 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 -0.00000 -0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61853 0.00000 -0.00000 0.00000 0.00000 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65114 -0.00000 -0.00000 0.00000 0.00000 2.65114 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 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 2.04861 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 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64785 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69913 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2.21243 -0.00000 -0.00000 -0.00000 -0.00000 2.21243 A57 1.92232 -0.00000 -0.00000 -0.00000 -0.00000 1.92232 A58 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A59 2.25462 -0.00000 -0.00000 -0.00000 -0.00000 2.25462 A60 2.06896 0.00000 -0.00000 0.00000 0.00000 2.06896 A61 2.08481 -0.00000 -0.00000 -0.00000 -0.00000 2.08481 A62 2.12941 0.00000 0.00000 0.00000 0.00000 2.12941 A63 2.12514 -0.00000 0.00000 -0.00000 -0.00000 2.12514 A64 2.08552 0.00000 -0.00000 0.00000 0.00000 2.08552 A65 2.07252 -0.00000 0.00000 -0.00000 -0.00000 2.07252 A66 2.00197 0.00000 -0.00000 0.00000 0.00000 2.00197 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15824 0.00000 0.00000 0.00000 0.00000 2.15824 A69 2.10955 0.00000 -0.00000 0.00000 0.00000 2.10955 A70 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A71 2.07160 0.00000 -0.00000 0.00000 0.00000 2.07160 A72 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A73 2.07364 0.00000 -0.00000 0.00000 0.00000 2.07364 A74 2.09917 -0.00000 0.00000 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-0.00000 1.13345 D44 -0.96757 -0.00000 0.00000 -0.00000 -0.00000 -0.96757 D45 -0.95882 -0.00000 -0.00000 -0.00000 -0.00000 -0.95882 D46 -3.04332 -0.00000 -0.00000 -0.00000 -0.00000 -3.04332 D47 1.13884 -0.00000 -0.00000 -0.00000 -0.00000 1.13884 D48 -3.09552 0.00000 0.00000 -0.00000 -0.00000 -3.09552 D49 0.05007 0.00000 0.00000 -0.00000 -0.00000 0.05007 D50 1.12704 0.00000 0.00000 -0.00000 -0.00000 1.12704 D51 -2.01055 0.00000 0.00000 -0.00000 -0.00000 -2.01055 D52 -0.98595 -0.00000 0.00000 -0.00000 -0.00000 -0.98595 D53 2.15964 -0.00000 0.00000 -0.00000 -0.00000 2.15964 D54 1.12689 0.00000 0.00000 -0.00000 -0.00000 1.12689 D55 -0.97567 0.00000 0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06442 0.00000 0.00000 -0.00000 -0.00000 -3.06442 D57 -1.06918 0.00000 0.00000 -0.00000 -0.00000 -1.06918 D58 3.11144 0.00000 0.00000 0.00000 0.00000 3.11144 D59 1.02269 -0.00000 0.00000 -0.00000 -0.00000 1.02269 D60 -3.11721 -0.00000 0.00000 -0.00000 -0.00000 -3.11721 D61 1.06342 -0.00000 0.00000 -0.00000 -0.00000 1.06342 D62 -1.02534 -0.00000 0.00000 -0.00000 -0.00000 -1.02534 D63 1.91815 0.00000 0.00000 0.00000 0.00000 1.91815 D64 -1.25074 0.00000 0.00000 0.00000 0.00000 -1.25074 D65 -2.18492 -0.00000 0.00000 0.00000 0.00000 -2.18492 D66 0.92937 -0.00000 0.00000 0.00000 0.00000 0.92937 D67 -0.11976 0.00000 0.00000 0.00000 0.00000 -0.11976 D68 2.99453 0.00000 0.00000 0.00000 0.00000 2.99453 D69 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D70 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 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 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D74 0.00842 -0.00000 -0.00000 0.00000 0.00000 0.00842 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 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 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 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D86 3.13870 0.00000 0.00000 -0.00000 0.00000 3.13870 D87 -3.14024 -0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D88 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D89 -3.11788 0.00000 0.00000 -0.00000 0.00000 -3.11788 D90 0.02397 0.00000 0.00000 -0.00000 0.00000 0.02397 D91 0.02265 0.00000 0.00000 -0.00000 0.00000 0.02265 D92 -3.11868 0.00000 0.00000 -0.00000 0.00000 -3.11868 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 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 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 3.13805 0.00000 -0.00000 0.00000 0.00000 3.13805 D101 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D102 0.00215 0.00000 0.00000 -0.00000 0.00000 0.00215 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13971 D105 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D106 0.00075 -0.00000 -0.00000 -0.00000 -0.00000 0.00075 D107 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D108 -3.14059 0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D109 -0.00038 0.00000 -0.00000 0.00000 -0.00000 -0.00038 D110 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D111 3.13963 0.00000 -0.00000 0.00000 0.00000 3.13963 D112 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D113 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D114 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D115 3.14041 -0.00000 -0.00000 -0.00000 -0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14097 0.00000 -0.00000 0.00000 0.00000 3.14097 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 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 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.654321D-14 Optimization completed. -- Stationary point found. ---------------------------- ! 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) 1.3504 -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) 1.56 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5458 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5334 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5296 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5047 -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) 89.595 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.1037 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1916 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4901 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.2778 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.0508 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7604 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6429 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3511 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1412 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6799 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9879 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3567 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.2762 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2513 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.8538 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3005 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0298 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.8888 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.3026 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.4008 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.4729 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5748 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6454 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4878 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.1942 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.0042 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6917 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3037 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3101 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6169 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0107 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8357 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6567 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3566 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5934 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.8315 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.5588 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3145 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0446 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6409 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2668 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8301 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9014 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6182 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0308 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.351 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3774 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.925 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6976 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4042 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5552 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0405 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8356 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.7628 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1407 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6786 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1804 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5427 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.451 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0063 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7618 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4918 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.7464 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7044 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.637 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6579 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8685 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4374 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.694 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9156 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8108 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2736 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8075 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2558 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9367 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7592 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3224 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9185 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.9028 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.012 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0852 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9961 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0014 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4025 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 179.0141 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2225 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.944 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -161.0265 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.8488 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 79.6919 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 177.9215 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.0069 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.4287 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.1072 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.8965 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 120.9941 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -119.47 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -1.4737 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.3033 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8798 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -177.9404 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 2.483 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4611 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.9955 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2887 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.7652 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.2943 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9842 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.4478 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.9963 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4698 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8151 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.9311 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.3126 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.3313 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.5639 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.3202 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.036 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.1956 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.5607 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.2046 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.8489 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.5844 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -172.9644 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.6246 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.942 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.4379 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -54.9362 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.3696 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.2505 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.3604 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.8687 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.5748 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.1961 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.4909 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.7382 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5662 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9017 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5786 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.2596 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.2725 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.5956 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.6028 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.9293 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.7476 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 109.902 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.6621 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -125.1867 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.2492 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.8618 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.5741 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.1007 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9513 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6796 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2684 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9939 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4826 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2204 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3031 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8291 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1721 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.12 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8788 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0314 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9582 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4825 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4443 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0189 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.8341 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9227 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.1075 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -178.6413 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 1.3736 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 1.298 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -178.6872 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9934 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0889 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0054 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9123 -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) -0.1202 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.7968 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.9692 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.1229 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.016 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.8918 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9851 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.0428 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0005 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9428 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0216 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.974 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.8878 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.0646 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0091 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9889 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9324 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0474 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0117 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9806 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.9643 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0281 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0035 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9958 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9834 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0243 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701767 2.561315 2 9 0 -3.564248 -1.135661 1.728422 3 9 0 -6.998800 -1.092807 -1.443565 4 8 0 -0.864751 0.296283 -1.249956 5 7 0 -2.135523 2.031954 0.742244 6 7 0 1.550926 -1.020042 0.227142 7 7 0 -1.833466 2.739982 -0.366245 8 7 0 -3.515255 3.729879 0.759069 9 7 0 8.659198 0.911954 -1.677958 10 6 0 -1.554881 -0.207053 -0.135184 11 6 0 -0.884128 -1.560260 0.255157 12 6 0 -1.433973 0.798780 1.032368 13 6 0 -3.029925 -0.450649 -0.476127 14 6 0 -0.801606 -2.504702 -0.945168 15 6 0 0.479666 -1.381921 0.865319 16 6 0 -3.962320 -0.898760 0.460003 17 6 0 -3.507815 -0.232451 -1.769784 18 6 0 2.650897 -0.965755 1.052943 19 6 0 -5.297008 -1.122084 0.166930 20 6 0 -4.838941 -0.442694 -2.115110 21 6 0 -3.139759 2.632602 1.396897 22 6 0 2.402111 -1.304613 2.359956 23 6 0 -5.712463 -0.884501 -1.134380 24 6 0 3.947697 -0.566701 0.488187 25 6 0 -2.690743 3.745945 -0.313011 26 6 0 5.110917 -0.519162 1.271037 27 6 0 4.033288 -0.222391 -0.868546 28 6 0 6.322942 -0.139931 0.719962 29 6 0 5.240457 0.158363 -1.431431 30 6 0 6.394712 0.201808 -0.638260 31 6 0 7.643026 0.593305 -1.211447 32 1 0 -1.525464 -2.012166 1.018082 33 1 0 -0.376783 1.029778 1.186567 34 1 0 -1.850132 0.392414 1.954141 35 1 0 -0.146594 -2.087129 -1.711249 36 1 0 -1.792578 -2.665229 -1.377418 37 1 0 -0.401449 -3.472650 -0.632676 38 1 0 -1.066352 1.250175 -1.305897 39 1 0 -2.801648 0.105033 -2.520013 40 1 0 -5.984064 -1.468844 0.929527 41 1 0 -5.197500 -0.270192 -3.123573 42 1 0 -3.552467 2.246634 2.318692 43 1 0 3.084733 -1.344359 3.196727 44 1 0 -2.712113 4.513928 -1.074137 45 1 0 5.076420 -0.781548 2.323161 46 1 0 3.134892 -0.257857 -1.474228 47 1 0 7.216262 -0.107051 1.334357 48 1 0 5.295632 0.422929 -2.482069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430784 0.000000 3 F 8.744292 4.675413 0.000000 4 O 4.596440 4.267140 6.292346 0.000000 5 N 5.057591 3.612144 6.180077 2.931941 0.000000 6 N 2.560016 5.332186 8.711737 3.122503 4.813513 7 N 5.914135 4.733270 6.521623 2.773269 1.349552 8 N 7.137796 4.961404 6.343893 4.780265 2.187897 9 N 9.346088 12.853357 15.787556 9.553420 11.119253 10 C 3.849725 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835002 12 C 3.655496 2.960511 6.377746 2.405311 1.448123 13 C 5.008343 2.369553 4.135248 2.417581 2.906493 14 C 3.917829 4.080999 6.375505 2.818226 5.020751 15 C 1.747025 4.142322 7.832113 3.016325 4.302198 16 C 5.222228 1.350359 3.589072 3.734572 3.464958 17 C 6.249093 3.613366 3.610208 2.745100 3.649795 18 C 2.535378 6.254052 9.968217 4.388151 5.656201 19 C 6.530109 2.332573 2.343213 4.864590 4.502658 20 C 7.395733 4.108258 2.353425 4.133856 4.647239 21 C 5.939468 3.806560 6.069522 4.199986 1.340835 22 C 1.710515 6.002068 10.143410 5.125107 5.860016 23 C 7.489785 3.587972 1.339272 4.990783 4.982160 24 C 3.975909 7.634868 11.128084 5.188982 6.619903 25 C 7.055633 5.362885 6.576551 4.014011 2.087965 26 C 4.698510 8.709062 12.423501 6.536739 7.700565 27 C 4.972800 8.080895 11.081301 4.940170 6.762466 28 C 6.072993 9.988243 13.529880 7.465507 8.732881 29 C 6.289769 9.443622 12.303048 6.109461 7.914562 30 C 6.761451 10.323318 13.480012 7.285801 8.832901 31 C 8.185782 11.714740 14.740418 8.513047 10.075050 32 H 2.767354 2.330125 6.071436 3.302950 4.099166 33 H 3.259171 3.891358 7.434653 2.590901 2.072425 34 H 3.393804 2.307413 6.345003 3.353573 2.058697 35 H 4.382717 4.941354 6.929145 2.531639 5.190599 36 H 4.786386 3.889040 5.438900 3.106069 5.164698 37 H 3.829459 4.586894 7.060187 3.847147 5.932797 38 H 5.193313 4.597694 6.379848 0.976566 2.439096 39 H 6.457761 4.491112 4.495514 2.324046 3.846956 40 H 6.933418 2.569971 2.608191 5.837224 5.205951 41 H 8.351461 5.192148 2.596884 4.754372 5.442438 42 H 5.845071 3.433435 6.097841 4.874725 2.130494 43 H 2.445364 6.812373 11.102848 6.169532 6.683939 44 H 7.990091 6.363829 7.067364 4.607840 3.129200 45 H 4.429051 8.668348 12.652907 7.016153 7.901089 46 H 4.904638 7.477030 10.168077 4.044071 6.158998 47 H 6.771537 10.836638 14.517457 8.493770 9.611546 48 H 7.113905 9.932518 12.430969 6.283666 8.258766 6 7 8 9 10 6 N 0.000000 7 N 5.093525 0.000000 8 N 6.964975 2.252696 0.000000 9 N 7.608519 10.731183 12.731736 0.000000 10 C 3.230831 2.969177 4.488005 10.390368 0.000000 11 C 2.494415 4.447411 5.929783 10.046086 1.559951 12 C 3.586938 2.425691 3.605241 10.451353 1.545800 13 C 4.669367 3.409357 4.386122 11.829483 1.533406 14 C 3.018763 5.376486 7.009873 10.085501 2.550037 15 C 1.298392 4.884406 6.488543 8.867630 2.553567 16 C 5.519493 4.295946 4.659787 12.928738 2.574581 17 C 5.495350 3.689001 4.700554 12.221060 2.546864 18 C 1.376529 5.987996 7.756080 6.861727 4.435747 19 C 6.848959 5.214974 5.202578 14.223805 3.864203 20 C 6.830071 4.713899 5.236738 13.572986 3.841964 21 C 6.059097 2.196953 1.323571 12.313844 3.594822 22 C 2.313956 6.459956 7.932476 7.769753 4.805013 23 C 7.391138 5.364095 5.450263 14.493701 4.329297 24 C 2.453197 6.714615 8.615662 5.392295 5.549442 25 C 6.402980 1.322769 1.352565 11.777765 4.116794 26 C 3.743546 7.843926 9.629502 4.830628 6.819658 27 C 2.828233 6.591416 8.674680 4.831245 5.636106 28 C 4.877459 8.717841 10.571995 3.509213 7.924385 29 C 4.213329 7.605246 9.706519 3.509482 6.927511 30 C 5.069922 8.615059 10.611657 2.590980 7.975982 31 C 6.464218 9.753281 11.757051 1.162659 9.295182 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972931 2.730925 4.162128 9.479891 2.159789 34 H 4.067524 3.300840 3.916568 11.131401 2.193584 35 H 2.788836 5.287304 7.161559 9.302558 2.828770 36 H 4.057126 5.499132 6.959138 11.051072 2.764467 37 H 3.250590 6.381102 7.969264 10.119915 3.498861 38 H 3.788698 1.921182 4.050944 9.738539 1.932031 39 H 5.268543 3.538227 4.939750 11.520033 2.709102 40 H 7.580952 6.051504 5.757673 15.062945 4.726879 41 H 7.571712 5.289682 5.822837 13.981965 4.712020 42 H 6.410177 3.226026 2.152633 12.918179 4.004052 43 H 3.358003 7.318832 8.674671 7.741328 5.824184 44 H 7.105748 2.102383 2.149514 11.943431 4.950604 45 H 4.108441 8.208569 9.829356 5.631448 7.095609 46 H 2.446331 5.907559 8.069331 5.650480 4.877457 47 H 5.844272 9.638217 11.411330 3.492060 8.893959 48 H 4.841984 7.789062 9.953523 3.492752 7.268719 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901735 3.066682 0.000000 15 C 1.504671 2.906094 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813616 4.486531 17 C 3.570322 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449739 5.905517 4.275579 2.218702 19 C 4.435459 4.400198 2.450309 4.832912 5.824537 20 C 4.744225 4.800175 2.441079 4.681957 6.168686 21 C 4.896073 2.530906 3.609255 6.110983 5.431317 22 C 3.910869 4.571903 6.187054 4.756875 2.436331 23 C 5.069544 5.082686 2.795985 5.174686 6.526001 24 C 4.938420 5.578803 7.044897 5.325996 3.582464 25 C 5.634047 3.474952 4.213437 6.560415 6.142879 26 C 6.168992 6.680533 8.326499 6.619052 4.728366 27 C 5.218581 5.877688 7.077787 5.347056 4.120561 28 C 7.360383 7.819752 9.434156 7.689212 5.975579 29 C 6.580941 7.143421 8.347617 6.620792 5.505694 30 C 7.542188 8.027185 9.448586 7.694568 6.305293 31 C 8.916340 9.352478 10.749066 8.998908 7.715452 32 H 1.094343 2.812471 2.633325 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149375 2.579340 34 H 2.762724 1.089948 2.829994 4.230683 3.124381 35 H 2.165248 4.184884 3.537964 1.091002 2.743760 36 H 2.170609 4.234977 2.692158 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781443 3.745968 39 H 3.761868 3.869268 2.130343 3.645685 4.943534 40 H 5.145141 5.084882 3.426299 5.607616 6.464633 41 H 5.628967 5.707774 3.426356 5.390953 7.026907 42 H 5.086320 2.870353 3.919107 6.387113 5.615764 43 H 4.944826 5.449423 7.188715 5.797010 3.496176 44 H 6.481073 4.457951 5.010553 7.275152 6.979254 45 H 6.356978 6.822669 8.582444 6.942797 4.859619 46 H 4.565035 5.317333 6.248067 4.563357 3.713115 47 H 8.300169 8.702775 10.410584 8.673590 6.872191 48 H 7.043783 7.601323 8.608242 6.936093 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640083 6.814343 0.000000 19 C 1.384615 2.782718 7.998666 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286241 6.826285 4.501578 4.967783 22 C 6.654360 7.289137 1.372954 8.007441 8.555814 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917034 7.797103 1.469654 9.266943 9.165017 25 C 4.877268 4.314792 7.252522 5.542623 5.040537 26 C 9.117318 9.143924 2.509723 10.483676 10.510543 27 C 8.133404 7.594773 2.481072 9.430593 8.962082 28 C 10.316492 10.141558 3.778462 11.674490 11.520284 29 C 9.454424 8.763532 3.760529 10.734639 10.120423 30 C 10.473087 9.976421 4.270776 11.793954 11.348632 31 C 11.819647 11.195306 5.699077 13.125813 12.557444 32 H 2.736675 3.856073 4.305599 3.967524 4.822786 33 H 4.135605 4.487382 3.628616 5.466149 5.742830 34 H 2.891524 4.123831 4.787070 4.167587 5.117537 35 H 4.548221 3.839410 4.089522 5.566474 4.988526 36 H 3.347284 3.002399 5.342223 4.128842 3.842418 37 H 4.527544 4.630488 4.294490 5.489174 5.574009 38 H 4.015340 2.893806 4.928733 5.069052 4.213438 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650484 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400447 1.084121 42 H 3.676440 4.781579 7.099527 4.361395 5.342856 43 H 7.572923 8.328521 2.219766 8.915305 9.581922 44 H 5.763141 4.862631 7.956964 6.323493 5.493189 45 H 9.229513 9.525902 2.744185 10.600628 10.868646 46 H 7.383930 6.649328 2.668701 8.633494 8.001682 47 H 11.240640 11.165001 4.653936 12.608533 12.543501 48 H 9.803689 8.856498 4.628107 11.027614 10.178091 21 22 23 24 25 21 C 0.000000 22 C 6.865964 0.000000 23 C 5.039462 8.844952 0.000000 24 C 7.829005 2.537099 9.800633 0.000000 25 C 2.089243 7.654414 5.589853 7.956740 0.000000 26 C 8.833069 3.023294 11.093469 1.402923 9.031403 27 C 8.045857 3.775602 9.771833 1.402355 7.827446 28 C 9.883719 4.406697 12.200162 2.424385 9.869833 29 C 9.184188 4.956927 11.006464 2.425259 8.776420 30 C 10.047724 5.215311 12.165931 2.801316 9.757674 31 C 11.279656 6.619985 13.437222 4.229637 10.841269 32 H 4.931867 4.210356 4.841041 5.685565 6.023747 33 H 3.201143 3.814246 6.125417 4.662360 3.870492 34 H 2.644258 4.596320 5.107550 6.056710 4.134341 35 H 6.394956 4.866512 5.723459 4.890035 6.515560 36 H 6.130149 5.780542 4.312256 6.390232 6.560702 37 H 6.992253 4.638553 5.929342 5.349387 7.579655 38 H 3.676306 5.656470 5.115917 5.626763 3.139003 39 H 4.673876 7.271885 3.372240 7.419848 4.259037 40 H 5.013019 8.508879 2.162160 9.982410 6.291573 41 H 5.752840 9.428319 2.144633 9.837040 5.505674 42 H 1.081205 6.933257 5.137441 8.216937 3.149026 43 H 7.602625 1.080619 9.816344 2.947142 8.460826 44 H 3.135009 8.473707 6.176468 8.520957 1.081465 45 H 8.945389 2.725231 11.329836 2.165019 9.368907 46 H 7.481267 4.041489 8.876027 2.146418 7.163580 47 H 10.712459 5.065773 13.185257 3.407462 10.756772 48 H 9.543838 5.899328 11.167085 3.408624 8.917928 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074133 7.515917 8.388942 33 H 5.702736 5.023957 6.817056 6.258327 7.061776 34 H 7.053638 6.554401 8.282858 7.860873 8.644902 35 H 6.244515 4.653903 7.180339 5.843018 7.012790 36 H 7.699231 6.337754 8.754302 7.578864 8.706204 37 H 6.537078 5.503336 7.625882 6.756728 7.725896 38 H 6.923134 5.325979 7.787051 6.401847 7.563880 39 H 8.796042 7.039240 9.685845 8.115621 9.387406 40 H 11.140786 10.253490 12.380320 11.584981 12.589008 41 H 11.208838 9.502362 12.145383 10.582908 11.865031 42 H 9.154312 8.590591 10.284714 9.784672 10.576921 43 H 2.914559 4.322616 4.251001 5.322139 5.296576 44 H 9.593312 8.244721 10.320341 9.074248 10.085566 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382023 3.255960 0.000000 34 H 10.009063 2.600695 1.779371 0.000000 35 H 8.253043 3.058782 4.262092 4.741862 0.000000 36 H 9.983798 2.497251 4.715036 4.522364 1.776205 37 H 9.032195 2.474152 4.856141 4.871244 1.774242 38 H 8.734624 4.031691 2.595468 3.460912 3.485378 39 H 10.537645 4.316167 4.524805 4.583233 3.536804 40 H 13.947537 4.492455 6.144166 4.647957 6.436771 41 H 13.010802 5.802726 6.595949 6.117769 5.550457 42 H 11.854722 4.892617 3.584329 2.543418 6.828023 43 H 6.630578 5.142604 4.653962 5.377108 5.922956 44 H 11.073348 6.955244 4.764856 5.186555 7.110679 45 H 4.579426 6.841237 5.857489 7.035019 6.727621 46 H 4.595302 5.568494 4.590173 6.084983 3.764381 47 H 2.674648 8.952501 7.679098 9.101269 8.210242 48 H 2.674653 8.044134 6.782584 8.410876 6.042547 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982826 4.816679 0.000000 39 H 3.161976 4.703489 2.407630 0.000000 40 H 4.931722 6.133621 6.047651 4.950171 0.000000 41 H 4.514283 6.281912 4.762546 2.499037 4.299195 42 H 6.394125 7.165870 4.506812 5.344461 4.652658 43 H 6.815840 5.598876 6.651070 8.332547 9.348731 44 H 7.244158 8.325832 3.662558 4.640790 7.107313 45 H 8.026561 6.781302 7.418329 9.290120 11.169105 46 H 5.484959 4.852711 4.466871 6.038862 9.507885 47 H 9.749729 8.557219 8.798562 10.735906 13.276557 48 H 7.810230 7.145104 6.522465 8.103606 11.935214 41 42 43 44 45 41 H 0.000000 42 H 6.217621 0.000000 43 H 10.473558 7.597276 0.000000 44 H 5.767594 4.166306 9.282415 0.000000 45 H 11.639667 9.144812 2.246484 10.012240 0.000000 46 H 8.494071 8.085758 4.795917 7.557610 4.296970 47 H 13.190953 11.066809 4.697753 11.212802 2.451857 48 H 10.535547 10.230448 6.345085 9.101787 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760240 0.0623323 0.0596374 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08484 -24.81515 -24.80519 -19.22957 -14.50660 Alpha occ. eigenvalues -- -14.44228 -14.41128 -14.40873 -14.40426 -10.33953 Alpha occ. eigenvalues -- -10.33567 -10.32511 -10.31558 -10.31264 -10.29498 Alpha occ. eigenvalues -- -10.29278 -10.28920 -10.28868 -10.28845 -10.27975 Alpha occ. eigenvalues -- -10.27468 -10.26767 -10.26680 -10.26597 -10.26169 Alpha occ. eigenvalues -- -10.25902 -10.25800 -10.25621 -10.25473 -10.25090 Alpha occ. eigenvalues -- -10.22730 -8.05342 -5.99034 -5.98673 -5.98418 Alpha occ. eigenvalues -- -1.27231 -1.26572 -1.13165 -1.06903 -1.00904 Alpha occ. eigenvalues -- -0.94754 -0.94261 -0.90795 -0.90677 -0.88433 Alpha occ. eigenvalues -- -0.85347 -0.83590 -0.82563 -0.79793 -0.79159 Alpha occ. eigenvalues -- -0.78981 -0.77092 -0.75371 -0.69650 -0.68091 Alpha occ. eigenvalues -- -0.66275 -0.66139 -0.65930 -0.64788 -0.62869 Alpha occ. eigenvalues -- -0.62163 -0.60941 -0.58720 -0.58007 -0.56705 Alpha occ. eigenvalues -- -0.56179 -0.55677 -0.53968 -0.53627 -0.51712 Alpha occ. eigenvalues -- -0.51358 -0.50401 -0.49669 -0.49305 -0.48641 Alpha occ. eigenvalues -- -0.48290 -0.47504 -0.46649 -0.46371 -0.45787 Alpha occ. eigenvalues -- -0.45439 -0.45111 -0.44870 -0.44645 -0.44126 Alpha occ. eigenvalues -- -0.43033 -0.41966 -0.41849 -0.40709 -0.40460 Alpha occ. eigenvalues -- -0.39263 -0.39063 -0.38639 -0.38207 -0.37830 Alpha occ. eigenvalues -- -0.37601 -0.37474 -0.37271 -0.36852 -0.36047 Alpha occ. eigenvalues -- -0.35070 -0.34052 -0.31924 -0.31242 -0.30873 Alpha occ. eigenvalues -- -0.30490 -0.29715 -0.29049 -0.28632 -0.28421 Alpha occ. eigenvalues -- -0.27604 -0.26143 -0.24072 Alpha virt. eigenvalues -- -0.06344 -0.02819 -0.01325 -0.01125 -0.00259 Alpha virt. eigenvalues -- 0.00164 0.01809 0.03556 0.04013 0.04735 Alpha virt. eigenvalues -- 0.08700 0.09214 0.10510 0.11145 0.11298 Alpha virt. eigenvalues -- 0.12847 0.13302 0.13487 0.14361 0.15092 Alpha virt. eigenvalues -- 0.15317 0.15561 0.16032 0.16219 0.17204 Alpha virt. eigenvalues -- 0.17642 0.17994 0.18164 0.18794 0.18974 Alpha virt. eigenvalues -- 0.19423 0.20432 0.20668 0.21334 0.21867 Alpha virt. eigenvalues -- 0.22286 0.22634 0.23314 0.24141 0.24855 Alpha virt. eigenvalues -- 0.25557 0.25968 0.26617 0.27374 0.27997 Alpha virt. eigenvalues -- 0.29456 0.30595 0.30699 0.31370 0.32785 Alpha virt. eigenvalues -- 0.33625 0.33964 0.34961 0.35942 0.37331 Alpha virt. eigenvalues -- 0.38234 0.38847 0.39541 0.40792 0.41070 Alpha virt. eigenvalues -- 0.44064 0.44359 0.45472 0.45919 0.48878 Alpha virt. eigenvalues -- 0.49446 0.50667 0.50993 0.51619 0.52513 Alpha virt. eigenvalues -- 0.52670 0.53281 0.53397 0.53968 0.54719 Alpha virt. eigenvalues -- 0.54943 0.55146 0.55501 0.55709 0.56928 Alpha virt. eigenvalues -- 0.57668 0.58064 0.58299 0.59062 0.59149 Alpha virt. eigenvalues -- 0.59583 0.59814 0.60030 0.60467 0.60932 Alpha virt. eigenvalues -- 0.61538 0.61865 0.62685 0.62851 0.63623 Alpha virt. eigenvalues -- 0.64353 0.65559 0.65825 0.66270 0.66438 Alpha virt. eigenvalues -- 0.66571 0.66842 0.67210 0.67322 0.68497 Alpha virt. eigenvalues -- 0.69396 0.70771 0.71865 0.72150 0.73372 Alpha virt. eigenvalues -- 0.73535 0.74590 0.75288 0.75524 0.76635 Alpha virt. eigenvalues -- 0.77641 0.78274 0.79035 0.79195 0.79789 Alpha virt. eigenvalues -- 0.79964 0.80637 0.80817 0.81477 0.81549 Alpha virt. eigenvalues -- 0.82705 0.82945 0.83451 0.83812 0.84518 Alpha virt. eigenvalues -- 0.84767 0.85046 0.85375 0.86508 0.87098 Alpha virt. eigenvalues -- 0.87773 0.87900 0.88609 0.88764 0.89422 Alpha virt. eigenvalues -- 0.89821 0.90584 0.91095 0.91446 0.92360 Alpha virt. eigenvalues -- 0.93290 0.94178 0.94961 0.95848 0.96220 Alpha virt. eigenvalues -- 0.96441 0.96824 0.98337 0.98785 0.99596 Alpha virt. eigenvalues -- 1.00216 1.00693 1.01302 1.02547 1.03586 Alpha virt. eigenvalues -- 1.04633 1.05732 1.06204 1.08062 1.10182 Alpha virt. eigenvalues -- 1.11142 1.12620 1.13545 1.14367 1.14835 Alpha virt. eigenvalues -- 1.15796 1.16553 1.17446 1.17970 1.18594 Alpha virt. eigenvalues -- 1.19413 1.19962 1.21885 1.22743 1.22923 Alpha virt. eigenvalues -- 1.23598 1.24033 1.26038 1.26825 1.28587 Alpha virt. eigenvalues -- 1.29015 1.29411 1.31058 1.31619 1.31973 Alpha virt. eigenvalues -- 1.33394 1.34053 1.34789 1.35703 1.36607 Alpha virt. eigenvalues -- 1.36987 1.37765 1.37895 1.38285 1.38391 Alpha virt. eigenvalues -- 1.38860 1.39757 1.40038 1.40803 1.42142 Alpha virt. eigenvalues -- 1.43584 1.43795 1.44252 1.45193 1.46128 Alpha virt. eigenvalues -- 1.47508 1.48174 1.49315 1.50143 1.50570 Alpha virt. eigenvalues -- 1.52197 1.52570 1.52633 1.53984 1.54981 Alpha virt. eigenvalues -- 1.57683 1.59101 1.60881 1.63217 1.63953 Alpha virt. eigenvalues -- 1.65335 1.66650 1.68680 1.69542 1.71249 Alpha virt. eigenvalues -- 1.72689 1.74255 1.75577 1.75828 1.76283 Alpha virt. eigenvalues -- 1.77106 1.77652 1.77915 1.78866 1.80569 Alpha virt. eigenvalues -- 1.80932 1.81215 1.81775 1.82198 1.82461 Alpha virt. eigenvalues -- 1.82735 1.83856 1.85585 1.86385 1.86977 Alpha virt. eigenvalues -- 1.87937 1.89121 1.90167 1.90836 1.91830 Alpha virt. eigenvalues -- 1.92306 1.92755 1.93335 1.93776 1.94063 Alpha virt. eigenvalues -- 1.94196 1.94909 1.96010 1.96634 1.97269 Alpha virt. eigenvalues -- 1.97459 1.98555 1.98843 1.99051 2.00968 Alpha virt. eigenvalues -- 2.01402 2.01723 2.03667 2.04618 2.06022 Alpha virt. eigenvalues -- 2.06048 2.06908 2.07081 2.07324 2.09144 Alpha virt. eigenvalues -- 2.09190 2.10675 2.11528 2.12327 2.13167 Alpha virt. eigenvalues -- 2.13394 2.13785 2.15259 2.16126 2.17206 Alpha virt. eigenvalues -- 2.18461 2.19309 2.20959 2.22306 2.23030 Alpha virt. eigenvalues -- 2.23798 2.24998 2.25442 2.26893 2.27023 Alpha virt. eigenvalues -- 2.27538 2.28257 2.28804 2.29353 2.30457 Alpha virt. eigenvalues -- 2.30884 2.31842 2.31919 2.33040 2.34231 Alpha virt. eigenvalues -- 2.35614 2.36053 2.37048 2.38018 2.38969 Alpha virt. eigenvalues -- 2.39665 2.40868 2.40936 2.41805 2.42204 Alpha virt. eigenvalues -- 2.43003 2.44781 2.46231 2.46609 2.47927 Alpha virt. eigenvalues -- 2.48814 2.49936 2.50140 2.50937 2.51179 Alpha virt. eigenvalues -- 2.51829 2.53689 2.54731 2.55278 2.56759 Alpha virt. eigenvalues -- 2.57987 2.58180 2.58849 2.59338 2.59756 Alpha virt. eigenvalues -- 2.60138 2.60221 2.61245 2.62140 2.62303 Alpha virt. eigenvalues -- 2.62627 2.65113 2.65680 2.66815 2.67272 Alpha virt. eigenvalues -- 2.68923 2.69315 2.69668 2.70066 2.71215 Alpha virt. eigenvalues -- 2.72955 2.74095 2.76158 2.77063 2.77379 Alpha virt. eigenvalues -- 2.78424 2.79634 2.80596 2.81567 2.83451 Alpha virt. eigenvalues -- 2.84408 2.84566 2.85445 2.88129 2.90024 Alpha virt. eigenvalues -- 2.91141 2.92602 2.92780 2.95227 2.95532 Alpha virt. eigenvalues -- 2.97851 2.99410 3.02744 3.05655 3.06579 Alpha virt. eigenvalues -- 3.07001 3.08385 3.10281 3.12004 3.14361 Alpha virt. eigenvalues -- 3.15365 3.19680 3.20303 3.20977 3.21359 Alpha virt. eigenvalues -- 3.25497 3.27320 3.28128 3.32371 3.33504 Alpha virt. eigenvalues -- 3.37436 3.38065 3.40697 3.42030 3.47296 Alpha virt. eigenvalues -- 3.48604 3.49394 3.49770 3.51691 3.53773 Alpha virt. eigenvalues -- 3.56082 3.57900 3.58921 3.80038 3.81374 Alpha virt. eigenvalues -- 3.85661 3.98808 4.04687 4.07827 4.09483 Alpha virt. eigenvalues -- 4.10534 4.12164 4.16160 4.16850 4.17617 Alpha virt. eigenvalues -- 4.19494 4.20834 4.24612 4.30654 4.34184 Alpha virt. eigenvalues -- 4.38211 4.39130 4.43490 4.44727 4.45245 Alpha virt. eigenvalues -- 4.45989 4.50430 4.54750 4.61414 4.66068 Alpha virt. eigenvalues -- 4.66356 4.78005 4.88983 4.93096 5.33602 Alpha virt. eigenvalues -- 5.73751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.326200 -0.000069 -0.000000 0.000015 0.000020 -0.083876 2 F -0.000069 9.099635 -0.000001 0.000014 -0.000432 -0.000001 3 F -0.000000 -0.000001 9.085701 0.000000 -0.000000 -0.000000 4 O 0.000015 0.000014 0.000000 8.233780 -0.005565 0.003516 5 N 0.000020 -0.000432 -0.000000 -0.005565 6.768217 0.000006 6 N -0.083876 -0.000001 -0.000000 0.003516 0.000006 6.900192 7 N -0.000001 -0.000003 -0.000000 -0.019349 0.258778 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000018 -0.075721 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002100 0.001051 0.000000 0.224988 -0.036687 -0.003322 11 C -0.064986 -0.006714 -0.000000 -0.064976 0.003814 -0.063587 12 C 0.002612 -0.003757 -0.000000 -0.044652 0.226408 -0.003259 13 C -0.000207 -0.059538 0.000020 -0.056159 -0.009749 0.000020 14 C 0.003323 0.000092 -0.000000 -0.003148 -0.000084 -0.006269 15 C 0.297821 -0.000002 0.000000 -0.003305 0.000320 0.440740 16 C -0.000061 0.273321 0.003385 0.003084 -0.000196 -0.000001 17 C 0.000003 0.002977 0.003276 -0.007564 0.001077 0.000002 18 C -0.089157 0.000000 -0.000000 0.000323 -0.000004 0.433129 19 C -0.000001 -0.036965 -0.037314 -0.000052 -0.000045 0.000000 20 C -0.000000 -0.000018 -0.041243 0.000951 -0.000002 0.000000 21 C -0.000001 0.000039 0.000000 -0.000234 0.385699 -0.000000 22 C 0.319944 0.000000 0.000000 -0.000010 -0.000000 -0.113593 23 C -0.000000 0.002571 0.286703 -0.000016 0.000016 0.000000 24 C 0.003021 0.000000 -0.000000 0.000011 -0.000000 -0.066652 25 C 0.000000 -0.000000 0.000000 0.000298 -0.110119 -0.000000 26 C 0.000267 0.000000 0.000000 0.000000 0.000000 0.004863 27 C 0.000156 -0.000000 0.000000 -0.000046 0.000000 -0.008727 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 -0.001010 0.014380 0.000000 0.003172 -0.000011 0.003706 33 H -0.001738 0.000144 0.000000 -0.000387 -0.037390 0.001778 34 H 0.001321 0.012457 0.000000 0.003448 -0.033414 0.000138 35 H 0.000225 -0.000002 -0.000000 0.007530 -0.000002 0.007239 36 H -0.000179 0.000010 0.000000 -0.000334 -0.000001 0.000256 37 H 0.001080 -0.000000 0.000000 0.000186 0.000001 -0.000304 38 H 0.000011 0.000002 0.000000 0.286990 -0.008804 0.000028 39 H 0.000000 -0.000019 -0.000022 0.020307 0.000057 -0.000000 40 H 0.000000 -0.000420 -0.001602 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000956 0.000004 -0.000001 0.000000 42 H -0.000000 0.000272 0.000000 0.000001 -0.040503 -0.000000 43 H -0.028789 0.000000 -0.000000 -0.000000 0.000000 0.003857 44 H 0.000000 -0.000000 0.000000 0.000006 0.004931 -0.000000 45 H -0.000024 0.000000 0.000000 0.000000 -0.000000 0.000017 46 H 0.000125 -0.000000 -0.000000 0.000202 -0.000000 0.017664 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 -0.002100 -0.064986 0.002612 2 F -0.000003 0.000002 0.000000 0.001051 -0.006714 -0.003757 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.019349 -0.000018 -0.000000 0.224988 -0.064976 -0.044652 5 N 0.258778 -0.075721 0.000000 -0.036687 0.003814 0.226408 6 N 0.000003 0.000000 -0.000000 -0.003322 -0.063587 -0.003259 7 N 6.841409 -0.065188 0.000000 -0.000250 -0.000012 -0.057378 8 N -0.065188 6.763446 0.000000 -0.000184 0.000001 0.005373 9 N 0.000000 0.000000 6.735088 -0.000000 0.000000 0.000000 10 C -0.000250 -0.000184 -0.000000 4.954943 0.347809 0.338104 11 C -0.000012 0.000001 0.000000 0.347809 5.163820 -0.055379 12 C -0.057378 0.005373 0.000000 0.338104 -0.055379 5.067020 13 C -0.001208 -0.000387 0.000000 0.282719 -0.067739 -0.070799 14 C -0.000001 -0.000000 -0.000000 -0.046695 0.354753 0.005374 15 C -0.000022 -0.000000 0.000000 -0.040664 0.321229 -0.008169 16 C -0.000029 -0.000050 0.000000 -0.050706 -0.000290 -0.004425 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 0.458334 -0.000000 0.002386 -0.000009 -0.000001 0.000000 44 H -0.000000 0.492848 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002386 -0.000000 0.527871 -0.000129 -0.004161 0.000014 46 H -0.000009 -0.000000 -0.000129 0.516952 0.000014 -0.004171 47 H -0.000001 -0.000000 -0.004161 0.000014 0.512111 -0.000128 48 H 0.000000 0.000000 0.000014 -0.004171 -0.000128 0.513782 Mulliken charges: 1 1 S 0.316034 2 F -0.299027 3 F -0.297946 4 O -0.583012 5 N -0.290613 6 N -0.468233 7 N -0.327967 8 N -0.518125 9 N -0.534429 10 C 0.213376 11 C -0.153158 12 C -0.112694 13 C -0.017046 14 C -0.383748 15 C 0.032092 16 C 0.342954 17 C -0.152596 18 C 0.255169 19 C -0.242614 20 C -0.193824 21 C 0.279083 22 C -0.395146 23 C 0.361223 24 C 0.047271 25 C 0.209148 26 C -0.157490 27 C -0.147744 28 C -0.117721 29 C -0.111068 30 C 0.028932 31 C 0.278775 32 H 0.166427 33 H 0.199318 34 H 0.186208 35 H 0.161701 36 H 0.146170 37 H 0.147732 38 H 0.351492 39 H 0.163757 40 H 0.181700 41 H 0.168381 42 H 0.201842 43 H 0.206338 44 H 0.178058 45 H 0.162311 46 H 0.168465 47 H 0.175694 48 H 0.174550 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.316034 2 F -0.299027 3 F -0.297946 4 O -0.231520 5 N -0.290613 6 N -0.468233 7 N -0.327967 8 N -0.518125 9 N -0.534429 10 C 0.213376 11 C 0.013269 12 C 0.272833 13 C -0.017046 14 C 0.071855 15 C 0.032092 16 C 0.342954 17 C 0.011161 18 C 0.255169 19 C -0.060914 20 C -0.025443 21 C 0.480925 22 C -0.188808 23 C 0.361223 24 C 0.047271 25 C 0.387205 26 C 0.004820 27 C 0.020721 28 C 0.057973 29 C 0.063483 30 C 0.028932 31 C 0.278775 Electronic spatial extent (au): = 17420.9313 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4337 Y= -3.3054 Z= 5.5742 Tot= 8.4571 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.5929 YY= -190.3275 ZZ= -164.7475 XY= -4.0776 XZ= 26.1697 YZ= -6.0237 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3703 YY= 11.8951 ZZ= 37.4751 XY= -4.0776 XZ= 26.1697 YZ= -6.0237 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -632.2584 YYY= 10.7819 ZZZ= -34.4231 XYY= 11.1625 XXY= -135.1809 XXZ= 231.1089 XZZ= -26.5988 YZZ= 14.8367 YYZ= -37.0384 XYZ= 27.2381 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25712.2891 YYYY= -2957.0793 ZZZZ= -1933.5375 XXXY= -599.8085 XXXZ= 1720.3498 YYYX= 388.3795 YYYZ= 11.7238 ZZZX= 55.4699 ZZZY= 123.4911 XXYY= -3888.8986 XXZZ= -3373.8842 YYZZ= -812.3544 XXYZ= 81.6311 YYXZ= 63.6007 ZZXY= -39.7082 N-N= 3.094421256682D+03 E-N=-1.038850190283D+04 KE= 1.781205544111D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RPBE1PBE\6-31G(d,p)\C22H17F2N5 O1S1\JACOL\26-Jun-2023\0\\# PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=methanol)\\gaussian input\\0,1\S,0.75 05704153,-1.7017666471,2.5613152878\F,-3.5642481193,-1.1356610594,1.72 84217717\F,-6.9988000155,-1.09280707,-1.4435648248\O,-0.8647507152,0.2 962830616,-1.2499563308\N,-2.135523002,2.0319537961,0.7422443416\N,1.5 509255937,-1.020041905,0.2271419008\N,-1.8334663708,2.739982244,-0.366 2448727\N,-3.5152549335,3.7298791809,0.7590688963\N,8.6591980184,0.911 9543693,-1.6779584451\C,-1.5548813365,-0.2070526611,-0.1351839474\C,-0 .8841280208,-1.5602598488,0.2551572233\C,-1.4339734698,0.7987803904,1. 0323679571\C,-3.0299248057,-0.4506487981,-0.4761272883\C,-0.8016055452 ,-2.5047017062,-0.9451682719\C,0.4796662481,-1.3819212271,0.8653185552 \C,-3.9623197,-0.898760294,0.4600033342\C,-3.507815444,-0.232450836,-1 .7697839534\C,2.6508970887,-0.9657553762,1.0529431959\C,-5.2970081388, -1.1220840758,0.1669302622\C,-4.8389411966,-0.4426943555,-2.1151103698 \C,-3.1397588693,2.6326015604,1.3968974724\C,2.4021108806,-1.304613027 6,2.3599560212\C,-5.7124627208,-0.8845005362,-1.134380062\C,3.94769690 84,-0.5667005593,0.4881873265\C,-2.6907433208,3.7459448137,-0.31301087 36\C,5.1109168418,-0.5191621276,1.2710368941\C,4.0332881482,-0.2223908 157,-0.8685459616\C,6.3229422625,-0.1399313394,0.7199623604\C,5.240456 9121,0.158363398,-1.4314312853\C,6.3947123274,0.2018078594,-0.63825976 7\C,7.6430258354,0.5933054478,-1.2114465817\H,-1.5254641647,-2.0121658 286,1.0180823364\H,-0.3767829752,1.0297776763,1.1865665171\H,-1.850132 017,0.392413521,1.9541406355\H,-0.1465941719,-2.0871294879,-1.71124864 86\H,-1.7925784008,-2.6652289693,-1.3774182392\H,-0.4014487731,-3.4726 497972,-0.6326759574\H,-1.0663515777,1.2501745108,-1.3058973393\H,-2.8 016477036,0.105032812,-2.52001345\H,-5.9840637831,-1.4688443305,0.9295 271099\H,-5.1974999615,-0.2701921639,-3.1235734716\H,-3.5524666448,2.2 46633803,2.3186924869\H,3.0847332501,-1.3443588842,3.196726821\H,-2.71 2113447,4.5139279981,-1.0741366427\H,5.0764202113,-0.7815475039,2.3231 614785\H,3.1348917604,-0.2578568435,-1.4742277071\H,7.2162619456,-0.10 70508769,1.3343573006\H,5.2956316967,0.4229285094,-2.4820691955\\Versi on=ES64L-G16RevA.03\HF=-1793.750855\RMSD=9.420e-10\RMSF=1.525e-06\Dipo le=-2.1377947,-1.300426,2.1930507\Quadrupole=-36.7055877,8.8437347,27. 861853,-3.0315793,19.456548,-4.4785061\PG=C01 [X(C22H17F2N5O1S1)]\\@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 1 days 1 hours 3 minutes 51.3 seconds. Elapsed time: 0 days 6 hours 16 minutes 26.6 seconds. File lengths (MBytes): RWF= 399 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 26 01:21:49 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/6-31G(d,p) Fr eq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-13,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-10416.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7505704153,-1.7017666471,2.5613152878 F,0,-3.5642481193,-1.1356610594,1.7284217717 F,0,-6.9988000155,-1.09280707,-1.4435648248 O,0,-0.8647507152,0.2962830616,-1.2499563308 N,0,-2.135523002,2.0319537961,0.7422443416 N,0,1.5509255937,-1.020041905,0.2271419008 N,0,-1.8334663708,2.739982244,-0.3662448727 N,0,-3.5152549335,3.7298791809,0.7590688963 N,0,8.6591980184,0.9119543693,-1.6779584451 C,0,-1.5548813365,-0.2070526611,-0.1351839474 C,0,-0.8841280208,-1.5602598488,0.2551572233 C,0,-1.4339734698,0.7987803904,1.0323679571 C,0,-3.0299248057,-0.4506487981,-0.4761272883 C,0,-0.8016055452,-2.5047017062,-0.9451682719 C,0,0.4796662481,-1.3819212271,0.8653185552 C,0,-3.9623197,-0.898760294,0.4600033342 C,0,-3.507815444,-0.232450836,-1.7697839534 C,0,2.6508970887,-0.9657553762,1.0529431959 C,0,-5.2970081388,-1.1220840758,0.1669302622 C,0,-4.8389411966,-0.4426943555,-2.1151103698 C,0,-3.1397588693,2.6326015604,1.3968974724 C,0,2.4021108806,-1.3046130276,2.3599560212 C,0,-5.7124627208,-0.8845005362,-1.134380062 C,0,3.9476969084,-0.5667005593,0.4881873265 C,0,-2.6907433208,3.7459448137,-0.3130108736 C,0,5.1109168418,-0.5191621276,1.2710368941 C,0,4.0332881482,-0.2223908157,-0.8685459616 C,0,6.3229422625,-0.1399313394,0.7199623604 C,0,5.2404569121,0.158363398,-1.4314312853 C,0,6.3947123274,0.2018078594,-0.638259767 C,0,7.6430258354,0.5933054478,-1.2114465817 H,0,-1.5254641647,-2.0121658286,1.0180823364 H,0,-0.3767829752,1.0297776763,1.1865665171 H,0,-1.850132017,0.392413521,1.9541406355 H,0,-0.1465941719,-2.0871294879,-1.7112486486 H,0,-1.7925784008,-2.6652289693,-1.3774182392 H,0,-0.4014487731,-3.4726497972,-0.6326759574 H,0,-1.0663515777,1.2501745108,-1.3058973393 H,0,-2.8016477036,0.105032812,-2.52001345 H,0,-5.9840637831,-1.4688443305,0.9295271099 H,0,-5.1974999615,-0.2701921639,-3.1235734716 H,0,-3.5524666448,2.246633803,2.3186924869 H,0,3.0847332501,-1.3443588842,3.196726821 H,0,-2.712113447,4.5139279981,-1.0741366427 H,0,5.0764202113,-0.7815475039,2.3231614785 H,0,3.1348917604,-0.2578568435,-1.4742277071 H,0,7.2162619456,-0.1070508769,1.3343573006 H,0,5.2956316967,0.4229285094,-2.4820691955 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.747 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7105 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3504 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3393 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4044 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9766 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3496 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4481 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3408 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2984 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3765 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3228 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3236 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3526 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1627 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.56 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5458 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5334 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5296 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5047 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0943 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0931 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0899 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3952 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3963 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.091 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.093 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.093 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3846 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3912 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0842 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.373 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4697 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3865 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0834 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3857 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0841 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0812 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0806 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4029 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4024 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0815 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3844 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0849 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3853 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0841 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4024 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0847 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4012 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0848 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4283 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.595 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 107.1037 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.1916 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.4901 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.2778 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.0508 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.7604 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.6429 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.3511 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.1412 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.6799 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 109.9879 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.3567 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.2762 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.2513 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 112.8538 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.3005 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.0298 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.8888 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.3026 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 111.4008 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.4729 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.5748 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.6454 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.4878 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.1942 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 123.0042 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.6917 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.3037 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.3101 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.6169 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 110.0107 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8357 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.6567 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.3566 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.5934 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.8315 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.5588 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.3145 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.0446 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.6409 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.2668 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.8301 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.9014 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.6182 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.0308 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.351 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.3774 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 120.925 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.6976 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4042 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.5552 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.0405 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.4 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.8356 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.7628 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.1407 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.6786 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.1804 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.5427 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.451 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.0063 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.7618 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.4918 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.7464 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.7044 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.637 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.6579 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.8685 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.4374 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.694 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.9156 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.8108 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.2736 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.8075 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.2558 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.9367 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.7592 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.3224 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.9185 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.9028 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.012 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.0852 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9961 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 180.0014 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.4025 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 179.0141 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.2225 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.944 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -161.0265 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -41.8488 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 79.6919 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 177.9215 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.0069 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -56.4287 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 63.1072 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) -178.8965 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 120.9941 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -119.47 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -1.4737 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.3033 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.8798 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -177.9404 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 2.483 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.4611 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.9955 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.2887 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.7652 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.2943 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.9842 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.4478 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.9963 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4698 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8151 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -52.9311 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 71.3126 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -171.3313 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.5639 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -47.3202 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 70.036 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 67.1956 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -168.5607 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -51.2046 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 66.8489 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -52.5844 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -172.9644 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -175.6246 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 64.942 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -55.4379 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -54.9362 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -174.3696 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 65.2505 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.3604 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 2.8687 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 64.5748 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -115.1961 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -56.4909 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 123.7382 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.5662 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -55.9017 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.5786 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -61.2596 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 178.2725 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 58.5956 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.6028 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.9293 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.7476 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 109.902 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -71.6621 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -125.1867 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 53.2492 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -6.8618 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 171.5741 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) -0.1007 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.9513 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.6796 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.2684 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.9939 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.4826 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.2204 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.3031 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.8291 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.1721 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.12 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.8788 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.0314 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9582 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.4825 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4443 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.0189 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) 179.8341 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) -179.9227 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) -0.1075 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -178.6413 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 1.3736 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 1.298 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -178.6872 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9934 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0889 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) 0.0054 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) -179.9123 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9518 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.1311 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1202 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.7968 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.9692 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.1229 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.016 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.8918 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.9851 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) 0.0428 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.0005 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.9428 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.0216 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.974 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.8878 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.0646 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) -0.0091 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.9889 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9324 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0474 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) 0.0117 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9806 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.9643 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.0281 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.0035 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) 179.9958 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9834 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0243 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701767 2.561315 2 9 0 -3.564248 -1.135661 1.728422 3 9 0 -6.998800 -1.092807 -1.443565 4 8 0 -0.864751 0.296283 -1.249956 5 7 0 -2.135523 2.031954 0.742244 6 7 0 1.550926 -1.020042 0.227142 7 7 0 -1.833466 2.739982 -0.366245 8 7 0 -3.515255 3.729879 0.759069 9 7 0 8.659198 0.911954 -1.677958 10 6 0 -1.554881 -0.207053 -0.135184 11 6 0 -0.884128 -1.560260 0.255157 12 6 0 -1.433973 0.798780 1.032368 13 6 0 -3.029925 -0.450649 -0.476127 14 6 0 -0.801606 -2.504702 -0.945168 15 6 0 0.479666 -1.381921 0.865319 16 6 0 -3.962320 -0.898760 0.460003 17 6 0 -3.507815 -0.232451 -1.769784 18 6 0 2.650897 -0.965755 1.052943 19 6 0 -5.297008 -1.122084 0.166930 20 6 0 -4.838941 -0.442694 -2.115110 21 6 0 -3.139759 2.632602 1.396897 22 6 0 2.402111 -1.304613 2.359956 23 6 0 -5.712463 -0.884501 -1.134380 24 6 0 3.947697 -0.566701 0.488187 25 6 0 -2.690743 3.745945 -0.313011 26 6 0 5.110917 -0.519162 1.271037 27 6 0 4.033288 -0.222391 -0.868546 28 6 0 6.322942 -0.139931 0.719962 29 6 0 5.240457 0.158363 -1.431431 30 6 0 6.394712 0.201808 -0.638260 31 6 0 7.643026 0.593305 -1.211447 32 1 0 -1.525464 -2.012166 1.018082 33 1 0 -0.376783 1.029778 1.186567 34 1 0 -1.850132 0.392414 1.954141 35 1 0 -0.146594 -2.087129 -1.711249 36 1 0 -1.792578 -2.665229 -1.377418 37 1 0 -0.401449 -3.472650 -0.632676 38 1 0 -1.066352 1.250175 -1.305897 39 1 0 -2.801648 0.105033 -2.520013 40 1 0 -5.984064 -1.468844 0.929527 41 1 0 -5.197500 -0.270192 -3.123573 42 1 0 -3.552467 2.246634 2.318692 43 1 0 3.084733 -1.344359 3.196727 44 1 0 -2.712113 4.513928 -1.074137 45 1 0 5.076420 -0.781548 2.323161 46 1 0 3.134892 -0.257857 -1.474228 47 1 0 7.216262 -0.107051 1.334357 48 1 0 5.295632 0.422929 -2.482069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430784 0.000000 3 F 8.744292 4.675413 0.000000 4 O 4.596440 4.267140 6.292346 0.000000 5 N 5.057591 3.612144 6.180077 2.931941 0.000000 6 N 2.560016 5.332186 8.711737 3.122503 4.813513 7 N 5.914135 4.733270 6.521623 2.773269 1.349552 8 N 7.137796 4.961404 6.343893 4.780265 2.187897 9 N 9.346088 12.853357 15.787556 9.553420 11.119253 10 C 3.849725 2.893595 5.668569 1.404402 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835002 12 C 3.655496 2.960511 6.377746 2.405311 1.448123 13 C 5.008343 2.369553 4.135248 2.417581 2.906493 14 C 3.917829 4.080999 6.375505 2.818226 5.020751 15 C 1.747025 4.142322 7.832113 3.016325 4.302198 16 C 5.222228 1.350359 3.589072 3.734572 3.464958 17 C 6.249093 3.613366 3.610208 2.745100 3.649795 18 C 2.535378 6.254052 9.968217 4.388151 5.656201 19 C 6.530109 2.332573 2.343213 4.864590 4.502658 20 C 7.395733 4.108258 2.353425 4.133856 4.647239 21 C 5.939468 3.806560 6.069522 4.199986 1.340835 22 C 1.710515 6.002068 10.143410 5.125107 5.860016 23 C 7.489785 3.587972 1.339272 4.990783 4.982160 24 C 3.975909 7.634868 11.128084 5.188982 6.619903 25 C 7.055633 5.362885 6.576551 4.014011 2.087965 26 C 4.698510 8.709062 12.423501 6.536739 7.700565 27 C 4.972800 8.080895 11.081301 4.940170 6.762466 28 C 6.072993 9.988243 13.529880 7.465507 8.732881 29 C 6.289769 9.443622 12.303048 6.109461 7.914562 30 C 6.761451 10.323318 13.480012 7.285801 8.832901 31 C 8.185782 11.714740 14.740418 8.513047 10.075050 32 H 2.767354 2.330125 6.071436 3.302950 4.099166 33 H 3.259171 3.891358 7.434653 2.590901 2.072425 34 H 3.393804 2.307413 6.345003 3.353573 2.058697 35 H 4.382717 4.941354 6.929145 2.531639 5.190599 36 H 4.786386 3.889040 5.438900 3.106069 5.164698 37 H 3.829459 4.586894 7.060187 3.847147 5.932797 38 H 5.193313 4.597694 6.379848 0.976566 2.439096 39 H 6.457761 4.491112 4.495514 2.324046 3.846956 40 H 6.933418 2.569971 2.608191 5.837224 5.205951 41 H 8.351461 5.192148 2.596884 4.754372 5.442438 42 H 5.845071 3.433435 6.097841 4.874725 2.130494 43 H 2.445364 6.812373 11.102848 6.169532 6.683939 44 H 7.990091 6.363829 7.067364 4.607840 3.129200 45 H 4.429051 8.668348 12.652907 7.016153 7.901089 46 H 4.904638 7.477030 10.168077 4.044071 6.158998 47 H 6.771537 10.836638 14.517457 8.493770 9.611546 48 H 7.113905 9.932518 12.430969 6.283666 8.258766 6 7 8 9 10 6 N 0.000000 7 N 5.093525 0.000000 8 N 6.964975 2.252696 0.000000 9 N 7.608519 10.731183 12.731736 0.000000 10 C 3.230831 2.969177 4.488005 10.390368 0.000000 11 C 2.494415 4.447411 5.929783 10.046086 1.559951 12 C 3.586938 2.425691 3.605241 10.451353 1.545800 13 C 4.669367 3.409357 4.386122 11.829483 1.533406 14 C 3.018763 5.376486 7.009873 10.085501 2.550037 15 C 1.298392 4.884406 6.488543 8.867630 2.553567 16 C 5.519493 4.295946 4.659787 12.928738 2.574581 17 C 5.495350 3.689001 4.700554 12.221060 2.546864 18 C 1.376529 5.987996 7.756080 6.861727 4.435747 19 C 6.848959 5.214974 5.202578 14.223805 3.864203 20 C 6.830071 4.713899 5.236738 13.572986 3.841964 21 C 6.059097 2.196953 1.323571 12.313844 3.594822 22 C 2.313956 6.459956 7.932476 7.769753 4.805013 23 C 7.391138 5.364095 5.450263 14.493701 4.329297 24 C 2.453197 6.714615 8.615662 5.392295 5.549442 25 C 6.402980 1.322769 1.352565 11.777765 4.116794 26 C 3.743546 7.843926 9.629502 4.830628 6.819658 27 C 2.828233 6.591416 8.674680 4.831245 5.636106 28 C 4.877459 8.717841 10.571995 3.509213 7.924385 29 C 4.213329 7.605246 9.706519 3.509482 6.927511 30 C 5.069922 8.615059 10.611657 2.590980 7.975982 31 C 6.464218 9.753281 11.757051 1.162659 9.295182 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972931 2.730925 4.162128 9.479891 2.159789 34 H 4.067524 3.300840 3.916568 11.131401 2.193584 35 H 2.788836 5.287304 7.161559 9.302558 2.828770 36 H 4.057126 5.499132 6.959138 11.051072 2.764467 37 H 3.250590 6.381102 7.969264 10.119915 3.498861 38 H 3.788698 1.921182 4.050944 9.738539 1.932031 39 H 5.268543 3.538227 4.939750 11.520033 2.709102 40 H 7.580952 6.051504 5.757673 15.062945 4.726879 41 H 7.571712 5.289682 5.822837 13.981965 4.712020 42 H 6.410177 3.226026 2.152633 12.918179 4.004052 43 H 3.358003 7.318832 8.674671 7.741328 5.824184 44 H 7.105748 2.102383 2.149514 11.943431 4.950604 45 H 4.108441 8.208569 9.829356 5.631448 7.095609 46 H 2.446331 5.907559 8.069331 5.650480 4.877457 47 H 5.844272 9.638217 11.411330 3.492060 8.893959 48 H 4.841984 7.789062 9.953523 3.492752 7.268719 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529563 3.901735 3.066682 0.000000 15 C 1.504671 2.906094 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395172 3.813616 4.486531 17 C 3.570322 3.635425 1.396258 3.628593 4.915797 18 C 3.672370 4.449739 5.905517 4.275579 2.218702 19 C 4.435459 4.400198 2.450309 4.832912 5.824537 20 C 4.744225 4.800175 2.441079 4.681957 6.168686 21 C 4.896073 2.530906 3.609255 6.110983 5.431317 22 C 3.910869 4.571903 6.187054 4.756875 2.436331 23 C 5.069544 5.082686 2.795985 5.174686 6.526001 24 C 4.938420 5.578803 7.044897 5.325996 3.582464 25 C 5.634047 3.474952 4.213437 6.560415 6.142879 26 C 6.168992 6.680533 8.326499 6.619052 4.728366 27 C 5.218581 5.877688 7.077787 5.347056 4.120561 28 C 7.360383 7.819752 9.434156 7.689212 5.975579 29 C 6.580941 7.143421 8.347617 6.620792 5.505694 30 C 7.542188 8.027185 9.448586 7.694568 6.305293 31 C 8.916340 9.352478 10.749066 8.998908 7.715452 32 H 1.094343 2.812471 2.633325 2.149632 2.107390 33 H 2.798788 1.093064 3.463434 4.149375 2.579340 34 H 2.762724 1.089948 2.829994 4.230683 3.124381 35 H 2.165248 4.184884 3.537964 1.091002 2.743760 36 H 2.170609 4.234977 2.692158 1.092994 3.440907 37 H 2.162975 4.699318 4.008227 1.093024 2.718731 38 H 3.220037 2.409645 2.727075 3.781443 3.745968 39 H 3.761868 3.869268 2.130343 3.645685 4.943534 40 H 5.145141 5.084882 3.426299 5.607616 6.464633 41 H 5.628967 5.707774 3.426356 5.390953 7.026907 42 H 5.086320 2.870353 3.919107 6.387113 5.615764 43 H 4.944826 5.449423 7.188715 5.797010 3.496176 44 H 6.481073 4.457951 5.010553 7.275152 6.979254 45 H 6.356978 6.822669 8.582444 6.942797 4.859619 46 H 4.565035 5.317333 6.248067 4.563357 3.713115 47 H 8.300169 8.702775 10.410584 8.673590 6.872191 48 H 7.043783 7.601323 8.608242 6.936093 6.136449 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640083 6.814343 0.000000 19 C 1.384615 2.782718 7.998666 0.000000 20 C 2.758201 1.391168 8.149100 2.424687 0.000000 21 C 3.744982 4.286241 6.826285 4.501578 4.967783 22 C 6.654360 7.289137 1.372954 8.007441 8.555814 23 C 2.367544 2.385241 8.645043 1.386527 1.385664 24 C 7.917034 7.797103 1.469654 9.266943 9.165017 25 C 4.877268 4.314792 7.252522 5.542623 5.040537 26 C 9.117318 9.143924 2.509723 10.483676 10.510543 27 C 8.133404 7.594773 2.481072 9.430593 8.962082 28 C 10.316492 10.141558 3.778462 11.674490 11.520284 29 C 9.454424 8.763532 3.760529 10.734639 10.120423 30 C 10.473087 9.976421 4.270776 11.793954 11.348632 31 C 11.819647 11.195306 5.699077 13.125813 12.557444 32 H 2.736675 3.856073 4.305599 3.967524 4.822786 33 H 4.135605 4.487382 3.628616 5.466149 5.742830 34 H 2.891524 4.123831 4.787070 4.167587 5.117537 35 H 4.548221 3.839410 4.089522 5.566474 4.988526 36 H 3.347284 3.002399 5.342223 4.128842 3.842418 37 H 4.527544 4.630488 4.294490 5.489174 5.574009 38 H 4.015340 2.893806 4.928733 5.069052 4.213438 39 H 3.351904 1.084164 6.606274 3.866821 2.148143 40 H 2.152417 3.866103 8.650484 1.083440 3.410881 41 H 3.842238 2.165457 8.917647 3.400447 1.084121 42 H 3.676440 4.781579 7.099527 4.361395 5.342856 43 H 7.572923 8.328521 2.219766 8.915305 9.581922 44 H 5.763141 4.862631 7.956964 6.323493 5.493189 45 H 9.229513 9.525902 2.744185 10.600628 10.868646 46 H 7.383930 6.649328 2.668701 8.633494 8.001682 47 H 11.240640 11.165001 4.653936 12.608533 12.543501 48 H 9.803689 8.856498 4.628107 11.027614 10.178091 21 22 23 24 25 21 C 0.000000 22 C 6.865964 0.000000 23 C 5.039462 8.844952 0.000000 24 C 7.829005 2.537099 9.800633 0.000000 25 C 2.089243 7.654414 5.589853 7.956740 0.000000 26 C 8.833069 3.023294 11.093469 1.402923 9.031403 27 C 8.045857 3.775602 9.771833 1.402355 7.827446 28 C 9.883719 4.406697 12.200162 2.424385 9.869833 29 C 9.184188 4.956927 11.006464 2.425259 8.776420 30 C 10.047724 5.215311 12.165931 2.801316 9.757674 31 C 11.279656 6.619985 13.437222 4.229637 10.841269 32 H 4.931867 4.210356 4.841041 5.685565 6.023747 33 H 3.201143 3.814246 6.125417 4.662360 3.870492 34 H 2.644258 4.596320 5.107550 6.056710 4.134341 35 H 6.394956 4.866512 5.723459 4.890035 6.515560 36 H 6.130149 5.780542 4.312256 6.390232 6.560702 37 H 6.992253 4.638553 5.929342 5.349387 7.579655 38 H 3.676306 5.656470 5.115917 5.626763 3.139003 39 H 4.673876 7.271885 3.372240 7.419848 4.259037 40 H 5.013019 8.508879 2.162160 9.982410 6.291573 41 H 5.752840 9.428319 2.144633 9.837040 5.505674 42 H 1.081205 6.933257 5.137441 8.216937 3.149026 43 H 7.602625 1.080619 9.816344 2.947142 8.460826 44 H 3.135009 8.473707 6.176468 8.520957 1.081465 45 H 8.945389 2.725231 11.329836 2.165019 9.368907 46 H 7.481267 4.041489 8.876027 2.146418 7.163580 47 H 10.712459 5.065773 13.185257 3.407462 10.756772 48 H 9.543838 5.899328 11.167085 3.408624 8.917928 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787952 0.000000 29 C 2.789114 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401183 0.000000 31 C 3.716434 3.716604 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074133 7.515917 8.388942 33 H 5.702736 5.023957 6.817056 6.258327 7.061776 34 H 7.053638 6.554401 8.282858 7.860873 8.644902 35 H 6.244515 4.653903 7.180339 5.843018 7.012790 36 H 7.699231 6.337754 8.754302 7.578864 8.706204 37 H 6.537078 5.503336 7.625882 6.756728 7.725896 38 H 6.923134 5.325979 7.787051 6.401847 7.563880 39 H 8.796042 7.039240 9.685845 8.115621 9.387406 40 H 11.140786 10.253490 12.380320 11.584981 12.589008 41 H 11.208838 9.502362 12.145383 10.582908 11.865031 42 H 9.154312 8.590591 10.284714 9.784672 10.576921 43 H 2.914559 4.322616 4.251001 5.322139 5.296576 44 H 9.593312 8.244721 10.320341 9.074248 10.085566 45 H 1.084897 3.404082 2.129727 3.873927 3.387462 46 H 3.392556 1.084078 3.871956 2.146736 3.396552 47 H 2.146235 3.872649 1.084704 3.409375 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382023 3.255960 0.000000 34 H 10.009063 2.600695 1.779371 0.000000 35 H 8.253043 3.058782 4.262092 4.741862 0.000000 36 H 9.983798 2.497251 4.715036 4.522364 1.776205 37 H 9.032195 2.474152 4.856141 4.871244 1.774242 38 H 8.734624 4.031691 2.595468 3.460912 3.485378 39 H 10.537645 4.316167 4.524805 4.583233 3.536804 40 H 13.947537 4.492455 6.144166 4.647957 6.436771 41 H 13.010802 5.802726 6.595949 6.117769 5.550457 42 H 11.854722 4.892617 3.584329 2.543418 6.828023 43 H 6.630578 5.142604 4.653962 5.377108 5.922956 44 H 11.073348 6.955244 4.764856 5.186555 7.110679 45 H 4.579426 6.841237 5.857489 7.035019 6.727621 46 H 4.595302 5.568494 4.590173 6.084983 3.764381 47 H 2.674648 8.952501 7.679098 9.101269 8.210242 48 H 2.674653 8.044134 6.782584 8.410876 6.042547 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982826 4.816679 0.000000 39 H 3.161976 4.703489 2.407630 0.000000 40 H 4.931722 6.133621 6.047651 4.950171 0.000000 41 H 4.514283 6.281912 4.762546 2.499037 4.299195 42 H 6.394125 7.165870 4.506812 5.344461 4.652658 43 H 6.815840 5.598876 6.651070 8.332547 9.348731 44 H 7.244158 8.325832 3.662558 4.640790 7.107313 45 H 8.026561 6.781302 7.418329 9.290120 11.169105 46 H 5.484959 4.852711 4.466871 6.038862 9.507885 47 H 9.749729 8.557219 8.798562 10.735906 13.276557 48 H 7.810230 7.145104 6.522465 8.103606 11.935214 41 42 43 44 45 41 H 0.000000 42 H 6.217621 0.000000 43 H 10.473558 7.597276 0.000000 44 H 5.767594 4.166306 9.282415 0.000000 45 H 11.639667 9.144812 2.246484 10.012240 0.000000 46 H 8.494071 8.085758 4.795917 7.557610 4.296970 47 H 13.190953 11.066809 4.697753 11.212802 2.451857 48 H 10.535547 10.230448 6.345085 9.101787 4.958736 46 47 48 46 H 0.000000 47 H 4.956660 0.000000 48 H 2.479518 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760240 0.0623323 0.0596374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4212566817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10416.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3433 3173. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75085498 A.U. after 1 cycles NFock= 1 Conv=0.92D-09 -V/T= 2.0070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13567682D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 4.14D+02 1.03D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 6.66D+01 1.74D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 8.27D-01 1.64D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 3.95D-03 7.61D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 9.69D-06 2.40D-04. 135 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.71D-08 1.29D-05. 48 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 2.38D-11 3.72D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.64D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 906 with 147 vectors. Isotropic polarizability for W= 0.000000 368.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08484 -24.81515 -24.80519 -19.22957 -14.50660 Alpha occ. eigenvalues -- -14.44228 -14.41128 -14.40873 -14.40426 -10.33953 Alpha occ. eigenvalues -- -10.33567 -10.32511 -10.31558 -10.31264 -10.29498 Alpha occ. eigenvalues -- -10.29278 -10.28920 -10.28868 -10.28845 -10.27975 Alpha occ. eigenvalues -- -10.27468 -10.26767 -10.26680 -10.26597 -10.26169 Alpha occ. eigenvalues -- -10.25902 -10.25800 -10.25621 -10.25473 -10.25090 Alpha occ. eigenvalues -- -10.22730 -8.05342 -5.99034 -5.98673 -5.98418 Alpha occ. eigenvalues -- -1.27231 -1.26572 -1.13165 -1.06903 -1.00904 Alpha occ. eigenvalues -- -0.94754 -0.94261 -0.90795 -0.90677 -0.88433 Alpha occ. eigenvalues -- -0.85347 -0.83590 -0.82563 -0.79793 -0.79159 Alpha occ. eigenvalues -- -0.78981 -0.77092 -0.75371 -0.69650 -0.68091 Alpha occ. eigenvalues -- -0.66275 -0.66139 -0.65930 -0.64788 -0.62869 Alpha occ. eigenvalues -- -0.62163 -0.60941 -0.58720 -0.58007 -0.56705 Alpha occ. eigenvalues -- -0.56179 -0.55677 -0.53968 -0.53627 -0.51712 Alpha occ. eigenvalues -- -0.51358 -0.50401 -0.49669 -0.49305 -0.48641 Alpha occ. eigenvalues -- -0.48290 -0.47504 -0.46649 -0.46371 -0.45787 Alpha occ. eigenvalues -- -0.45439 -0.45111 -0.44870 -0.44645 -0.44126 Alpha occ. eigenvalues -- -0.43033 -0.41966 -0.41849 -0.40709 -0.40460 Alpha occ. eigenvalues -- -0.39263 -0.39063 -0.38639 -0.38207 -0.37830 Alpha occ. eigenvalues -- -0.37601 -0.37474 -0.37271 -0.36852 -0.36047 Alpha occ. eigenvalues -- -0.35070 -0.34052 -0.31924 -0.31242 -0.30873 Alpha occ. eigenvalues -- -0.30490 -0.29715 -0.29049 -0.28632 -0.28421 Alpha occ. eigenvalues -- -0.27604 -0.26143 -0.24072 Alpha virt. eigenvalues -- -0.06344 -0.02819 -0.01325 -0.01125 -0.00259 Alpha virt. eigenvalues -- 0.00164 0.01809 0.03556 0.04013 0.04735 Alpha virt. eigenvalues -- 0.08700 0.09214 0.10510 0.11145 0.11298 Alpha virt. eigenvalues -- 0.12847 0.13302 0.13487 0.14361 0.15092 Alpha virt. eigenvalues -- 0.15317 0.15561 0.16032 0.16219 0.17204 Alpha virt. eigenvalues -- 0.17642 0.17994 0.18164 0.18794 0.18974 Alpha virt. eigenvalues -- 0.19423 0.20432 0.20668 0.21334 0.21867 Alpha virt. eigenvalues -- 0.22286 0.22634 0.23314 0.24141 0.24855 Alpha virt. eigenvalues -- 0.25557 0.25968 0.26617 0.27374 0.27997 Alpha virt. eigenvalues -- 0.29456 0.30595 0.30699 0.31370 0.32785 Alpha virt. eigenvalues -- 0.33625 0.33964 0.34961 0.35942 0.37331 Alpha virt. eigenvalues -- 0.38234 0.38847 0.39541 0.40792 0.41070 Alpha virt. eigenvalues -- 0.44064 0.44359 0.45472 0.45919 0.48878 Alpha virt. eigenvalues -- 0.49446 0.50667 0.50993 0.51619 0.52513 Alpha virt. eigenvalues -- 0.52670 0.53281 0.53397 0.53968 0.54719 Alpha virt. eigenvalues -- 0.54943 0.55146 0.55501 0.55709 0.56928 Alpha virt. eigenvalues -- 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0.000000 0.000000 -0.000000 0.000000 4 O -0.000000 0.003172 -0.000387 0.003448 0.007530 -0.000334 5 N -0.000000 -0.000011 -0.037390 -0.033414 -0.000002 -0.000001 6 N -0.000000 0.003706 0.001778 0.000138 0.007239 0.000256 7 N -0.000000 0.000006 0.000343 0.003854 0.000001 0.000000 8 N -0.000000 -0.000000 -0.000193 0.000230 0.000000 -0.000000 9 N 0.900454 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000000 -0.034299 -0.038569 -0.026551 -0.007707 -0.007029 11 C 0.000000 0.384142 -0.009479 -0.002183 -0.033100 -0.032714 12 C 0.000000 -0.004598 0.380869 0.371463 0.000206 0.000076 13 C 0.000000 -0.009383 0.006298 -0.005028 -0.000283 0.007843 14 C -0.000000 -0.033399 -0.000110 -0.000065 0.391446 0.382755 15 C 0.000000 -0.036584 0.004757 0.000577 -0.009903 0.006026 16 C 0.000000 -0.000091 0.000142 0.000533 -0.000021 0.000589 17 C -0.000000 0.000247 -0.000085 -0.000451 0.000390 0.001422 18 C -0.000001 -0.000087 0.000978 -0.000007 0.000072 -0.000002 19 C 0.000000 0.000094 0.000002 0.000277 0.000002 -0.000139 20 C -0.000000 0.000025 0.000001 0.000005 0.000001 -0.000024 21 C -0.000000 -0.000003 0.001579 -0.002275 -0.000000 0.000000 22 C -0.000000 0.000095 -0.000104 -0.000033 0.000031 0.000002 23 C 0.000000 -0.000021 -0.000000 -0.000009 -0.000000 -0.000003 24 C 0.001090 0.000003 -0.000024 0.000000 -0.000027 -0.000000 25 C 0.000000 0.000000 0.000168 -0.000265 -0.000000 -0.000000 26 C 0.004914 -0.000000 -0.000001 0.000000 -0.000000 0.000000 27 C 0.004597 0.000000 -0.000001 0.000000 -0.000019 0.000000 28 C -0.040253 0.000000 -0.000000 0.000000 -0.000000 0.000000 29 C -0.040598 0.000000 -0.000000 -0.000000 0.000001 0.000000 30 C 0.247946 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 C 4.653777 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000000 0.548060 0.000276 0.001876 0.004398 -0.002891 33 H -0.000000 0.000276 0.511327 -0.020279 0.000016 -0.000001 34 H -0.000000 0.001876 -0.020279 0.506543 -0.000001 -0.000002 35 H -0.000000 0.004398 0.000016 -0.000001 0.530458 -0.025729 36 H -0.000000 -0.002891 -0.000001 -0.000002 -0.025729 0.550319 37 H 0.000000 -0.004325 -0.000001 -0.000007 -0.027026 -0.026376 38 H 0.000000 -0.000181 0.000431 0.000096 -0.000146 -0.000050 39 H 0.000000 -0.000020 -0.000020 -0.000040 0.000044 0.000011 40 H 0.000000 0.000004 -0.000000 -0.000000 0.000000 -0.000001 41 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000003 42 H 0.000000 -0.000003 -0.000047 0.001577 -0.000000 -0.000000 43 H 0.000000 -0.000003 -0.000006 0.000000 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000003 0.000004 -0.000000 -0.000000 45 H -0.000196 0.000000 -0.000000 0.000000 0.000000 -0.000000 46 H -0.000180 0.000000 0.000010 -0.000000 0.000208 -0.000000 47 H -0.005081 -0.000000 0.000000 -0.000000 0.000000 0.000000 48 H -0.005244 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.001080 0.000011 0.000000 0.000000 0.000000 -0.000000 2 F -0.000000 0.000002 -0.000019 -0.000420 0.000001 0.000272 3 F 0.000000 0.000000 -0.000022 -0.001602 -0.000956 0.000000 4 O 0.000186 0.286990 0.020307 0.000000 0.000004 0.000001 5 N 0.000001 -0.008804 0.000057 0.000000 -0.000001 -0.040503 6 N -0.000304 0.000028 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.057419 0.000074 0.000000 -0.000001 0.002767 8 N 0.000000 0.000339 -0.000001 0.000000 0.000000 -0.028837 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004764 -0.029104 -0.012662 -0.000078 -0.000091 -0.000026 11 C -0.031702 0.006216 -0.000016 0.000002 0.000001 0.000007 12 C -0.000064 -0.008639 0.000531 0.000001 0.000001 0.001530 13 C 0.000021 -0.000209 -0.037721 0.005036 0.003553 0.000059 14 C 0.386693 -0.000030 0.000352 0.000000 -0.000001 -0.000000 15 C -0.002480 -0.000007 -0.000024 -0.000000 -0.000000 0.000000 16 C 0.000045 0.000024 0.004813 -0.028932 0.000257 0.000132 17 C 0.000006 0.000512 0.371285 -0.000183 -0.029888 0.000001 18 C -0.000068 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000152 0.364251 0.005327 -0.000009 20 C 0.000002 -0.000053 -0.027433 0.005186 0.374771 0.000002 21 C 0.000000 0.001244 -0.000000 0.000001 -0.000000 0.394028 22 C -0.000063 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.002859 -0.028783 -0.034765 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000386 0.000017 -0.000000 0.000000 0.005496 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.004325 -0.000181 -0.000020 0.000004 0.000000 -0.000003 33 H -0.000001 0.000431 -0.000020 -0.000000 -0.000000 -0.000047 34 H -0.000007 0.000096 -0.000040 -0.000000 0.000000 0.001577 35 H -0.027026 -0.000146 0.000044 0.000000 -0.000000 -0.000000 36 H -0.026376 -0.000050 0.000011 -0.000001 -0.000003 -0.000000 37 H 0.551877 0.000004 0.000007 0.000000 0.000000 0.000000 38 H 0.000004 0.343007 -0.000160 -0.000000 0.000001 -0.000019 39 H 0.000007 -0.000160 0.518124 0.000010 -0.004260 0.000000 40 H 0.000000 -0.000000 0.000010 0.503912 -0.000106 0.000003 41 H 0.000000 0.000001 -0.004260 -0.000106 0.517774 -0.000000 42 H 0.000000 -0.000019 0.000000 0.000003 -0.000000 0.461825 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000034 -0.000002 -0.000000 -0.000000 -0.000095 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000002 0.000003 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.028789 0.000000 -0.000024 0.000125 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000006 0.000000 0.000202 -0.000000 -0.000000 5 N 0.000000 0.004931 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003857 -0.000000 0.000017 0.017664 0.000001 -0.000003 7 N 0.000000 -0.046899 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.039779 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000520 0.000512 10 C 0.000001 0.000002 0.000000 0.000002 -0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000064 0.000000 0.000000 12 C 0.000000 -0.000126 0.000000 -0.000000 0.000000 -0.000000 13 C -0.000000 0.000004 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000012 -0.000000 -0.000000 15 C 0.002460 -0.000000 0.000001 -0.000429 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000010 -0.000000 0.000000 0.000000 0.000000 18 C -0.005008 0.000000 -0.010319 -0.010667 -0.000163 -0.000155 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005876 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.364053 -0.000000 0.004380 0.000677 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005840 0.000000 -0.033801 -0.040855 0.002633 0.002862 25 C 0.000000 0.405198 0.000000 -0.000000 0.000000 0.000000 26 C 0.002360 -0.000000 0.375170 0.004402 -0.027015 0.000452 27 C -0.000186 0.000000 0.004426 0.377187 0.000526 -0.027332 28 C 0.000083 0.000000 -0.031860 0.000422 0.380747 0.003771 29 C 0.000002 -0.000000 0.000484 -0.033456 0.003687 0.381386 30 C 0.000000 -0.000000 0.003429 0.003615 -0.039386 -0.040298 31 C 0.000000 0.000000 -0.000196 -0.000180 -0.005081 -0.005244 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000003 -0.000000 0.000010 0.000000 -0.000000 34 H 0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000208 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 0.458334 -0.000000 0.002386 -0.000009 -0.000001 0.000000 44 H -0.000000 0.492848 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002386 -0.000000 0.527871 -0.000129 -0.004161 0.000014 46 H -0.000009 -0.000000 -0.000129 0.516952 0.000014 -0.004171 47 H -0.000001 -0.000000 -0.004161 0.000014 0.512111 -0.000128 48 H 0.000000 0.000000 0.000014 -0.004171 -0.000128 0.513782 Mulliken charges: 1 1 S 0.316034 2 F -0.299027 3 F -0.297946 4 O -0.583012 5 N -0.290612 6 N -0.468233 7 N -0.327967 8 N -0.518125 9 N -0.534429 10 C 0.213376 11 C -0.153158 12 C -0.112694 13 C -0.017046 14 C -0.383748 15 C 0.032092 16 C 0.342954 17 C -0.152596 18 C 0.255169 19 C -0.242614 20 C -0.193824 21 C 0.279083 22 C -0.395146 23 C 0.361223 24 C 0.047271 25 C 0.209147 26 C -0.157490 27 C -0.147744 28 C -0.117721 29 C -0.111068 30 C 0.028932 31 C 0.278776 32 H 0.166427 33 H 0.199318 34 H 0.186208 35 H 0.161701 36 H 0.146170 37 H 0.147732 38 H 0.351492 39 H 0.163757 40 H 0.181700 41 H 0.168381 42 H 0.201842 43 H 0.206338 44 H 0.178058 45 H 0.162311 46 H 0.168465 47 H 0.175694 48 H 0.174550 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.316034 2 F -0.299027 3 F -0.297946 4 O -0.231520 5 N -0.290612 6 N -0.468233 7 N -0.327967 8 N -0.518125 9 N -0.534429 10 C 0.213376 11 C 0.013269 12 C 0.272833 13 C -0.017046 14 C 0.071855 15 C 0.032092 16 C 0.342954 17 C 0.011161 18 C 0.255169 19 C -0.060914 20 C -0.025443 21 C 0.480925 22 C -0.188808 23 C 0.361223 24 C 0.047271 25 C 0.387205 26 C 0.004820 27 C 0.020721 28 C 0.057973 29 C 0.063483 30 C 0.028932 31 C 0.278776 APT charges: 1 1 S -0.203046 2 F -0.667389 3 F -0.710113 4 O -0.913862 5 N -0.326287 6 N -0.675823 7 N -0.443234 8 N -0.636023 9 N -0.636902 10 C 0.706879 11 C 0.048723 12 C 0.289472 13 C -0.272205 14 C -0.017530 15 C 0.498281 16 C 0.748390 17 C 0.044900 18 C 0.084703 19 C -0.288494 20 C -0.225899 21 C 0.402422 22 C -0.046611 23 C 0.854910 24 C 0.420526 25 C 0.327984 26 C -0.237456 27 C -0.265580 28 C 0.087640 29 C 0.117322 30 C -0.200500 31 C 0.551858 32 H 0.012698 33 H -0.008459 34 H 0.065674 35 H 0.038740 36 H -0.000872 37 H -0.008824 38 H 0.520739 39 H 0.117942 40 H 0.112972 41 H 0.079375 42 H 0.122127 43 H 0.134421 44 H 0.083349 45 H 0.065791 46 H 0.113162 47 H 0.068329 48 H 0.065776 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.203046 2 F -0.667389 3 F -0.710113 4 O -0.393123 5 N -0.326287 6 N -0.675823 7 N -0.443234 8 N -0.636023 9 N -0.636902 10 C 0.706879 11 C 0.061422 12 C 0.346687 13 C -0.272205 14 C 0.011515 15 C 0.498281 16 C 0.748390 17 C 0.162842 18 C 0.084703 19 C -0.175522 20 C -0.146523 21 C 0.524549 22 C 0.087810 23 C 0.854910 24 C 0.420526 25 C 0.411333 26 C -0.171665 27 C -0.152418 28 C 0.155969 29 C 0.183098 30 C -0.200500 31 C 0.551858 Electronic spatial extent (au): = 17420.9314 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4337 Y= -3.3054 Z= 5.5742 Tot= 8.4571 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.5930 YY= -190.3276 ZZ= -164.7475 XY= -4.0776 XZ= 26.1697 YZ= -6.0238 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3703 YY= 11.8951 ZZ= 37.4752 XY= -4.0776 XZ= 26.1697 YZ= -6.0238 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -632.2585 YYY= 10.7818 ZZZ= -34.4231 XYY= 11.1625 XXY= -135.1810 XXZ= 231.1089 XZZ= -26.5988 YZZ= 14.8366 YYZ= -37.0384 XYZ= 27.2381 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25712.2913 YYYY= -2957.0796 ZZZZ= -1933.5375 XXXY= -599.8085 XXXZ= 1720.3506 YYYX= 388.3798 YYYZ= 11.7238 ZZZX= 55.4699 ZZZY= 123.4910 XXYY= -3888.8988 XXZZ= -3373.8843 YYZZ= -812.3544 XXYZ= 81.6311 YYXZ= 63.6007 ZZXY= -39.7082 N-N= 3.094421256682D+03 E-N=-1.038850189849D+04 KE= 1.781205543068D+03 Exact polarizability: 497.600 48.018 233.074 -40.548 -60.295 374.181 Approx polarizability: 539.409 53.125 265.350 -52.059 -77.457 469.849 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.7097 -1.4422 -0.0017 -0.0016 -0.0012 4.0168 Low frequencies --- 9.4649 14.6906 22.9835 Diagonal vibrational polarizability: 73.1552504 276.0226784 75.6232844 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 8.2548 14.4663 22.8892 Red. masses -- 5.9171 5.1062 7.5081 Frc consts -- 0.0002 0.0006 0.0023 IR Inten -- 0.4607 0.2533 0.3748 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.10 -0.00 -0.02 -0.09 -0.05 -0.02 0.02 -0.09 2 9 0.01 0.06 0.03 0.04 0.01 0.02 0.10 0.01 0.02 3 9 -0.03 0.05 0.07 -0.05 0.06 0.11 -0.06 -0.07 0.20 4 8 0.00 -0.08 -0.04 -0.02 -0.04 -0.06 -0.07 0.05 -0.11 5 7 0.07 0.00 -0.07 0.06 -0.01 -0.04 -0.04 0.02 -0.05 6 7 -0.02 -0.03 0.01 -0.01 -0.02 -0.03 0.03 0.06 -0.07 7 7 0.08 -0.03 -0.09 0.04 -0.02 -0.05 -0.12 0.03 -0.07 8 7 0.11 0.04 -0.10 0.09 0.02 -0.01 -0.10 -0.03 0.01 9 7 -0.07 0.18 0.04 -0.00 0.09 0.09 0.16 -0.12 0.17 10 6 0.01 -0.04 -0.02 -0.00 -0.02 -0.04 -0.02 0.04 -0.08 11 6 -0.02 -0.04 0.01 -0.01 -0.03 -0.05 0.02 0.05 -0.11 12 6 0.05 -0.01 -0.05 0.04 -0.02 -0.05 0.02 0.04 -0.09 13 6 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 -0.03 0.01 -0.01 14 6 -0.03 -0.07 0.03 -0.02 -0.02 -0.06 0.05 0.09 -0.14 15 6 -0.01 -0.05 0.01 -0.01 -0.05 -0.04 0.01 0.05 -0.09 16 6 -0.00 0.04 0.03 0.01 0.01 0.03 0.03 -0.00 0.04 17 6 -0.01 -0.04 0.01 -0.04 -0.00 0.01 -0.10 -0.01 0.01 18 6 -0.01 -0.05 0.01 -0.02 -0.02 -0.02 0.01 0.03 -0.04 19 6 -0.01 0.06 0.05 -0.01 0.03 0.06 0.02 -0.03 0.11 20 6 -0.02 -0.02 0.03 -0.06 0.02 0.05 -0.11 -0.04 0.08 21 6 0.09 0.04 -0.08 0.08 0.01 -0.02 -0.02 -0.01 -0.00 22 6 -0.00 -0.10 -0.00 -0.02 -0.07 -0.03 -0.02 0.01 -0.05 23 6 -0.02 0.03 0.05 -0.04 0.04 0.07 -0.05 -0.05 0.13 24 6 -0.02 -0.02 0.01 -0.02 0.01 0.00 0.04 0.01 -0.00 25 6 0.10 -0.01 -0.11 0.06 -0.00 -0.03 -0.15 -0.00 -0.03 26 6 0.01 -0.17 -0.03 -0.07 0.22 0.07 0.03 -0.10 0.02 27 6 -0.07 0.18 0.06 0.04 -0.17 -0.04 0.07 0.09 0.02 28 6 -0.00 -0.12 -0.02 -0.06 0.24 0.09 0.06 -0.13 0.06 29 6 -0.08 0.23 0.07 0.04 -0.15 -0.02 0.10 0.06 0.06 30 6 -0.05 0.08 0.03 -0.01 0.05 0.05 0.10 -0.05 0.08 31 6 -0.06 0.14 0.04 -0.00 0.07 0.07 0.13 -0.09 0.13 32 1 -0.03 -0.01 0.02 -0.01 -0.03 -0.05 0.03 0.01 -0.13 33 1 0.05 -0.03 -0.06 0.05 -0.04 -0.07 0.02 0.07 -0.14 34 1 0.05 0.03 -0.03 0.05 -0.01 -0.04 0.08 0.03 -0.06 35 1 -0.02 -0.09 0.02 -0.01 -0.03 -0.05 0.05 0.11 -0.12 36 1 -0.04 -0.05 0.03 -0.02 -0.00 -0.06 0.06 0.09 -0.16 37 1 -0.05 -0.07 0.05 -0.03 -0.03 -0.06 0.05 0.08 -0.16 38 1 0.03 -0.08 -0.06 -0.01 -0.04 -0.06 -0.11 0.05 -0.11 39 1 -0.01 -0.08 -0.01 -0.06 -0.02 -0.01 -0.14 0.00 -0.02 40 1 -0.01 0.09 0.07 0.01 0.05 0.08 0.06 -0.04 0.15 41 1 -0.03 -0.04 0.03 -0.08 0.02 0.06 -0.16 -0.05 0.10 42 1 0.09 0.08 -0.06 0.10 0.03 -0.01 0.04 -0.02 0.02 43 1 -0.00 -0.11 -0.00 -0.02 -0.10 -0.03 -0.04 -0.00 -0.04 44 1 0.11 -0.03 -0.13 0.06 -0.01 -0.04 -0.22 -0.01 -0.04 45 1 0.05 -0.34 -0.07 -0.11 0.38 0.11 0.00 -0.17 -0.00 46 1 -0.10 0.30 0.09 0.08 -0.33 -0.09 0.08 0.18 0.01 47 1 0.03 -0.24 -0.05 -0.11 0.40 0.14 0.05 -0.22 0.07 48 1 -0.12 0.39 0.11 0.09 -0.30 -0.05 0.13 0.13 0.08 4 5 6 A A A Frequencies -- 34.1421 38.0078 48.7258 Red. masses -- 9.0908 7.9799 7.2627 Frc consts -- 0.0062 0.0068 0.0102 IR Inten -- 0.3272 1.8121 0.3547 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 -0.02 0.02 0.02 -0.13 -0.03 -0.06 0.20 0.02 2 9 0.01 0.07 0.01 -0.06 0.36 0.07 -0.02 0.06 -0.02 3 9 -0.01 0.32 0.04 0.07 -0.17 -0.08 -0.03 0.10 -0.01 4 8 0.06 -0.04 0.01 0.02 0.05 -0.01 0.01 -0.09 -0.06 5 7 -0.05 -0.07 -0.01 -0.00 0.04 0.03 0.03 -0.09 0.01 6 7 0.04 -0.04 0.02 -0.01 0.03 0.01 0.02 -0.12 -0.05 7 7 -0.11 -0.07 -0.02 -0.13 0.03 -0.02 -0.13 -0.13 -0.06 8 7 -0.29 -0.26 -0.11 -0.05 0.00 0.12 0.15 0.01 0.24 9 7 0.01 0.06 -0.02 -0.01 0.03 0.00 -0.01 0.06 0.04 10 6 0.05 -0.04 0.01 0.01 0.06 0.00 0.01 -0.08 -0.05 11 6 0.04 -0.03 0.03 -0.02 0.05 0.01 0.01 -0.08 -0.05 12 6 0.04 -0.02 -0.00 0.05 0.07 -0.01 0.05 -0.08 -0.05 13 6 0.05 -0.01 -0.00 0.02 0.06 -0.00 0.01 -0.06 -0.04 14 6 0.03 -0.05 0.04 -0.04 0.03 0.03 0.02 -0.08 -0.04 15 6 0.04 -0.03 0.02 -0.00 0.01 0.00 -0.00 -0.05 -0.03 16 6 0.02 0.08 0.01 -0.01 0.18 0.03 -0.01 0.02 -0.02 17 6 0.06 0.00 -0.00 0.06 -0.13 -0.05 0.02 -0.10 -0.06 18 6 0.04 -0.03 0.01 0.01 -0.05 -0.01 -0.02 0.01 -0.01 19 6 -0.00 0.18 0.02 0.00 0.12 0.00 -0.02 0.08 -0.01 20 6 0.04 0.11 0.01 0.08 -0.21 -0.08 0.01 -0.06 -0.05 21 6 -0.16 -0.20 -0.07 0.04 0.03 0.11 0.20 -0.00 0.19 22 6 0.05 -0.02 0.01 0.03 -0.15 -0.03 -0.06 0.20 0.03 23 6 0.01 0.20 0.02 0.05 -0.09 -0.05 -0.01 0.04 -0.02 24 6 0.04 -0.02 0.00 0.00 -0.04 -0.01 -0.01 -0.01 -0.01 25 6 -0.25 -0.18 -0.08 -0.15 0.00 0.04 -0.05 -0.07 0.08 26 6 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.04 -0.01 27 6 0.03 -0.03 0.00 0.01 -0.06 -0.02 -0.00 -0.00 -0.01 28 6 0.03 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.03 -0.00 29 6 0.02 -0.01 -0.00 0.00 -0.05 -0.01 -0.00 0.01 -0.00 30 6 0.02 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.01 31 6 0.01 0.03 -0.01 -0.01 0.01 -0.00 -0.01 0.03 0.02 32 1 0.03 -0.01 0.04 -0.03 0.08 0.02 0.00 -0.08 -0.05 33 1 0.03 0.04 -0.04 0.06 0.09 -0.08 0.06 -0.08 -0.10 34 1 0.09 -0.03 0.02 0.12 0.06 0.02 0.10 -0.09 -0.03 35 1 0.03 -0.07 0.04 -0.04 0.01 0.01 0.04 -0.09 -0.04 36 1 0.03 -0.05 0.05 -0.05 0.04 0.04 0.03 -0.08 -0.06 37 1 0.02 -0.05 0.06 -0.06 0.03 0.04 0.02 -0.08 -0.04 38 1 0.03 -0.05 -0.02 -0.04 0.03 -0.05 -0.05 -0.10 -0.09 39 1 0.08 -0.06 -0.01 0.09 -0.22 -0.07 0.03 -0.17 -0.07 40 1 -0.03 0.26 0.03 -0.02 0.21 0.02 -0.04 0.15 0.01 41 1 0.05 0.12 0.01 0.12 -0.36 -0.12 0.02 -0.09 -0.05 42 1 -0.15 -0.23 -0.07 0.14 0.04 0.16 0.35 0.05 0.28 43 1 0.05 -0.01 0.01 0.05 -0.24 -0.05 -0.09 0.35 0.06 44 1 -0.32 -0.20 -0.10 -0.25 -0.02 0.02 -0.15 -0.08 0.07 45 1 0.05 0.00 0.00 -0.01 0.03 0.00 -0.01 -0.07 -0.02 46 1 0.03 -0.04 0.00 0.01 -0.09 -0.02 -0.00 0.01 -0.01 47 1 0.03 0.03 -0.01 -0.01 0.05 0.01 -0.01 -0.04 0.00 48 1 0.01 -0.02 -0.01 0.01 -0.06 -0.02 0.00 0.03 0.00 7 8 9 A A A Frequencies -- 56.1391 63.9923 72.0592 Red. masses -- 9.5634 6.1372 6.9885 Frc consts -- 0.0178 0.0148 0.0214 IR Inten -- 1.1377 0.3771 0.6367 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.17 0.01 -0.05 0.06 -0.03 0.11 -0.01 -0.04 2 9 -0.00 0.02 0.03 -0.02 0.16 0.05 -0.16 -0.01 0.03 3 9 0.02 -0.10 0.01 -0.01 -0.03 0.03 -0.07 0.09 -0.06 4 8 -0.01 0.05 0.04 -0.01 -0.01 -0.02 -0.06 -0.06 0.06 5 7 -0.01 0.04 0.02 0.07 -0.05 0.05 -0.07 -0.02 0.02 6 7 0.03 -0.16 -0.07 -0.01 -0.03 -0.05 -0.01 0.05 -0.06 7 7 0.07 0.08 0.06 0.26 0.09 0.19 -0.00 -0.04 0.02 8 7 -0.08 -0.01 -0.08 -0.04 -0.14 -0.05 0.05 0.07 -0.00 9 7 -0.03 0.40 0.17 0.02 -0.09 0.01 0.21 -0.03 0.19 10 6 -0.01 0.05 0.03 0.00 -0.03 -0.02 -0.07 -0.05 0.06 11 6 -0.02 0.03 0.01 -0.01 -0.05 -0.07 -0.03 -0.02 0.09 12 6 -0.02 0.04 0.03 0.05 -0.07 0.01 -0.11 -0.04 0.05 13 6 -0.01 0.05 0.03 -0.00 -0.01 -0.00 -0.07 -0.07 0.03 14 6 -0.08 0.03 0.01 0.00 -0.01 -0.10 -0.11 -0.11 0.16 15 6 -0.00 -0.00 -0.03 -0.01 -0.04 -0.05 0.02 0.03 -0.01 16 6 -0.00 0.01 0.03 -0.01 0.07 0.03 -0.11 -0.02 0.02 17 6 -0.02 0.05 0.03 0.01 -0.10 -0.02 -0.02 -0.10 0.01 18 6 0.03 -0.16 -0.08 -0.04 0.05 -0.02 0.03 0.04 -0.11 19 6 0.01 -0.03 0.02 -0.02 0.08 0.04 -0.11 0.04 -0.02 20 6 -0.01 0.01 0.03 0.01 -0.11 -0.01 -0.02 -0.06 -0.02 21 6 -0.10 -0.01 -0.07 -0.11 -0.19 -0.10 -0.03 0.05 0.00 22 6 0.01 0.01 -0.04 -0.06 0.11 -0.01 0.10 0.00 -0.11 23 6 0.00 -0.04 0.02 -0.00 -0.02 0.02 -0.07 0.02 -0.03 24 6 0.05 -0.24 -0.09 -0.03 0.06 -0.01 0.03 0.05 -0.11 25 6 0.03 0.05 0.00 0.18 0.03 0.12 0.07 0.02 0.01 26 6 0.04 -0.22 -0.07 -0.04 0.05 -0.00 0.01 0.03 -0.07 27 6 0.08 -0.25 -0.09 -0.02 0.07 -0.01 0.09 0.07 -0.10 28 6 0.03 -0.13 -0.02 -0.03 0.03 0.01 0.03 0.02 -0.02 29 6 0.07 -0.16 -0.05 -0.02 0.06 0.00 0.12 0.06 -0.05 30 6 0.04 -0.07 -0.01 -0.02 0.02 0.01 0.09 0.03 -0.01 31 6 0.00 0.17 0.08 0.00 -0.03 0.01 0.14 0.00 0.07 32 1 -0.01 0.05 0.03 -0.01 -0.07 -0.08 0.03 0.03 0.17 33 1 -0.02 0.04 0.05 0.05 -0.09 -0.01 -0.11 -0.06 0.10 34 1 -0.03 0.05 0.03 0.06 -0.08 0.01 -0.15 -0.02 0.04 35 1 -0.10 0.03 -0.02 0.01 0.01 -0.08 -0.20 -0.14 0.06 36 1 -0.10 0.04 0.05 0.01 0.01 -0.11 -0.15 -0.18 0.27 37 1 -0.08 0.03 -0.01 -0.00 -0.02 -0.12 -0.04 -0.07 0.19 38 1 0.02 0.06 0.05 0.07 0.01 0.05 -0.06 -0.06 0.06 39 1 -0.02 0.08 0.04 0.02 -0.16 -0.04 0.01 -0.15 0.02 40 1 0.01 -0.06 0.01 -0.03 0.15 0.06 -0.15 0.09 -0.03 41 1 -0.01 0.01 0.03 0.02 -0.18 -0.03 0.02 -0.08 -0.04 42 1 -0.18 -0.05 -0.12 -0.27 -0.32 -0.22 -0.07 0.08 -0.00 43 1 0.00 0.07 -0.03 -0.08 0.19 0.01 0.13 -0.02 -0.14 44 1 0.08 0.07 0.02 0.30 0.12 0.21 0.13 0.01 0.00 45 1 0.02 -0.24 -0.07 -0.05 0.03 -0.00 -0.03 0.02 -0.07 46 1 0.10 -0.29 -0.12 -0.02 0.09 -0.01 0.11 0.09 -0.14 47 1 0.01 -0.08 0.00 -0.03 0.00 0.01 0.01 -0.00 0.02 48 1 0.08 -0.14 -0.04 -0.00 0.06 0.00 0.16 0.07 -0.05 10 11 12 A A A Frequencies -- 94.6275 124.1411 138.2084 Red. masses -- 5.7959 4.1425 8.0265 Frc consts -- 0.0306 0.0376 0.0903 IR Inten -- 3.1171 3.9472 7.2746 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 0.02 0.01 -0.00 0.02 0.01 -0.03 0.06 2 9 -0.04 -0.01 -0.02 0.09 -0.01 -0.07 0.14 -0.05 -0.02 3 9 -0.10 0.13 0.04 -0.01 -0.00 0.05 0.05 0.11 0.08 4 8 -0.07 0.03 -0.04 0.02 -0.06 -0.12 0.08 0.04 0.05 5 7 -0.10 -0.01 -0.04 -0.01 0.02 -0.07 -0.07 0.01 -0.02 6 7 0.05 0.08 0.07 -0.02 0.04 0.02 -0.08 0.03 0.04 7 7 0.00 0.06 0.03 0.00 0.15 0.02 -0.04 0.02 -0.00 8 7 0.03 0.09 0.04 -0.04 -0.01 0.11 -0.01 0.06 0.00 9 7 -0.07 0.11 -0.14 -0.00 0.01 0.02 0.10 -0.03 0.38 10 6 -0.04 -0.02 -0.04 0.02 0.00 -0.09 0.04 0.01 0.01 11 6 0.06 0.03 -0.03 -0.02 0.02 0.05 0.01 0.00 0.01 12 6 -0.11 -0.02 -0.04 0.04 0.04 -0.13 -0.05 0.02 0.02 13 6 -0.03 -0.11 -0.05 0.02 0.00 -0.08 0.08 -0.04 -0.03 14 6 0.21 0.07 -0.05 -0.10 -0.17 0.21 0.13 0.08 -0.04 15 6 0.04 0.07 0.04 -0.01 0.04 0.03 -0.04 -0.00 0.07 16 6 -0.04 -0.03 -0.03 0.05 -0.01 -0.06 0.10 -0.04 -0.01 17 6 -0.02 -0.20 -0.07 -0.02 0.02 -0.06 0.09 -0.13 -0.05 18 6 0.05 0.00 0.08 -0.00 0.01 0.01 -0.06 0.03 -0.01 19 6 -0.06 0.04 0.00 0.04 -0.02 -0.02 0.09 0.01 0.02 20 6 -0.04 -0.15 -0.05 -0.04 0.02 -0.02 0.09 -0.13 -0.02 21 6 -0.08 0.01 -0.03 -0.03 -0.08 -0.01 -0.05 0.04 -0.01 22 6 0.04 -0.06 0.05 0.01 -0.02 0.00 -0.00 0.01 0.00 23 6 -0.06 0.00 -0.00 -0.00 -0.00 0.00 0.08 -0.01 0.02 24 6 0.07 -0.04 0.07 -0.00 0.00 0.00 -0.10 0.02 -0.08 25 6 0.07 0.12 0.07 -0.01 0.13 0.13 0.00 0.05 0.01 26 6 0.09 -0.04 0.04 -0.00 -0.00 0.00 -0.09 0.00 -0.11 27 6 0.04 -0.07 0.06 -0.01 -0.00 0.00 -0.14 -0.01 -0.10 28 6 0.08 -0.05 0.01 -0.00 -0.01 -0.00 -0.11 -0.02 -0.15 29 6 0.03 -0.07 0.03 -0.01 -0.01 -0.00 -0.15 -0.03 -0.14 30 6 0.04 -0.05 0.01 -0.01 -0.01 -0.00 -0.14 -0.04 -0.15 31 6 -0.00 0.02 -0.05 -0.00 -0.00 0.00 -0.07 -0.03 0.01 32 1 0.06 -0.04 -0.08 -0.03 0.16 0.12 -0.04 -0.04 -0.06 33 1 -0.12 -0.00 0.00 0.05 0.07 -0.19 -0.06 0.05 0.07 34 1 -0.14 -0.03 -0.06 0.12 0.03 -0.09 -0.08 0.02 0.00 35 1 0.23 0.14 0.01 -0.13 -0.32 0.10 0.22 0.13 0.06 36 1 0.25 0.02 -0.13 -0.12 -0.23 0.29 0.18 0.10 -0.16 37 1 0.25 0.09 -0.06 -0.10 -0.13 0.35 0.10 0.06 -0.06 38 1 -0.08 0.02 -0.02 0.05 -0.06 -0.15 0.03 0.03 0.04 39 1 -0.01 -0.27 -0.09 -0.05 0.03 -0.08 0.10 -0.17 -0.06 40 1 -0.07 0.14 0.04 0.07 -0.04 -0.00 0.08 0.06 0.04 41 1 -0.03 -0.20 -0.06 -0.07 0.04 -0.00 0.08 -0.18 -0.03 42 1 -0.15 -0.03 -0.08 -0.04 -0.20 -0.07 -0.07 0.05 -0.02 43 1 0.03 -0.13 0.06 0.03 -0.05 -0.01 0.03 -0.01 -0.02 44 1 0.16 0.18 0.13 -0.01 0.23 0.23 0.03 0.06 0.02 45 1 0.11 -0.03 0.05 -0.00 0.00 0.00 -0.08 0.02 -0.11 46 1 0.03 -0.07 0.08 -0.01 -0.00 0.00 -0.16 -0.01 -0.07 47 1 0.09 -0.03 -0.01 -0.00 -0.01 -0.00 -0.09 -0.02 -0.18 48 1 0.00 -0.08 0.03 -0.01 -0.01 -0.00 -0.17 -0.05 -0.14 13 14 15 A A A Frequencies -- 144.6134 160.8191 186.0884 Red. masses -- 7.9654 6.4620 6.9582 Frc consts -- 0.0981 0.0985 0.1420 IR Inten -- 6.8485 3.7247 1.8518 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.06 0.03 0.05 0.05 0.11 -0.02 0.03 -0.01 2 9 -0.09 0.05 0.01 -0.10 0.06 0.00 -0.08 -0.20 0.03 3 9 -0.03 -0.09 -0.07 -0.05 -0.09 -0.05 -0.03 0.15 -0.06 4 8 -0.06 -0.06 -0.07 -0.06 -0.06 -0.08 -0.12 0.04 -0.07 5 7 0.13 -0.03 0.02 0.03 0.00 -0.04 0.26 0.15 0.05 6 7 -0.06 0.27 0.09 0.04 -0.14 0.06 -0.00 0.03 -0.00 7 7 0.07 -0.04 0.00 0.01 0.04 -0.02 0.10 0.15 0.00 8 7 0.02 -0.12 0.00 -0.00 -0.03 0.03 -0.08 -0.12 -0.02 9 7 -0.00 0.21 0.14 0.12 -0.16 0.11 -0.01 -0.03 0.01 10 6 -0.02 -0.03 -0.03 -0.02 -0.02 -0.03 -0.01 0.07 0.02 11 6 0.01 0.00 0.00 0.03 0.00 0.01 -0.01 0.08 0.01 12 6 0.10 -0.04 -0.03 0.04 0.01 -0.07 0.19 0.10 -0.03 13 6 -0.05 0.03 0.02 -0.05 0.01 -0.00 -0.03 -0.01 0.09 14 6 0.15 0.01 0.01 0.21 0.06 -0.02 -0.06 0.07 0.02 15 6 -0.02 0.09 0.06 0.02 -0.00 0.09 -0.01 0.06 0.00 16 6 -0.07 0.03 0.00 -0.07 0.02 -0.01 -0.04 -0.09 0.04 17 6 -0.07 0.11 0.03 -0.09 0.10 0.02 0.04 -0.15 0.04 18 6 -0.04 0.23 0.06 0.07 -0.18 0.02 0.00 -0.03 -0.01 19 6 -0.06 -0.00 -0.02 -0.07 -0.00 -0.02 -0.04 -0.06 -0.02 20 6 -0.07 0.12 0.02 -0.09 0.12 0.02 0.07 -0.19 -0.03 21 6 0.10 -0.09 0.02 0.02 -0.05 -0.01 0.16 -0.01 0.04 22 6 0.00 0.10 0.04 0.09 -0.13 0.03 -0.00 -0.05 -0.01 23 6 -0.06 0.01 -0.02 -0.08 0.01 -0.02 -0.00 -0.05 -0.03 24 6 -0.03 0.12 0.01 0.04 -0.11 -0.02 -0.00 -0.03 -0.01 25 6 0.00 -0.10 -0.01 -0.01 0.03 0.03 -0.10 -0.02 -0.03 26 6 0.00 -0.00 -0.03 0.05 -0.00 -0.04 -0.01 -0.02 0.00 27 6 -0.02 -0.00 -0.02 -0.03 -0.04 -0.01 -0.01 -0.02 -0.00 28 6 0.03 -0.16 -0.08 -0.01 0.14 -0.06 -0.02 0.02 0.01 29 6 0.01 -0.16 -0.07 -0.08 0.11 -0.03 -0.02 0.02 0.01 30 6 0.02 -0.20 -0.09 -0.06 0.16 -0.06 -0.02 0.03 0.01 31 6 0.01 -0.05 -0.02 -0.01 0.06 -0.03 -0.02 0.01 0.01 32 1 -0.00 -0.03 -0.02 -0.01 -0.05 -0.05 -0.01 0.10 0.03 33 1 0.12 -0.09 -0.11 0.05 0.00 -0.13 0.23 -0.00 -0.16 34 1 0.15 -0.04 -0.01 0.09 0.02 -0.04 0.26 0.15 0.03 35 1 0.22 0.03 0.08 0.35 0.09 0.12 -0.09 0.07 -0.01 36 1 0.20 -0.01 -0.09 0.28 0.11 -0.21 -0.07 0.06 0.07 37 1 0.14 0.01 0.05 0.13 0.03 -0.01 -0.04 0.08 0.01 38 1 -0.01 -0.05 -0.05 -0.03 -0.05 -0.09 -0.09 0.05 -0.06 39 1 -0.08 0.15 0.04 -0.10 0.13 0.02 0.08 -0.20 0.05 40 1 -0.05 -0.05 -0.04 -0.06 -0.04 -0.03 -0.08 -0.04 -0.04 41 1 -0.06 0.17 0.02 -0.09 0.17 0.03 0.13 -0.26 -0.06 42 1 0.14 -0.09 0.04 0.04 -0.09 -0.02 0.25 -0.04 0.07 43 1 0.02 0.03 0.02 0.10 -0.14 0.02 0.00 -0.09 -0.02 44 1 -0.06 -0.12 -0.03 -0.03 0.06 0.06 -0.27 -0.07 -0.08 45 1 0.00 0.05 -0.02 0.10 -0.03 -0.05 -0.01 -0.02 -0.00 46 1 -0.04 0.04 0.00 -0.04 -0.09 0.02 -0.01 -0.03 -0.00 47 1 0.04 -0.21 -0.11 0.01 0.20 -0.09 -0.02 0.03 0.01 48 1 0.00 -0.22 -0.09 -0.13 0.14 -0.03 -0.02 0.03 0.01 16 17 18 A A A Frequencies -- 201.3930 212.7493 226.5276 Red. masses -- 5.8915 4.0055 1.5333 Frc consts -- 0.1408 0.1068 0.0464 IR Inten -- 2.9055 4.4007 0.1105 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.06 -0.01 0.07 0.03 0.03 -0.02 0.03 -0.03 2 9 -0.10 -0.04 0.15 0.02 0.00 -0.00 -0.01 0.02 0.04 3 9 0.09 0.03 -0.11 0.02 0.01 0.00 0.04 0.01 -0.02 4 8 -0.03 -0.12 -0.04 0.01 -0.04 0.01 -0.02 -0.01 -0.01 5 7 -0.08 0.02 -0.17 0.01 -0.00 -0.00 -0.02 -0.03 -0.02 6 7 0.01 -0.09 -0.02 -0.11 0.04 -0.03 -0.00 0.06 -0.02 7 7 -0.08 0.14 -0.09 0.00 0.00 0.00 -0.01 -0.01 -0.01 8 7 -0.02 0.07 0.07 -0.00 -0.01 0.01 0.02 0.00 0.01 9 7 -0.01 0.05 -0.00 -0.11 -0.02 -0.12 -0.03 -0.03 0.01 10 6 0.03 -0.05 0.04 -0.00 -0.01 0.01 0.00 -0.01 -0.00 11 6 0.02 -0.08 -0.02 -0.03 -0.00 0.04 0.02 0.01 -0.00 12 6 0.04 0.08 -0.09 0.01 0.00 -0.00 0.00 -0.01 -0.01 13 6 0.02 -0.05 0.14 0.01 0.00 -0.00 0.01 -0.02 0.03 14 6 -0.01 0.02 -0.10 0.16 0.02 0.03 0.06 -0.01 0.01 15 6 0.02 -0.13 -0.02 -0.06 0.04 0.06 0.00 0.06 -0.01 16 6 -0.02 -0.04 0.12 0.01 -0.00 0.00 0.01 -0.02 0.03 17 6 0.07 0.01 0.14 0.01 0.00 -0.00 0.02 0.01 0.03 18 6 -0.01 0.04 0.00 -0.06 -0.00 -0.12 -0.00 -0.01 -0.02 19 6 -0.01 -0.02 0.03 0.01 -0.01 0.00 0.01 -0.02 0.01 20 6 0.10 0.06 0.07 0.01 0.01 0.00 0.03 0.03 0.02 21 6 -0.05 -0.02 -0.08 0.01 -0.01 0.00 -0.01 -0.02 -0.01 22 6 -0.02 0.11 0.02 0.05 -0.02 -0.11 -0.00 -0.04 -0.02 23 6 0.06 0.02 0.01 0.02 0.00 0.00 0.03 0.00 0.01 24 6 -0.01 0.05 0.00 -0.07 -0.02 -0.13 -0.01 -0.02 -0.01 25 6 -0.03 0.17 0.06 -0.00 -0.00 0.01 0.01 0.00 0.01 26 6 -0.01 0.03 0.00 -0.15 -0.05 -0.02 -0.02 -0.02 0.00 27 6 -0.00 0.03 -0.00 0.02 0.01 -0.11 -0.01 -0.02 -0.01 28 6 0.00 -0.03 0.00 -0.10 -0.03 0.12 -0.02 0.00 0.01 29 6 0.02 -0.02 -0.00 0.08 0.02 0.03 -0.02 0.00 0.00 30 6 0.02 -0.06 -0.00 0.01 0.00 0.14 -0.03 0.01 0.02 31 6 0.01 -0.03 -0.00 -0.00 -0.01 0.12 -0.03 0.01 0.02 32 1 0.01 -0.11 -0.04 -0.06 -0.03 -0.01 0.04 -0.01 0.00 33 1 0.02 0.18 -0.16 0.01 0.00 -0.02 -0.00 0.01 -0.02 34 1 0.10 0.15 -0.03 0.02 0.01 0.01 0.02 -0.00 -0.01 35 1 0.15 -0.02 0.01 0.45 -0.04 0.25 -0.36 0.24 -0.21 36 1 0.01 0.23 -0.24 0.27 0.18 -0.27 -0.01 -0.47 0.33 37 1 -0.22 -0.08 -0.15 -0.07 -0.04 0.12 0.58 0.18 -0.06 38 1 -0.01 -0.13 -0.11 0.03 -0.04 -0.01 -0.01 -0.01 -0.00 39 1 0.12 0.00 0.18 0.01 0.01 0.00 0.04 0.02 0.05 40 1 -0.06 -0.04 -0.02 0.01 -0.01 -0.00 0.00 -0.03 -0.01 41 1 0.14 0.11 0.06 0.01 0.01 0.00 0.03 0.07 0.03 42 1 -0.05 -0.12 -0.12 0.01 -0.01 0.00 -0.01 -0.03 -0.02 43 1 -0.04 0.21 0.04 0.11 -0.06 -0.16 0.00 -0.08 -0.03 44 1 -0.02 0.27 0.16 -0.00 0.00 0.01 0.03 0.02 0.02 45 1 -0.02 0.03 0.01 -0.26 -0.07 -0.03 -0.03 -0.03 0.00 46 1 0.00 0.05 -0.00 0.08 0.03 -0.20 -0.01 -0.03 -0.01 47 1 0.00 -0.06 0.00 -0.15 -0.05 0.21 -0.03 0.01 0.02 48 1 0.03 -0.04 -0.01 0.20 0.05 0.04 -0.01 0.01 0.01 19 20 21 A A A Frequencies -- 239.9531 240.5236 278.1360 Red. masses -- 5.3882 3.0879 6.7595 Frc consts -- 0.1828 0.1053 0.3081 IR Inten -- 0.5202 0.6036 0.7592 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.04 -0.07 0.07 -0.03 0.07 -0.08 -0.05 0.09 2 9 0.03 -0.21 0.01 0.04 -0.11 -0.07 0.07 0.00 -0.00 3 9 0.09 -0.13 -0.07 -0.02 -0.09 -0.00 0.04 0.03 -0.01 4 8 -0.03 -0.01 -0.04 0.03 -0.02 0.02 -0.01 -0.11 -0.01 5 7 -0.04 -0.04 -0.01 0.03 0.03 -0.01 -0.03 -0.06 -0.05 6 7 0.01 0.11 -0.02 -0.02 -0.09 0.02 -0.14 0.18 0.11 7 7 -0.01 -0.04 0.00 0.00 0.05 -0.01 -0.01 -0.05 -0.03 8 7 0.02 0.00 0.00 -0.02 -0.00 0.01 0.04 -0.02 0.03 9 7 0.01 -0.03 0.02 -0.01 0.02 -0.02 0.15 -0.07 -0.10 10 6 0.00 -0.00 -0.02 -0.00 -0.01 0.01 -0.03 -0.02 0.02 11 6 0.02 0.03 -0.02 -0.01 -0.04 0.02 -0.09 -0.01 0.03 12 6 -0.02 -0.02 -0.00 0.01 0.02 -0.01 0.01 -0.02 -0.03 13 6 -0.00 0.03 0.05 -0.01 0.03 -0.02 -0.01 0.02 0.01 14 6 0.06 -0.08 0.07 -0.03 0.07 -0.06 -0.15 0.14 -0.08 15 6 0.00 0.10 -0.05 -0.00 -0.08 0.05 -0.11 0.04 0.09 16 6 -0.02 0.11 0.08 -0.02 0.07 -0.02 0.01 -0.00 0.01 17 6 0.04 0.00 0.04 -0.03 -0.00 -0.03 0.02 0.00 -0.00 18 6 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.08 0.09 0.05 19 6 -0.06 0.33 0.10 -0.05 0.19 0.03 0.02 -0.02 0.01 20 6 0.05 -0.02 0.01 -0.03 -0.03 -0.02 0.03 -0.02 -0.00 21 6 -0.02 -0.02 -0.01 0.01 0.00 -0.01 -0.01 -0.06 -0.02 22 6 -0.03 -0.07 -0.02 0.04 0.06 0.01 -0.08 0.05 0.05 23 6 0.02 0.12 0.04 -0.05 0.05 0.01 0.04 -0.01 0.00 24 6 0.02 -0.04 0.02 -0.02 0.03 -0.02 0.00 -0.09 -0.04 25 6 0.03 -0.01 0.01 -0.03 0.03 0.00 0.04 -0.01 0.02 26 6 0.03 -0.03 0.01 -0.03 0.02 -0.01 0.06 -0.14 -0.09 27 6 -0.01 -0.04 0.02 0.00 0.03 -0.02 0.10 -0.14 -0.06 28 6 0.01 0.02 -0.01 -0.01 -0.02 0.02 0.04 0.04 -0.04 29 6 -0.03 0.00 -0.00 0.03 -0.00 0.00 0.09 0.02 -0.01 30 6 -0.03 0.04 -0.01 0.02 -0.03 0.02 0.08 0.21 0.00 31 6 -0.02 0.03 -0.01 0.02 -0.02 0.02 0.11 0.19 -0.01 32 1 0.04 0.05 0.01 -0.03 -0.07 -0.02 -0.11 -0.05 -0.00 33 1 -0.03 0.01 0.03 0.02 -0.00 -0.02 0.01 0.01 -0.08 34 1 -0.03 -0.05 -0.02 0.01 0.04 0.00 0.05 -0.00 -0.00 35 1 0.32 -0.29 0.17 -0.41 0.36 -0.23 -0.21 0.26 -0.07 36 1 0.11 0.11 -0.13 -0.11 -0.24 0.22 -0.18 0.23 -0.04 37 1 -0.23 -0.14 0.25 0.40 0.18 -0.26 -0.15 0.09 -0.27 38 1 -0.03 -0.00 -0.02 0.02 -0.03 -0.01 0.04 -0.11 -0.05 39 1 0.08 -0.08 0.04 -0.03 -0.05 -0.06 0.03 -0.01 0.01 40 1 -0.09 0.38 0.10 -0.05 0.22 0.05 0.01 -0.03 -0.00 41 1 0.10 -0.20 -0.03 -0.01 -0.14 -0.05 0.02 -0.04 -0.00 42 1 -0.04 -0.01 -0.01 0.03 -0.02 -0.01 -0.01 -0.09 -0.04 43 1 -0.05 -0.16 -0.01 0.05 0.14 0.00 -0.07 -0.02 0.03 44 1 0.06 -0.00 0.02 -0.05 0.03 0.01 0.06 0.02 0.06 45 1 0.05 -0.03 0.01 -0.05 0.02 -0.01 0.10 -0.24 -0.11 46 1 -0.02 -0.06 0.04 0.02 0.05 -0.04 0.15 -0.20 -0.13 47 1 0.02 0.04 -0.03 -0.02 -0.03 0.04 0.01 0.03 0.01 48 1 -0.05 0.01 -0.00 0.05 -0.00 0.00 0.06 0.02 -0.01 22 23 24 A A A Frequencies -- 285.2485 287.5536 302.0664 Red. masses -- 7.3412 4.5252 8.4346 Frc consts -- 0.3519 0.2205 0.4534 IR Inten -- 0.6711 0.3531 5.9088 Atom AN X Y Z X Y Z X Y Z 1 16 0.18 -0.06 -0.06 -0.09 -0.09 -0.05 -0.03 0.07 -0.08 2 9 -0.04 0.00 -0.01 -0.04 -0.00 -0.01 -0.20 -0.05 -0.00 3 9 -0.03 -0.02 0.01 -0.03 -0.02 0.02 -0.10 -0.05 0.14 4 8 -0.01 0.07 -0.02 0.08 0.01 0.09 0.41 -0.13 0.24 5 7 -0.01 -0.01 -0.00 0.06 0.11 0.04 0.04 -0.01 -0.14 6 7 0.09 0.10 -0.02 -0.02 -0.05 -0.02 0.02 0.14 -0.03 7 7 -0.00 -0.01 -0.00 0.01 0.11 0.02 -0.01 0.07 -0.11 8 7 0.00 0.00 -0.00 -0.07 0.03 -0.02 0.01 -0.06 0.07 9 7 -0.13 -0.17 0.06 0.07 -0.03 -0.04 -0.02 -0.01 0.03 10 6 0.03 0.01 -0.02 0.01 -0.01 0.03 0.07 -0.03 0.08 11 6 0.08 0.02 -0.03 -0.00 -0.06 -0.01 0.00 -0.01 0.05 12 6 0.00 -0.00 -0.00 -0.01 0.04 0.04 0.02 0.02 0.00 13 6 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.04 0.03 -0.01 14 6 -0.08 -0.01 -0.02 0.22 -0.16 0.07 -0.04 0.11 -0.04 15 6 0.11 -0.01 -0.05 -0.02 -0.07 -0.02 0.02 0.10 -0.04 16 6 -0.01 -0.00 -0.02 -0.01 -0.00 -0.01 -0.02 0.01 -0.04 17 6 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 18 6 0.05 0.15 0.01 -0.05 0.04 0.01 0.01 0.00 -0.01 19 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.05 20 6 -0.02 0.01 -0.00 -0.02 0.01 0.00 -0.04 -0.03 -0.02 21 6 -0.00 0.00 -0.00 0.02 0.08 0.02 0.07 -0.10 -0.05 22 6 0.08 0.29 0.04 -0.12 0.14 0.03 0.01 -0.11 -0.05 23 6 -0.03 0.00 -0.01 -0.02 0.00 -0.00 -0.06 -0.02 -0.02 24 6 0.05 -0.08 0.01 -0.01 -0.03 -0.01 0.02 -0.01 0.02 25 6 0.00 -0.00 -0.00 -0.07 0.04 -0.02 -0.03 0.06 0.04 26 6 0.02 -0.20 0.03 0.02 -0.06 -0.04 0.02 0.00 0.03 27 6 -0.04 -0.19 -0.01 0.04 -0.06 -0.03 -0.01 -0.01 0.03 28 6 -0.05 -0.01 0.05 0.02 0.01 -0.02 0.00 0.00 0.00 29 6 -0.10 -0.04 0.01 0.04 0.00 -0.01 -0.03 -0.00 0.01 30 6 -0.17 0.15 0.09 0.04 0.09 -0.01 -0.03 -0.01 -0.00 31 6 -0.19 0.11 0.09 0.05 0.08 -0.01 -0.04 -0.01 -0.01 32 1 0.11 0.05 0.02 -0.01 -0.08 -0.02 0.06 -0.06 0.08 33 1 -0.00 0.01 0.03 -0.00 -0.03 0.07 0.01 -0.01 0.08 34 1 -0.01 -0.02 -0.02 -0.06 0.08 0.03 -0.09 0.11 0.00 35 1 -0.04 -0.12 -0.05 0.22 -0.13 0.09 -0.02 0.17 0.02 36 1 -0.12 0.15 0.01 0.29 -0.42 0.00 -0.05 0.23 -0.06 37 1 -0.23 -0.07 -0.03 0.39 -0.04 0.24 -0.10 0.05 -0.15 38 1 -0.04 0.07 0.02 0.05 -0.00 0.05 0.35 -0.17 -0.01 39 1 -0.03 0.00 -0.01 -0.02 0.00 -0.01 -0.05 -0.00 -0.04 40 1 -0.00 0.02 -0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.03 41 1 -0.02 0.02 -0.00 -0.02 0.02 0.00 -0.01 -0.02 -0.03 42 1 -0.00 0.01 -0.00 0.05 0.09 0.04 0.12 -0.21 -0.08 43 1 0.07 0.39 0.05 -0.16 0.24 0.07 0.01 -0.24 -0.06 44 1 0.01 -0.00 -0.01 -0.13 0.01 -0.06 -0.08 0.13 0.11 45 1 0.03 -0.33 -0.01 0.05 -0.12 -0.06 0.02 0.02 0.03 46 1 -0.06 -0.30 0.04 0.06 -0.09 -0.06 -0.03 -0.01 0.06 47 1 -0.01 0.02 -0.00 0.01 0.00 -0.01 0.02 0.02 -0.02 48 1 -0.07 -0.05 0.01 0.03 -0.01 -0.01 -0.04 -0.00 0.01 25 26 27 A A A Frequencies -- 321.3564 343.6907 361.0498 Red. masses -- 8.1646 7.2044 4.5488 Frc consts -- 0.4968 0.5014 0.3494 IR Inten -- 2.5278 10.7994 3.9476 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.04 0.10 -0.00 0.01 -0.00 -0.00 -0.03 -0.03 2 9 -0.27 -0.09 0.09 0.22 0.08 -0.04 0.05 -0.03 -0.03 3 9 0.00 -0.03 0.16 -0.02 0.03 -0.21 -0.09 0.08 -0.09 4 8 0.02 0.39 -0.05 -0.04 0.25 0.23 0.07 -0.00 0.01 5 7 -0.03 -0.11 -0.12 0.08 -0.04 -0.20 -0.11 -0.09 -0.02 6 7 -0.04 -0.06 0.05 -0.00 0.01 -0.00 0.02 -0.07 -0.03 7 7 -0.03 -0.07 -0.09 0.00 0.07 -0.17 -0.04 -0.12 0.00 8 7 0.08 -0.05 0.04 0.05 -0.10 0.07 0.06 0.02 0.00 9 7 0.04 0.02 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.10 0.11 -0.11 -0.06 -0.03 0.08 0.04 0.08 0.03 11 6 0.02 0.08 -0.08 -0.00 -0.02 0.01 -0.01 0.06 0.03 12 6 0.02 -0.04 -0.04 -0.06 -0.05 0.03 0.16 0.08 -0.01 13 6 0.06 0.05 0.01 -0.05 -0.06 0.01 -0.04 0.21 0.07 14 6 -0.01 -0.07 0.04 0.00 -0.04 0.03 0.07 0.04 0.08 15 6 -0.04 -0.04 0.06 -0.00 0.00 -0.00 0.01 -0.00 -0.01 16 6 0.03 0.02 0.01 -0.04 -0.03 0.02 -0.04 0.07 0.02 17 6 0.03 0.03 0.01 -0.04 -0.03 0.02 -0.07 0.10 0.06 18 6 -0.03 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 0.06 0.03 -0.06 -0.09 -0.02 0.09 -0.04 -0.06 0.02 20 6 0.04 -0.02 -0.04 -0.05 -0.00 0.09 -0.01 -0.18 0.01 21 6 0.03 -0.12 -0.06 0.13 -0.16 -0.10 -0.08 -0.04 -0.02 22 6 -0.02 0.03 0.04 0.00 -0.01 -0.00 -0.02 0.07 0.01 23 6 0.04 0.00 -0.03 -0.07 -0.01 0.06 -0.06 -0.11 0.00 24 6 -0.04 0.01 -0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 0.04 -0.02 0.01 -0.03 0.05 0.02 0.08 -0.02 0.02 26 6 -0.05 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.02 0.02 -0.06 -0.00 -0.00 0.00 -0.00 0.01 0.01 28 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 29 6 0.05 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.05 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 31 6 0.06 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 32 1 -0.11 0.21 -0.11 0.02 -0.04 0.02 -0.02 0.08 0.04 33 1 -0.01 0.00 0.10 -0.05 -0.18 0.13 0.15 0.30 -0.28 34 1 -0.09 -0.10 -0.12 -0.23 0.14 0.04 0.44 0.06 0.11 35 1 -0.04 -0.19 -0.05 0.06 -0.11 0.04 0.08 0.06 0.09 36 1 -0.03 -0.15 0.11 0.01 0.00 -0.02 0.11 -0.07 0.04 37 1 0.01 -0.02 0.17 -0.07 -0.06 0.06 0.15 0.08 0.13 38 1 -0.10 0.39 0.13 -0.25 0.21 0.25 0.12 0.00 -0.02 39 1 0.03 0.06 0.03 -0.06 -0.01 0.01 -0.11 0.15 0.04 40 1 0.06 0.04 -0.06 -0.07 -0.01 0.12 0.00 -0.09 0.05 41 1 0.08 -0.02 -0.06 -0.10 0.01 0.11 0.02 -0.30 -0.02 42 1 0.03 -0.17 -0.08 0.21 -0.29 -0.11 -0.13 -0.03 -0.04 43 1 -0.02 0.07 0.04 0.01 -0.02 -0.01 -0.05 0.14 0.03 44 1 0.07 0.04 0.07 -0.11 0.14 0.11 0.17 0.00 0.05 45 1 -0.07 -0.01 -0.06 0.01 0.00 0.00 0.01 -0.01 0.00 46 1 0.05 0.03 -0.11 -0.00 -0.00 0.01 -0.00 0.01 0.01 47 1 -0.05 -0.02 0.04 0.00 0.00 -0.00 0.00 0.01 -0.00 48 1 0.08 0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 389.8490 402.9724 407.4830 Red. masses -- 6.4852 4.9155 3.0043 Frc consts -- 0.5807 0.4703 0.2939 IR Inten -- 0.6621 6.6019 0.4796 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.08 -0.06 -0.06 -0.05 0.01 0.01 0.01 2 9 -0.01 -0.00 0.06 -0.00 0.01 -0.00 -0.00 -0.00 0.01 3 9 -0.06 0.01 -0.22 -0.01 -0.07 -0.05 0.00 0.01 -0.00 4 8 0.25 0.07 -0.06 0.04 0.02 -0.03 0.01 -0.01 -0.01 5 7 -0.03 0.03 0.09 -0.01 -0.03 0.01 0.01 0.01 -0.00 6 7 -0.00 0.09 0.08 0.05 -0.09 -0.03 -0.01 0.01 0.00 7 7 -0.00 -0.00 0.08 0.01 -0.05 0.02 0.00 0.01 -0.00 8 7 -0.04 0.06 -0.04 0.03 -0.02 0.00 -0.01 0.00 0.00 9 7 -0.00 -0.01 -0.02 -0.00 0.02 -0.01 -0.00 0.01 0.00 10 6 0.14 0.02 -0.12 0.04 0.04 -0.01 -0.00 -0.00 -0.01 11 6 0.07 -0.03 -0.15 0.03 0.16 0.13 -0.00 -0.02 -0.02 12 6 0.06 0.01 -0.05 0.04 0.04 -0.03 -0.02 -0.01 0.00 13 6 0.06 -0.08 -0.01 0.06 -0.18 -0.04 -0.01 0.03 0.01 14 6 -0.06 -0.13 -0.13 -0.01 0.22 0.15 -0.00 -0.03 -0.02 15 6 0.01 -0.02 0.01 0.03 0.05 0.01 -0.01 0.00 -0.00 16 6 0.02 -0.04 0.02 0.02 -0.08 -0.03 -0.00 0.01 0.01 17 6 -0.05 -0.10 0.04 0.03 -0.19 -0.03 -0.01 0.03 0.01 18 6 0.01 0.02 0.04 0.01 -0.04 0.01 0.00 -0.00 -0.00 19 6 -0.05 -0.02 0.10 -0.01 0.02 0.01 0.00 -0.00 0.01 20 6 -0.09 0.01 0.15 -0.05 0.15 0.07 0.01 -0.03 -0.00 21 6 -0.05 0.10 0.05 -0.01 -0.03 0.01 0.00 0.00 0.00 22 6 0.03 -0.10 0.03 -0.07 0.08 0.04 0.01 -0.02 -0.01 23 6 -0.12 -0.01 0.10 -0.06 0.10 0.04 0.01 -0.02 0.00 24 6 -0.03 0.02 -0.05 -0.02 -0.01 -0.04 0.00 0.01 0.01 25 6 -0.01 -0.01 -0.02 0.03 -0.04 0.01 -0.01 0.00 -0.00 26 6 -0.05 0.00 -0.04 -0.03 -0.04 -0.04 0.04 -0.19 -0.04 27 6 -0.00 -0.01 -0.06 -0.01 0.07 -0.03 -0.04 0.20 0.05 28 6 -0.03 -0.03 -0.00 -0.04 0.06 0.01 -0.04 0.20 0.05 29 6 0.02 0.01 -0.02 0.02 -0.03 -0.03 0.04 -0.20 -0.04 30 6 0.01 0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 31 6 0.02 0.02 0.04 0.02 -0.03 0.01 0.00 -0.01 -0.00 32 1 0.01 0.02 -0.18 0.02 0.22 0.17 -0.01 -0.03 -0.03 33 1 0.05 0.10 -0.07 0.05 0.08 -0.15 -0.03 -0.04 0.06 34 1 0.14 -0.10 -0.06 0.17 0.01 0.01 -0.08 -0.02 -0.02 35 1 -0.12 -0.26 -0.25 0.01 0.27 0.19 -0.00 -0.04 -0.03 36 1 -0.13 -0.09 0.01 0.00 0.26 0.13 -0.00 -0.04 -0.02 37 1 -0.12 -0.14 -0.08 -0.01 0.20 0.09 -0.00 -0.03 -0.01 38 1 0.23 0.07 -0.03 0.00 0.01 -0.05 0.02 -0.00 -0.00 39 1 -0.11 -0.11 -0.02 0.03 -0.27 -0.07 -0.01 0.05 0.01 40 1 0.05 -0.01 0.19 0.02 0.00 0.03 0.00 -0.00 0.01 41 1 -0.13 0.05 0.17 -0.07 0.25 0.09 0.00 -0.05 -0.01 42 1 -0.09 0.17 0.06 -0.02 -0.02 0.01 0.01 0.00 0.00 43 1 0.04 -0.19 0.01 -0.12 0.18 0.09 0.01 0.01 -0.01 44 1 0.02 -0.06 -0.07 0.06 -0.04 0.01 -0.02 0.00 -0.00 45 1 -0.08 0.01 -0.04 -0.04 -0.10 -0.06 0.10 -0.44 -0.10 46 1 0.02 -0.02 -0.10 -0.01 0.14 -0.03 -0.08 0.40 0.11 47 1 -0.04 -0.06 0.02 -0.06 0.12 0.05 -0.08 0.42 0.10 48 1 0.06 0.02 -0.02 0.05 -0.07 -0.04 0.09 -0.44 -0.10 31 32 33 A A A Frequencies -- 415.7245 447.2465 469.6282 Red. masses -- 2.6166 5.9110 5.1785 Frc consts -- 0.2664 0.6966 0.6729 IR Inten -- 2.3760 0.2977 0.6638 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.01 -0.09 -0.01 -0.03 -0.01 0.04 -0.00 2 9 0.01 0.01 -0.05 0.03 0.02 -0.04 -0.00 -0.00 -0.00 3 9 -0.03 -0.05 0.07 -0.03 0.01 0.04 -0.00 -0.00 -0.01 4 8 -0.07 0.06 0.10 -0.07 -0.07 0.01 -0.01 0.00 -0.03 5 7 -0.04 -0.02 0.01 0.01 0.01 -0.02 0.00 -0.00 -0.00 6 7 -0.01 0.05 0.01 0.22 0.01 0.13 0.02 -0.12 -0.04 7 7 -0.02 -0.02 0.01 0.00 0.02 -0.02 0.00 -0.01 -0.00 8 7 0.01 0.04 -0.02 -0.00 -0.00 0.01 0.00 -0.01 0.00 9 7 0.00 -0.01 -0.00 -0.06 -0.01 -0.03 0.03 -0.12 -0.03 10 6 -0.01 -0.04 0.09 0.01 -0.03 0.06 0.01 0.02 -0.00 11 6 0.02 -0.08 -0.01 0.14 0.00 -0.01 -0.01 0.02 0.04 12 6 0.17 0.08 0.01 -0.03 -0.00 0.05 -0.01 0.00 0.00 13 6 0.01 -0.05 0.01 -0.00 0.02 0.03 0.01 0.00 -0.00 14 6 -0.01 -0.07 -0.05 -0.02 -0.01 -0.01 0.01 0.05 0.05 15 6 0.00 -0.03 -0.01 0.14 0.02 -0.02 0.01 -0.06 -0.01 16 6 -0.02 -0.03 -0.03 -0.02 0.01 -0.02 0.01 0.00 -0.01 17 6 0.04 -0.06 -0.01 -0.01 0.10 0.04 0.00 -0.01 -0.00 18 6 -0.01 0.02 0.00 0.13 -0.01 0.18 -0.02 0.06 0.00 19 6 -0.01 0.02 -0.06 -0.02 0.03 -0.03 0.00 -0.00 0.00 20 6 0.01 0.07 -0.03 0.03 -0.06 -0.04 -0.00 0.00 0.01 21 6 -0.04 0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.00 22 6 0.01 -0.06 -0.01 0.01 -0.06 0.20 0.02 -0.14 -0.05 23 6 -0.01 0.05 -0.04 0.00 -0.05 -0.05 -0.01 0.00 0.01 24 6 -0.00 0.01 0.00 -0.04 0.05 -0.16 -0.06 0.31 0.08 25 6 0.02 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 26 6 0.00 -0.02 -0.00 -0.11 0.01 -0.13 -0.00 0.02 0.01 27 6 -0.00 0.01 0.00 -0.02 0.04 -0.20 -0.01 0.03 0.02 28 6 -0.00 0.01 0.00 -0.08 -0.03 -0.00 0.04 -0.19 -0.04 29 6 0.00 -0.02 -0.01 0.06 0.02 -0.10 0.04 -0.19 -0.04 30 6 -0.00 0.01 0.00 -0.01 -0.00 0.03 -0.02 0.10 0.02 31 6 -0.00 0.01 0.00 0.03 -0.01 0.15 -0.06 0.30 0.06 32 1 0.03 -0.11 -0.02 0.22 -0.04 0.04 -0.02 0.04 0.04 33 1 0.20 0.25 -0.45 -0.03 -0.03 0.15 -0.02 -0.01 0.06 34 1 0.56 0.19 0.23 -0.12 0.02 0.02 -0.06 -0.02 -0.03 35 1 0.00 -0.09 -0.05 -0.06 -0.10 -0.09 0.02 0.09 0.07 36 1 -0.02 -0.03 -0.04 -0.08 0.10 0.10 0.03 0.02 0.02 37 1 -0.04 -0.09 -0.06 -0.10 -0.05 -0.04 0.04 0.05 0.03 38 1 -0.17 0.04 0.13 -0.07 -0.07 -0.02 0.01 0.01 -0.02 39 1 0.06 -0.10 -0.00 -0.02 0.19 0.07 -0.01 -0.01 -0.01 40 1 -0.04 0.00 -0.09 -0.05 0.09 -0.04 0.02 -0.01 0.01 41 1 0.05 0.11 -0.04 0.08 -0.06 -0.06 -0.01 -0.00 0.01 42 1 -0.07 0.04 -0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.00 43 1 0.02 -0.10 -0.02 -0.13 -0.12 0.31 0.03 -0.15 -0.05 44 1 0.06 0.01 -0.00 -0.02 0.02 0.01 0.00 -0.00 0.00 45 1 0.01 -0.04 -0.01 -0.25 -0.03 -0.15 0.05 -0.19 -0.04 46 1 -0.00 0.02 0.00 0.03 0.06 -0.27 0.03 -0.17 -0.03 47 1 -0.00 0.02 0.00 -0.12 -0.07 0.06 0.10 -0.47 -0.12 48 1 0.01 -0.05 -0.01 0.19 0.03 -0.09 0.09 -0.48 -0.11 34 35 36 A A A Frequencies -- 482.9811 519.4845 529.7921 Red. masses -- 3.1172 6.6846 5.4759 Frc consts -- 0.4284 1.0629 0.9056 IR Inten -- 9.2986 5.0388 26.2788 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 -0.02 -0.01 2 9 0.02 -0.04 -0.02 0.23 0.00 0.21 0.02 -0.04 0.16 3 9 0.00 -0.02 -0.00 -0.21 -0.05 0.02 0.16 0.03 0.01 4 8 -0.00 -0.03 -0.01 0.06 0.00 -0.05 0.11 0.03 0.12 5 7 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.02 6 7 0.02 0.00 0.02 -0.02 -0.00 -0.02 0.05 -0.06 0.05 7 7 -0.00 -0.01 -0.02 0.00 -0.00 0.00 0.01 -0.00 0.03 8 7 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 9 7 -0.01 -0.00 -0.00 0.02 0.00 -0.00 -0.04 -0.03 0.00 10 6 -0.01 0.03 0.01 0.05 0.03 -0.03 -0.18 -0.03 -0.09 11 6 -0.01 0.00 -0.04 0.02 0.03 -0.02 -0.09 0.03 -0.04 12 6 -0.02 0.00 0.04 -0.03 -0.01 0.00 -0.01 -0.03 -0.15 13 6 -0.04 0.19 0.05 -0.02 -0.04 0.13 -0.19 -0.01 -0.08 14 6 0.01 -0.03 -0.02 -0.00 0.00 0.00 -0.01 -0.01 -0.01 15 6 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.04 0.10 -0.00 16 6 -0.05 0.21 0.05 0.02 -0.05 0.18 -0.04 -0.02 0.13 17 6 0.04 -0.19 -0.04 -0.05 -0.05 0.14 -0.12 0.00 -0.13 18 6 0.02 -0.00 0.02 -0.02 -0.00 -0.02 0.06 -0.04 0.05 19 6 0.03 -0.15 -0.04 0.03 0.06 -0.21 -0.00 -0.02 0.04 20 6 -0.02 0.10 0.02 -0.01 0.05 -0.22 -0.09 0.02 -0.16 21 6 -0.00 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.02 0.02 22 6 0.01 -0.00 0.03 -0.01 0.01 -0.03 0.03 0.02 0.07 23 6 -0.03 0.11 0.03 -0.09 0.05 -0.26 0.11 0.03 -0.00 24 6 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.03 0.03 -0.03 25 6 0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.02 -0.01 26 6 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.02 0.03 -0.02 27 6 -0.00 0.00 -0.02 -0.00 -0.00 0.02 0.01 0.03 -0.04 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 -0.02 -0.01 29 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.01 -0.04 30 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.01 31 6 -0.00 -0.00 0.02 0.00 0.01 -0.02 -0.03 0.02 0.07 32 1 -0.00 -0.01 -0.04 -0.00 0.05 -0.03 -0.05 -0.01 -0.02 33 1 -0.04 -0.02 0.17 -0.05 -0.03 0.18 0.05 -0.05 -0.58 34 1 -0.13 -0.01 -0.01 -0.16 -0.07 -0.09 0.33 0.04 0.03 35 1 0.01 -0.07 -0.04 -0.01 -0.04 -0.03 0.03 -0.01 0.01 36 1 0.01 -0.07 -0.01 -0.01 -0.01 0.03 0.02 -0.06 -0.07 37 1 0.02 -0.01 0.03 -0.01 0.01 0.04 0.01 0.02 0.04 38 1 -0.11 -0.06 -0.14 0.17 0.03 -0.00 0.09 0.02 0.08 39 1 0.13 -0.57 -0.13 0.08 -0.04 0.26 -0.03 -0.01 -0.06 40 1 0.12 -0.56 -0.15 -0.18 0.07 -0.38 -0.16 -0.05 -0.11 41 1 0.01 0.01 -0.00 0.29 0.15 -0.31 -0.25 -0.03 -0.11 42 1 -0.00 -0.04 -0.02 0.01 -0.00 0.01 0.00 0.05 0.03 43 1 -0.00 -0.01 0.04 0.01 0.02 -0.04 -0.03 0.08 0.12 44 1 0.01 0.02 0.02 -0.01 -0.01 -0.00 0.01 -0.03 -0.02 45 1 -0.02 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.01 -0.02 46 1 0.00 0.01 -0.02 -0.00 -0.00 0.02 0.01 0.02 -0.04 47 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.04 -0.03 -0.03 48 1 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.07 -0.02 -0.04 37 38 39 A A A Frequencies -- 541.5624 572.6895 573.3008 Red. masses -- 8.7501 7.1484 4.3841 Frc consts -- 1.5120 1.3813 0.8490 IR Inten -- 12.4160 1.6124 19.2025 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.05 -0.13 0.00 0.00 0.01 0.00 -0.03 0.03 2 9 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.04 3 9 0.02 0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.02 4 8 0.01 0.00 0.02 -0.01 0.01 -0.01 0.01 -0.02 0.01 5 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 0.05 -0.00 0.02 -0.03 0.01 -0.03 -0.01 0.02 -0.01 7 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 9 7 0.28 0.09 -0.15 -0.09 0.03 -0.13 0.02 -0.12 -0.04 10 6 -0.02 -0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 11 6 0.01 0.01 -0.01 -0.02 -0.01 0.02 0.02 0.03 -0.05 12 6 -0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 13 6 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.02 14 6 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.02 -0.03 15 6 0.02 0.03 -0.03 -0.01 -0.03 -0.01 -0.02 0.11 0.01 16 6 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.03 -0.02 -0.02 17 6 -0.01 0.00 -0.02 0.00 -0.00 0.00 0.03 0.00 0.03 18 6 -0.08 -0.05 0.11 -0.01 0.02 -0.02 0.01 -0.09 -0.03 19 6 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.03 -0.00 0.00 20 6 -0.01 0.00 -0.02 0.00 -0.00 0.00 0.03 0.00 0.02 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.06 -0.01 0.13 -0.01 -0.01 -0.04 -0.02 0.08 -0.00 23 6 0.02 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.24 -0.07 0.10 0.07 -0.00 0.12 0.03 -0.15 -0.03 25 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 -0.26 -0.05 -0.00 0.06 -0.03 0.11 -0.02 0.08 0.03 27 6 -0.17 -0.07 0.15 0.09 -0.02 0.09 -0.02 0.10 0.03 28 6 -0.25 -0.04 -0.04 -0.13 0.03 -0.20 -0.00 -0.05 -0.03 29 6 -0.12 -0.07 0.15 -0.07 0.05 -0.24 0.01 -0.06 -0.03 30 6 0.08 0.03 -0.05 -0.09 0.04 -0.15 0.04 -0.24 -0.07 31 6 0.29 0.08 -0.05 0.24 -0.11 0.50 -0.05 0.33 0.11 32 1 0.04 -0.00 0.01 -0.03 -0.00 0.01 0.03 0.01 -0.05 33 1 0.00 -0.01 -0.06 -0.00 0.00 0.02 -0.00 0.01 0.03 34 1 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 35 1 -0.01 -0.02 -0.02 0.01 0.04 0.04 -0.02 -0.11 -0.09 36 1 -0.01 0.01 0.01 0.02 -0.01 -0.02 -0.03 -0.03 0.01 37 1 -0.01 -0.01 -0.00 0.02 0.01 -0.00 -0.04 -0.02 0.03 38 1 -0.01 -0.00 -0.00 0.04 0.02 0.03 -0.02 -0.03 -0.05 39 1 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.04 0.00 0.04 40 1 -0.02 -0.02 -0.01 0.02 0.01 0.01 -0.04 0.02 0.00 41 1 -0.04 -0.01 -0.01 0.01 0.00 0.00 0.06 0.01 0.02 42 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 43 1 0.04 0.00 0.14 0.02 -0.01 -0.07 -0.01 0.11 -0.01 44 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 45 1 -0.17 -0.03 0.00 0.27 -0.02 0.12 -0.08 0.47 0.13 46 1 -0.12 -0.04 0.08 -0.02 -0.11 0.25 -0.10 0.46 0.13 47 1 -0.37 -0.11 0.13 -0.01 0.07 -0.37 -0.06 0.28 0.05 48 1 -0.34 -0.10 0.13 -0.24 -0.01 -0.26 -0.07 0.26 0.05 40 41 42 A A A Frequencies -- 588.6660 596.9592 619.2621 Red. masses -- 4.6039 1.7983 5.6487 Frc consts -- 0.9400 0.3776 1.2763 IR Inten -- 1.0125 85.4221 4.1064 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 -0.06 0.01 0.03 -0.05 -0.06 -0.03 0.09 2 9 -0.04 -0.05 0.13 0.01 0.00 -0.03 0.02 -0.06 -0.02 3 9 -0.03 0.02 -0.09 -0.00 -0.01 0.02 0.00 0.06 0.02 4 8 -0.07 0.02 0.01 -0.01 0.04 -0.04 0.01 0.05 0.03 5 7 0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.02 -0.02 -0.00 6 7 -0.02 0.06 0.04 -0.01 0.02 0.04 0.04 0.03 -0.12 7 7 -0.01 0.00 -0.01 0.01 0.02 0.02 0.02 0.04 0.04 8 7 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.03 0.01 -0.02 9 7 -0.00 -0.03 -0.00 -0.01 -0.01 0.00 0.04 0.01 -0.01 10 6 0.04 -0.03 0.03 0.00 -0.02 -0.03 0.02 -0.11 -0.04 11 6 -0.02 -0.11 0.12 -0.05 -0.05 0.06 0.17 -0.03 0.07 12 6 0.02 -0.00 0.04 -0.01 -0.03 -0.07 -0.02 -0.09 -0.11 13 6 0.08 0.04 -0.08 -0.02 -0.00 0.02 0.00 -0.08 -0.01 14 6 0.01 0.03 0.05 -0.00 0.02 0.03 0.01 0.05 0.05 15 6 0.04 -0.19 0.00 -0.00 -0.11 0.01 0.12 0.02 -0.02 16 6 0.18 0.07 0.03 -0.05 0.03 0.01 -0.09 0.32 0.09 17 6 -0.12 0.01 -0.09 0.04 -0.01 0.02 0.00 -0.02 -0.00 18 6 -0.01 0.06 0.03 -0.00 0.04 0.03 -0.01 0.02 -0.07 19 6 0.20 0.04 -0.03 -0.05 -0.03 0.00 -0.02 0.00 0.01 20 6 -0.13 -0.02 -0.06 0.04 0.00 0.02 -0.01 0.07 0.01 21 6 -0.01 0.00 -0.01 0.01 0.02 0.02 0.02 0.05 0.02 22 6 0.01 -0.03 0.02 0.02 -0.02 0.03 -0.05 0.00 -0.09 23 6 -0.03 -0.03 0.01 0.00 0.01 -0.00 0.07 -0.29 -0.07 24 6 0.02 -0.08 -0.03 0.01 -0.03 -0.02 -0.01 -0.01 0.02 25 6 -0.00 0.01 0.00 -0.02 -0.00 -0.01 -0.02 0.01 -0.01 26 6 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.04 -0.02 0.04 27 6 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.03 28 6 0.01 0.01 0.01 0.02 0.01 0.00 -0.06 -0.01 0.00 29 6 0.00 0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 30 6 0.02 -0.10 -0.02 0.01 -0.04 -0.00 -0.00 -0.00 -0.01 31 6 -0.03 0.08 0.02 -0.01 0.02 0.01 0.02 0.01 -0.04 32 1 -0.03 -0.07 0.13 -0.07 -0.02 0.06 0.21 -0.02 0.11 33 1 0.02 0.00 0.03 -0.01 -0.03 -0.06 -0.00 -0.08 -0.24 34 1 0.02 0.02 0.05 0.00 -0.06 -0.08 0.10 -0.08 -0.05 35 1 0.01 0.23 0.16 0.02 0.14 0.12 -0.06 0.06 -0.00 36 1 0.03 0.08 -0.03 0.03 0.02 -0.04 -0.08 0.25 0.18 37 1 0.06 -0.01 -0.13 0.04 0.01 -0.05 -0.09 -0.05 -0.13 38 1 -0.37 -0.04 -0.09 0.70 0.23 0.50 -0.20 0.01 0.04 39 1 -0.21 -0.01 -0.18 0.09 0.01 0.08 -0.01 0.05 0.02 40 1 0.31 0.02 0.07 -0.06 -0.08 -0.03 -0.04 -0.02 -0.02 41 1 -0.21 -0.03 -0.03 0.06 0.02 0.01 -0.10 0.46 0.11 42 1 -0.02 -0.00 -0.02 0.04 0.04 0.04 0.05 0.12 0.07 43 1 0.01 -0.22 0.01 0.00 -0.13 0.04 0.03 0.02 -0.15 44 1 0.01 0.02 0.00 -0.03 -0.01 -0.02 -0.02 -0.02 -0.04 45 1 -0.04 0.19 0.04 -0.01 0.07 0.00 -0.03 -0.01 0.04 46 1 -0.03 0.18 0.03 -0.01 0.07 0.00 0.00 -0.00 0.04 47 1 -0.03 0.20 0.05 0.00 0.09 0.02 -0.07 -0.00 0.01 48 1 -0.02 0.18 0.04 0.01 0.08 0.02 -0.05 0.00 0.00 43 44 45 A A A Frequencies -- 626.3514 631.8694 645.6037 Red. masses -- 2.0065 5.3597 3.1814 Frc consts -- 0.4638 1.2608 0.7813 IR Inten -- 80.1338 11.3599 20.6246 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 0.05 -0.05 -0.00 0.11 -0.01 -0.01 -0.02 2 9 -0.02 -0.01 0.04 0.01 0.04 0.00 -0.01 0.02 -0.01 3 9 -0.01 -0.00 -0.03 0.11 -0.02 0.03 -0.05 -0.03 -0.01 4 8 -0.08 -0.03 0.01 0.04 -0.00 -0.02 0.01 0.06 0.03 5 7 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.04 -0.05 -0.02 6 7 0.03 0.01 -0.06 0.06 0.05 -0.11 -0.01 0.00 0.00 7 7 0.00 0.01 -0.01 -0.01 -0.02 -0.01 0.05 0.06 0.06 8 7 0.00 -0.00 0.01 0.01 0.00 0.00 -0.04 0.00 -0.04 9 7 0.02 0.01 -0.00 0.04 0.00 -0.01 -0.00 0.00 0.00 10 6 -0.00 -0.02 0.04 0.01 0.03 -0.00 0.00 -0.11 -0.05 11 6 0.06 -0.01 -0.00 0.13 0.05 0.01 0.02 -0.07 0.07 12 6 0.01 0.02 0.03 0.00 0.02 0.01 -0.03 -0.11 -0.13 13 6 0.02 0.03 -0.03 -0.11 0.02 0.00 0.04 -0.00 0.02 14 6 0.00 -0.02 -0.02 0.03 0.05 0.06 -0.01 0.01 0.02 15 6 0.03 0.12 -0.01 0.17 -0.21 -0.10 -0.01 0.08 0.05 16 6 0.07 0.00 -0.01 -0.08 -0.14 0.00 0.03 0.02 -0.01 17 6 -0.04 -0.00 -0.05 -0.07 0.06 -0.03 0.03 0.11 0.07 18 6 0.01 -0.05 -0.04 -0.03 0.16 -0.02 0.01 -0.06 -0.02 19 6 0.08 0.00 -0.01 -0.10 -0.08 0.03 0.05 -0.06 -0.04 20 6 -0.04 -0.03 -0.02 -0.02 -0.07 -0.10 0.07 -0.10 0.03 21 6 0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.04 0.06 0.04 22 6 -0.02 0.02 -0.03 -0.03 -0.04 -0.08 -0.01 0.01 -0.00 23 6 -0.02 0.06 0.03 0.01 0.23 0.05 -0.07 0.19 0.04 24 6 -0.01 0.01 0.01 -0.00 -0.04 0.01 0.00 0.01 0.00 25 6 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.02 0.00 -0.02 26 6 -0.02 0.01 0.02 -0.04 -0.06 0.03 -0.00 0.01 0.01 27 6 -0.00 0.01 0.01 0.01 -0.03 0.02 0.01 0.01 0.00 28 6 -0.03 -0.02 -0.00 -0.08 0.01 0.01 -0.00 -0.01 -0.00 29 6 -0.00 -0.01 0.00 -0.01 0.02 0.01 0.01 -0.01 -0.01 30 6 -0.00 0.02 0.00 0.01 -0.05 -0.02 -0.00 0.02 0.00 31 6 0.01 -0.00 -0.02 0.01 0.03 -0.04 -0.00 -0.00 -0.01 32 1 0.12 -0.06 0.02 0.17 0.05 0.05 0.03 -0.05 0.08 33 1 0.01 0.05 0.02 -0.00 0.01 0.07 -0.02 -0.09 -0.26 34 1 0.03 0.05 0.05 -0.04 -0.01 -0.03 0.08 -0.12 -0.08 35 1 -0.02 -0.07 -0.07 -0.01 -0.01 -0.00 -0.04 0.13 0.06 36 1 -0.04 0.05 0.04 -0.01 0.09 0.13 -0.03 0.14 0.03 37 1 -0.06 -0.05 -0.05 -0.01 0.03 0.05 -0.03 -0.05 -0.16 38 1 0.70 0.16 0.51 -0.04 -0.03 -0.12 -0.44 -0.04 -0.11 39 1 -0.04 0.02 -0.05 -0.01 -0.03 -0.01 0.03 -0.01 0.02 40 1 0.15 -0.06 0.03 -0.20 -0.21 -0.12 0.15 -0.29 -0.05 41 1 -0.08 -0.11 -0.02 -0.03 -0.43 -0.15 0.21 -0.41 -0.08 42 1 0.04 -0.00 0.01 -0.03 -0.03 -0.02 0.12 0.17 0.12 43 1 -0.01 0.15 -0.03 0.11 -0.31 -0.21 -0.04 0.13 0.03 44 1 -0.03 0.01 -0.00 0.01 0.00 0.01 -0.02 -0.02 -0.04 45 1 -0.01 -0.05 0.01 -0.06 0.07 0.07 0.01 -0.03 0.00 46 1 0.01 -0.04 0.00 -0.01 0.07 0.05 0.01 -0.02 -0.00 47 1 -0.02 -0.08 -0.01 -0.12 0.16 0.06 0.01 -0.06 -0.02 48 1 -0.01 -0.07 -0.01 -0.07 0.15 0.04 0.01 -0.05 -0.02 46 47 48 A A A Frequencies -- 659.6723 673.7452 693.4170 Red. masses -- 7.4320 3.7857 4.0154 Frc consts -- 1.9055 1.0125 1.1375 IR Inten -- 0.2433 19.0923 11.7160 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.04 -0.01 -0.00 -0.01 0.01 -0.01 0.03 2 9 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.01 3 9 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.07 -0.01 -0.02 4 8 0.00 0.00 -0.00 0.01 0.04 -0.02 -0.02 -0.03 0.07 5 7 0.01 0.01 0.01 0.19 0.12 0.15 0.00 0.01 0.01 6 7 0.01 -0.01 0.07 -0.01 0.03 0.00 0.05 -0.15 -0.04 7 7 -0.01 -0.01 -0.01 -0.12 -0.05 -0.07 0.07 0.04 0.05 8 7 0.01 0.00 0.00 0.09 0.14 0.08 0.11 0.07 0.08 9 7 0.01 -0.01 0.06 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.00 0.01 -0.00 0.02 -0.05 -0.04 -0.09 -0.00 -0.01 11 6 -0.03 -0.01 -0.00 0.03 -0.06 0.05 -0.04 0.07 -0.06 12 6 0.00 0.01 0.01 0.06 -0.09 -0.01 -0.06 -0.01 -0.08 13 6 0.00 0.01 0.00 0.00 -0.03 -0.00 0.04 -0.00 -0.01 14 6 -0.01 -0.01 -0.01 -0.00 0.00 0.02 -0.01 0.00 -0.02 15 6 -0.03 0.00 0.03 0.00 0.03 0.03 -0.02 0.09 -0.04 16 6 0.00 -0.01 -0.00 -0.03 0.04 0.01 0.06 0.03 -0.01 17 6 0.01 -0.01 0.00 -0.00 0.03 0.01 0.06 0.02 0.02 18 6 0.01 -0.02 0.03 0.01 -0.07 -0.02 -0.04 0.23 0.06 19 6 -0.00 0.01 0.00 -0.02 -0.03 -0.00 0.07 0.02 -0.02 20 6 0.00 0.01 0.01 0.01 -0.03 -0.01 0.05 -0.01 0.06 21 6 -0.01 -0.01 -0.01 -0.16 -0.08 -0.13 -0.06 -0.05 -0.03 22 6 0.02 -0.01 0.06 -0.01 0.02 -0.00 0.01 -0.05 -0.00 23 6 0.00 -0.02 -0.00 -0.01 0.04 0.01 -0.03 -0.00 0.00 24 6 0.04 -0.01 0.07 0.00 -0.00 -0.00 -0.01 0.04 0.01 25 6 0.00 0.00 0.00 -0.04 0.02 -0.03 -0.09 -0.09 -0.07 26 6 -0.17 -0.10 0.28 -0.00 0.02 0.00 0.01 -0.09 -0.02 27 6 0.36 0.07 0.05 -0.01 0.02 0.00 0.01 -0.07 -0.02 28 6 -0.30 -0.06 -0.01 0.01 -0.01 -0.00 -0.02 0.05 0.01 29 6 0.20 0.10 -0.25 -0.00 -0.02 0.00 -0.01 0.05 0.01 30 6 -0.03 0.01 -0.06 -0.00 0.02 0.01 0.02 -0.08 -0.02 31 6 -0.14 0.03 -0.25 0.00 -0.00 0.00 -0.00 0.01 -0.00 32 1 -0.05 -0.00 -0.02 0.02 -0.04 0.06 -0.00 0.02 -0.05 33 1 0.00 -0.00 0.02 0.08 -0.24 0.03 -0.03 -0.03 -0.26 34 1 -0.01 0.00 0.00 0.02 -0.12 -0.04 0.08 0.04 0.01 35 1 0.00 0.00 0.00 -0.03 0.10 0.05 0.02 -0.09 -0.05 36 1 0.01 -0.03 -0.03 -0.02 0.11 0.03 0.01 -0.08 -0.03 37 1 0.01 0.00 0.00 -0.02 -0.05 -0.13 -0.00 0.05 0.13 38 1 0.00 0.00 -0.01 0.01 0.05 0.10 0.03 -0.03 0.03 39 1 0.01 -0.01 0.00 0.01 0.03 0.02 0.05 0.02 0.01 40 1 -0.00 0.04 0.01 -0.01 -0.11 -0.04 0.16 -0.00 0.06 41 1 0.01 0.04 0.01 0.03 -0.07 -0.02 0.11 0.01 0.04 42 1 -0.02 -0.02 -0.02 -0.54 -0.32 -0.40 -0.18 -0.17 -0.14 43 1 -0.06 -0.01 0.13 -0.04 0.15 0.03 0.09 -0.38 -0.08 44 1 0.00 0.00 0.00 -0.11 -0.06 -0.10 -0.29 -0.25 -0.23 45 1 -0.09 -0.09 0.29 0.01 -0.02 -0.01 -0.02 0.04 0.01 46 1 0.33 0.04 0.09 -0.00 -0.02 -0.00 -0.00 0.02 0.00 47 1 -0.26 -0.05 -0.07 0.02 -0.08 -0.02 -0.06 0.25 0.07 48 1 0.15 0.08 -0.26 0.01 -0.07 -0.01 -0.05 0.25 0.06 49 50 51 A A A Frequencies -- 699.8173 718.4057 725.8135 Red. masses -- 4.1001 5.3305 4.4171 Frc consts -- 1.1831 1.6209 1.3710 IR Inten -- 32.5821 12.0584 9.4742 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.01 0.00 -0.09 -0.02 -0.01 0.01 2 9 0.00 0.00 -0.00 0.01 0.00 -0.03 -0.00 0.03 0.01 3 9 0.03 0.01 0.01 0.11 0.02 0.02 -0.00 0.00 0.00 4 8 0.01 0.00 -0.02 0.02 0.03 -0.09 0.01 0.04 -0.02 5 7 -0.10 -0.06 -0.08 -0.04 -0.05 -0.04 -0.00 -0.04 -0.00 6 7 -0.03 0.11 0.03 -0.06 -0.16 0.04 0.04 -0.02 -0.04 7 7 0.18 0.11 0.12 0.03 0.05 0.02 -0.01 0.04 0.02 8 7 0.15 0.08 0.11 0.01 0.02 0.01 -0.02 0.04 -0.01 9 7 -0.00 0.00 0.00 -0.02 -0.01 0.01 0.01 -0.00 -0.01 10 6 0.04 0.03 0.02 0.15 -0.03 0.03 0.02 -0.04 -0.03 11 6 0.01 -0.01 0.01 0.12 -0.08 0.05 0.01 -0.12 0.08 12 6 -0.02 0.07 0.01 0.09 0.03 0.14 0.05 -0.12 -0.03 13 6 -0.02 0.03 0.01 -0.01 -0.09 0.00 -0.07 0.31 0.08 14 6 0.00 -0.00 0.00 0.01 -0.03 -0.02 0.00 -0.02 0.02 15 6 0.02 -0.10 -0.00 -0.08 0.18 0.20 0.03 0.10 0.01 16 6 -0.02 -0.03 -0.00 -0.08 0.05 0.03 0.05 -0.25 -0.06 17 6 -0.03 -0.02 -0.01 -0.13 -0.01 0.02 0.02 -0.08 -0.02 18 6 0.03 -0.14 -0.03 -0.07 0.11 0.01 0.01 0.03 -0.00 19 6 -0.03 0.00 0.01 -0.06 -0.04 0.00 -0.03 0.07 0.02 20 6 -0.03 0.02 -0.02 -0.09 -0.03 -0.10 -0.02 0.13 0.03 21 6 -0.03 -0.05 -0.02 0.01 0.01 -0.01 -0.00 0.03 -0.01 22 6 -0.01 0.03 0.00 0.01 -0.06 -0.03 0.00 -0.03 -0.02 23 6 0.02 -0.01 -0.01 0.04 0.04 0.00 0.03 -0.11 -0.03 24 6 0.01 -0.03 -0.01 -0.02 0.08 0.03 -0.00 0.04 0.01 25 6 -0.14 -0.15 -0.11 -0.04 -0.00 -0.02 -0.03 0.03 -0.01 26 6 -0.01 0.05 0.01 0.04 -0.06 -0.03 -0.00 -0.03 0.00 27 6 -0.01 0.05 0.01 0.04 -0.07 -0.00 -0.01 -0.03 -0.01 28 6 0.01 -0.04 -0.01 0.02 0.07 0.00 -0.01 0.02 0.01 29 6 0.01 -0.04 -0.01 0.00 0.06 0.01 -0.02 0.02 0.01 30 6 -0.01 0.06 0.01 0.02 -0.10 -0.03 0.01 -0.05 -0.01 31 6 0.00 -0.01 -0.00 -0.02 0.01 0.02 0.01 0.01 -0.00 32 1 -0.00 0.00 0.01 0.02 -0.06 -0.02 0.05 -0.08 0.14 33 1 -0.06 0.18 0.07 0.03 0.16 0.39 0.04 -0.12 0.04 34 1 -0.04 0.06 0.00 -0.09 0.00 0.05 -0.01 -0.18 -0.09 35 1 0.01 0.02 0.02 -0.11 -0.03 -0.12 -0.02 0.19 0.11 36 1 0.01 -0.00 -0.00 -0.11 0.20 0.17 -0.01 0.13 -0.02 37 1 0.02 -0.00 -0.01 -0.11 -0.14 -0.23 0.00 -0.10 -0.24 38 1 -0.09 -0.03 -0.10 -0.02 0.03 0.01 -0.11 0.03 0.02 39 1 -0.03 -0.05 -0.02 -0.14 0.07 0.04 0.11 -0.42 -0.09 40 1 -0.08 0.05 -0.01 -0.15 -0.14 -0.12 -0.11 0.42 0.10 41 1 -0.05 0.00 -0.02 -0.16 -0.01 -0.07 0.03 -0.10 -0.03 42 1 -0.09 -0.13 -0.08 0.04 0.04 0.01 -0.02 0.07 -0.01 43 1 -0.04 0.20 0.04 -0.05 0.09 0.03 -0.03 0.16 0.02 44 1 -0.48 -0.40 -0.37 -0.10 -0.05 -0.06 -0.03 0.01 -0.04 45 1 0.00 -0.01 -0.00 0.07 -0.05 -0.02 -0.01 -0.06 -0.01 46 1 -0.00 -0.00 0.00 0.04 -0.06 -0.01 -0.01 -0.05 -0.01 47 1 0.03 -0.16 -0.04 0.00 0.21 0.02 -0.03 0.07 0.03 48 1 0.03 -0.16 -0.04 -0.04 0.21 0.05 -0.03 0.08 0.02 52 53 54 A A A Frequencies -- 739.5168 756.9484 778.7236 Red. masses -- 2.0545 7.2407 3.1699 Frc consts -- 0.6620 2.4444 1.1325 IR Inten -- 25.2556 2.9692 49.3472 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.01 0.01 -0.00 0.02 -0.02 -0.01 0.01 2 9 0.00 -0.00 0.01 -0.04 0.05 -0.21 0.00 0.00 -0.01 3 9 -0.01 -0.00 -0.00 0.18 0.04 0.00 0.01 0.00 0.00 4 8 0.00 -0.00 0.01 0.00 -0.01 0.05 0.02 0.04 -0.04 5 7 0.00 0.01 0.00 0.02 0.01 0.02 -0.00 0.07 0.01 6 7 -0.00 0.07 0.00 0.02 0.03 -0.01 0.04 -0.03 -0.02 7 7 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.05 -0.01 8 7 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.03 -0.06 0.01 9 7 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.05 0.02 -0.02 10 6 -0.02 0.02 0.00 -0.04 0.00 -0.02 -0.01 0.03 -0.01 11 6 -0.03 0.01 -0.01 -0.06 0.04 -0.03 -0.05 -0.11 0.09 12 6 -0.02 0.03 -0.01 -0.03 -0.06 -0.08 -0.09 0.16 -0.05 13 6 0.01 -0.02 -0.01 0.03 -0.02 0.18 0.01 -0.02 0.00 14 6 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.01 -0.07 -0.03 15 6 0.02 -0.05 -0.04 0.00 -0.03 -0.07 0.01 0.07 0.00 16 6 -0.00 0.02 0.01 0.08 0.02 -0.05 -0.01 0.01 0.00 17 6 0.02 0.01 -0.01 -0.31 -0.18 0.39 -0.01 -0.01 0.03 18 6 0.02 -0.07 -0.01 0.01 -0.02 0.01 0.03 0.13 0.02 19 6 0.00 -0.01 0.00 0.18 0.08 -0.13 -0.00 0.00 -0.01 20 6 0.02 -0.01 0.01 -0.16 -0.03 -0.01 0.00 -0.01 0.00 21 6 -0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.01 -0.03 0.04 22 6 0.02 -0.09 -0.02 0.00 -0.00 0.01 0.04 -0.11 -0.04 23 6 -0.01 0.01 0.00 0.03 0.01 -0.02 0.00 0.01 -0.00 24 6 -0.02 0.13 0.03 -0.00 0.01 0.00 0.07 -0.08 -0.05 25 6 0.01 -0.01 0.00 0.00 0.01 -0.00 0.04 -0.04 0.01 26 6 0.01 -0.05 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.08 27 6 0.01 -0.07 -0.02 -0.00 -0.00 -0.00 -0.06 0.02 -0.04 28 6 -0.02 0.07 0.02 -0.01 0.01 0.00 0.01 -0.07 0.04 29 6 -0.02 0.07 0.02 -0.00 0.01 0.00 -0.03 -0.05 -0.05 30 6 0.03 -0.14 -0.03 0.00 -0.01 -0.00 -0.04 0.09 0.03 31 6 -0.01 0.04 0.01 -0.00 0.01 -0.00 0.04 -0.02 -0.03 32 1 -0.01 0.02 0.01 -0.03 0.04 -0.02 -0.02 -0.05 0.15 33 1 -0.02 0.01 -0.04 -0.01 -0.11 -0.15 -0.09 0.16 -0.00 34 1 -0.00 0.03 -0.00 0.03 -0.07 -0.06 -0.11 0.19 -0.05 35 1 0.03 0.02 0.04 0.05 -0.00 0.04 0.02 0.18 0.12 36 1 0.03 -0.05 -0.05 0.04 -0.10 -0.07 0.04 -0.01 -0.17 37 1 0.03 0.03 0.04 0.04 0.08 0.13 0.06 -0.11 -0.24 38 1 0.00 -0.01 -0.02 0.09 0.01 0.07 -0.06 0.02 -0.06 39 1 0.01 0.05 -0.00 -0.29 -0.17 0.42 -0.02 0.03 0.04 40 1 0.01 -0.03 0.00 0.25 0.09 -0.08 -0.00 -0.01 -0.02 41 1 0.01 0.02 0.01 0.08 0.03 -0.07 0.01 0.04 0.01 42 1 0.00 -0.02 0.00 -0.03 0.00 -0.01 0.00 -0.10 0.02 43 1 -0.16 0.81 0.18 -0.01 0.05 0.03 -0.12 0.57 0.12 44 1 0.01 -0.00 0.01 0.02 0.01 0.00 0.05 -0.03 0.03 45 1 0.05 -0.28 -0.06 -0.00 -0.04 -0.01 -0.13 0.22 0.13 46 1 0.04 -0.21 -0.05 0.01 -0.03 -0.01 -0.16 0.23 0.09 47 1 -0.03 0.11 0.03 -0.01 -0.00 0.00 0.01 0.01 0.04 48 1 -0.03 0.16 0.04 0.00 0.01 -0.00 -0.01 0.04 -0.03 55 56 57 A A A Frequencies -- 782.5522 785.1928 787.2633 Red. masses -- 2.4741 4.4515 4.1726 Frc consts -- 0.8927 1.6170 1.5237 IR Inten -- 20.9530 1.9580 16.0343 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.00 0.01 0.01 -0.04 -0.03 0.01 -0.06 2 9 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 4 8 -0.01 -0.03 0.02 -0.01 0.00 0.04 -0.03 -0.04 0.07 5 7 0.00 -0.05 -0.01 0.02 0.12 0.03 0.01 0.00 0.01 6 7 -0.02 -0.01 -0.01 -0.06 -0.00 0.01 -0.08 -0.03 0.15 7 7 -0.01 0.03 0.00 0.00 -0.08 -0.01 -0.01 -0.00 -0.00 8 7 -0.02 0.03 -0.00 0.04 -0.07 0.01 -0.00 0.00 -0.00 9 7 -0.05 -0.01 0.02 -0.08 -0.03 0.04 0.09 0.03 -0.04 10 6 0.00 -0.02 0.01 -0.04 0.02 0.00 -0.02 -0.01 0.01 11 6 0.02 0.07 -0.06 0.19 -0.02 0.03 0.15 0.11 -0.08 12 6 0.06 -0.10 0.03 -0.17 0.16 -0.16 -0.03 -0.05 -0.06 13 6 -0.00 0.01 -0.00 -0.02 0.07 0.02 -0.01 0.05 0.01 14 6 0.00 0.05 0.02 0.05 -0.02 -0.02 0.03 0.05 0.01 15 6 -0.00 -0.03 -0.02 0.03 -0.04 0.11 -0.02 -0.12 0.18 16 6 0.00 -0.00 -0.00 0.02 -0.04 -0.01 0.02 -0.02 -0.01 17 6 0.00 0.00 -0.01 -0.00 0.00 0.02 0.00 0.01 -0.00 18 6 -0.07 0.10 0.04 -0.09 -0.03 -0.01 0.04 0.04 -0.08 19 6 0.00 0.00 0.00 0.02 0.01 -0.00 0.02 0.01 -0.00 20 6 -0.00 0.00 -0.00 -0.01 0.04 0.02 -0.00 0.03 0.01 21 6 0.01 0.02 -0.02 -0.02 -0.04 0.06 -0.00 0.00 -0.00 22 6 0.01 -0.14 -0.01 -0.03 -0.00 0.00 0.03 -0.00 -0.11 23 6 -0.00 -0.00 0.00 0.01 -0.03 -0.01 0.00 -0.02 -0.00 24 6 -0.03 -0.11 -0.00 -0.09 -0.02 0.04 0.10 0.02 -0.05 25 6 -0.03 0.03 -0.01 0.06 -0.06 0.02 -0.00 0.00 -0.00 26 6 -0.01 0.04 -0.07 0.00 0.03 -0.13 0.02 -0.03 0.16 27 6 0.05 0.02 0.05 0.10 -0.00 0.09 -0.11 0.00 -0.08 28 6 0.01 -0.04 -0.07 0.00 0.03 -0.10 0.03 -0.03 0.11 29 6 0.05 -0.05 0.02 0.07 0.00 0.07 -0.08 -0.01 -0.08 30 6 0.01 0.10 0.01 0.05 0.01 -0.02 -0.06 -0.01 0.02 31 6 -0.03 -0.04 0.01 -0.06 -0.02 0.03 0.07 0.02 -0.03 32 1 0.01 0.04 -0.08 0.18 -0.14 -0.05 0.04 -0.04 -0.25 33 1 0.06 -0.10 0.00 -0.15 0.11 -0.24 -0.00 -0.09 -0.17 34 1 0.07 -0.12 0.03 -0.08 0.20 -0.11 0.05 -0.04 -0.02 35 1 0.00 -0.10 -0.06 -0.10 -0.18 -0.23 -0.08 -0.33 -0.29 36 1 -0.02 -0.01 0.09 -0.12 0.20 0.28 -0.12 0.09 0.34 37 1 -0.03 0.08 0.17 -0.13 -0.13 -0.12 -0.14 0.05 0.22 38 1 0.04 -0.01 0.03 0.02 0.00 0.02 0.09 -0.02 0.07 39 1 0.01 -0.01 -0.02 0.05 -0.20 -0.02 0.04 -0.13 -0.03 40 1 0.01 0.01 0.01 0.02 0.09 0.03 0.03 0.06 0.03 41 1 -0.01 -0.02 -0.00 0.06 -0.19 -0.04 0.03 -0.13 -0.03 42 1 -0.00 0.06 -0.01 -0.04 -0.15 0.00 -0.02 -0.00 -0.01 43 1 -0.15 0.73 0.17 0.01 -0.00 -0.03 -0.07 0.21 -0.01 44 1 -0.03 0.02 -0.02 0.08 -0.03 0.05 0.01 0.01 0.00 45 1 0.02 0.27 -0.01 0.15 0.03 -0.13 -0.12 -0.04 0.15 46 1 0.05 0.29 0.04 0.20 0.02 -0.04 -0.22 -0.03 0.08 47 1 -0.02 0.02 -0.02 -0.03 -0.00 -0.06 0.09 0.00 0.03 48 1 -0.00 0.03 0.04 -0.00 -0.03 0.07 -0.02 0.02 -0.07 58 59 60 A A A Frequencies -- 837.2644 844.7638 851.0717 Red. masses -- 1.4173 1.4357 1.3678 Frc consts -- 0.5854 0.6036 0.5837 IR Inten -- 0.4526 79.8311 12.5727 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 3 9 -0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 7 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 12 6 -0.00 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 13 6 -0.02 0.07 0.02 -0.01 0.05 0.01 -0.00 0.00 0.00 14 6 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.01 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 16 6 0.01 -0.06 -0.01 -0.01 0.03 0.01 0.00 -0.00 -0.00 17 6 0.02 -0.07 -0.02 0.01 -0.03 -0.01 0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.04 -0.01 19 6 -0.02 0.10 0.02 0.03 -0.12 -0.03 0.00 -0.00 -0.00 20 6 0.02 -0.09 -0.02 0.02 -0.08 -0.02 0.00 -0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.01 0.00 23 6 -0.01 0.02 0.00 -0.02 0.09 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.07 0.02 25 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.11 -0.03 27 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.03 0.01 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.09 -0.02 29 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.04 0.01 30 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.03 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 32 1 0.03 -0.03 -0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.02 -0.02 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 34 1 -0.01 -0.03 -0.03 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 35 1 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 36 1 -0.02 0.03 0.04 -0.01 0.02 0.03 0.00 -0.00 0.00 37 1 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 38 1 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 0.00 -0.00 0.00 39 1 -0.10 0.40 0.09 -0.04 0.17 0.04 -0.00 0.00 0.00 40 1 0.13 -0.57 -0.14 -0.16 0.75 0.19 -0.00 0.00 0.00 41 1 -0.13 0.61 0.16 -0.11 0.52 0.13 -0.00 0.00 0.00 42 1 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 43 1 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.03 0.01 44 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.13 0.63 0.15 46 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.05 -0.24 -0.06 47 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.12 0.60 0.14 48 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 -0.25 -0.06 61 62 63 A A A Frequencies -- 873.6426 879.5759 884.9678 Red. masses -- 1.6082 1.4246 5.3378 Frc consts -- 0.7232 0.6494 2.4630 IR Inten -- 34.9835 18.6169 41.6659 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.16 -0.03 -0.02 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 5 7 -0.00 0.00 0.00 0.03 0.02 0.02 -0.00 -0.02 -0.01 6 7 -0.00 0.02 0.00 0.00 -0.00 0.00 0.05 -0.02 0.12 7 7 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.01 -0.00 8 7 0.00 -0.00 -0.00 0.03 0.02 0.02 -0.01 0.00 -0.00 9 7 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 10 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.02 0.02 -0.01 11 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 0.01 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.03 13 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 14 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.02 -0.03 15 6 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.03 -0.01 0.09 16 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 18 6 0.01 -0.08 -0.02 0.00 0.00 -0.00 0.16 0.06 -0.09 19 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 21 6 0.00 0.00 0.00 -0.12 -0.10 -0.09 0.02 0.01 0.00 22 6 -0.01 0.03 0.01 0.01 0.00 -0.00 0.34 0.10 -0.13 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 24 6 -0.02 0.12 0.03 0.00 0.00 -0.00 0.04 0.02 -0.02 25 6 0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.00 0.01 0.00 26 6 0.01 -0.04 -0.01 -0.00 0.00 -0.00 -0.06 0.01 -0.09 27 6 0.02 -0.09 -0.02 0.00 -0.00 0.00 0.05 -0.02 0.13 28 6 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.14 -0.00 -0.11 29 6 0.02 -0.11 -0.03 0.00 -0.00 0.01 0.01 -0.04 0.17 30 6 -0.01 0.07 0.02 0.00 0.00 -0.00 0.03 0.01 -0.02 31 6 0.01 -0.03 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 32 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.11 0.05 -0.01 33 1 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.02 -0.02 -0.02 34 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.03 -0.01 0.04 35 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.04 0.04 0.06 36 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.12 -0.15 37 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.05 0.02 0.01 38 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.02 0.00 -0.03 39 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.01 40 1 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.02 -0.00 0.00 41 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.07 -0.01 42 1 -0.00 -0.00 -0.00 0.64 0.52 0.51 -0.06 -0.05 -0.06 43 1 0.01 -0.07 -0.02 0.02 0.01 -0.01 0.56 0.17 -0.30 44 1 0.00 -0.00 -0.00 0.10 0.08 0.08 -0.02 -0.01 -0.01 45 1 -0.02 0.12 0.03 0.00 0.00 -0.00 0.04 0.04 -0.10 46 1 -0.11 0.56 0.13 0.00 0.00 0.00 0.07 0.00 0.12 47 1 -0.03 0.14 0.03 -0.01 -0.00 -0.00 -0.22 -0.04 -0.00 48 1 -0.14 0.72 0.17 -0.01 0.00 0.01 -0.15 -0.05 0.17 64 65 66 A A A Frequencies -- 912.6088 928.8800 932.9836 Red. masses -- 1.4068 2.8306 4.2215 Frc consts -- 0.6903 1.4390 2.1650 IR Inten -- 6.0383 19.0472 2.5066 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.03 0.01 0.00 -0.06 -0.01 -0.01 2 9 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.01 3 9 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 4 8 0.00 0.00 -0.01 0.08 0.04 -0.13 0.04 0.02 -0.07 5 7 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 0.00 0.04 -0.00 0.07 -0.11 0.02 -0.18 7 7 0.02 0.02 0.01 0.03 0.01 -0.05 0.02 0.01 -0.03 8 7 0.02 0.02 0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 10 6 -0.00 -0.00 -0.00 -0.14 -0.01 -0.02 -0.07 -0.02 -0.01 11 6 0.00 -0.00 0.00 0.02 -0.02 0.01 0.04 -0.02 -0.01 12 6 -0.01 -0.00 0.01 -0.11 -0.04 0.20 -0.06 -0.02 0.10 13 6 -0.00 0.00 -0.00 -0.05 -0.00 -0.00 -0.02 0.01 0.00 14 6 0.00 -0.00 0.00 0.01 -0.01 0.02 0.05 0.03 0.03 15 6 0.00 -0.00 0.00 0.02 -0.02 0.02 -0.01 -0.01 -0.04 16 6 -0.00 -0.00 0.00 0.01 -0.00 0.02 0.01 -0.01 0.01 17 6 -0.00 0.00 0.00 0.01 -0.01 0.03 0.00 -0.00 0.01 18 6 0.00 0.00 -0.00 0.04 0.01 -0.03 -0.13 -0.04 0.06 19 6 0.00 0.00 -0.00 0.04 0.01 -0.01 0.02 0.01 -0.01 20 6 0.00 -0.00 0.00 0.03 -0.00 0.03 0.01 -0.01 0.01 21 6 0.02 0.02 0.01 0.03 -0.00 -0.04 0.01 -0.00 -0.02 22 6 -0.00 -0.00 -0.00 -0.12 -0.01 -0.08 0.30 0.02 0.21 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 0.00 -0.00 0.02 0.00 -0.01 -0.06 -0.02 0.02 25 6 -0.12 -0.10 -0.09 -0.00 0.01 0.02 -0.00 0.00 0.01 26 6 -0.00 0.00 -0.00 -0.01 0.00 -0.02 0.03 -0.01 0.05 27 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.02 0.01 -0.04 28 6 -0.00 0.00 -0.00 -0.02 0.00 -0.02 0.08 -0.00 0.06 29 6 0.00 -0.00 0.00 -0.00 -0.01 0.03 0.00 0.02 -0.10 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.01 31 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 32 1 0.00 0.00 0.00 0.06 -0.05 0.02 0.04 -0.14 -0.07 33 1 -0.00 0.00 -0.02 -0.02 -0.01 -0.43 -0.02 0.01 -0.23 34 1 0.02 0.01 0.03 0.37 0.23 0.54 0.20 0.13 0.29 35 1 -0.00 0.00 0.00 -0.04 0.05 0.01 -0.07 -0.07 -0.12 36 1 -0.00 0.00 0.00 -0.02 0.10 0.06 -0.07 0.17 0.25 37 1 0.00 -0.00 -0.00 -0.02 -0.06 -0.11 -0.10 -0.05 -0.02 38 1 -0.00 0.00 -0.01 0.11 0.05 -0.15 0.04 0.02 -0.07 39 1 -0.00 -0.00 -0.00 0.05 -0.01 0.07 0.03 -0.02 0.03 40 1 -0.00 0.00 -0.00 0.08 0.02 0.02 0.04 0.01 0.01 41 1 0.00 0.00 0.00 0.08 0.02 0.02 0.03 0.04 0.02 42 1 -0.10 -0.09 -0.09 0.08 -0.05 -0.04 0.04 -0.02 -0.02 43 1 -0.00 -0.00 -0.00 -0.22 -0.03 -0.01 0.55 0.12 0.03 44 1 0.64 0.52 0.51 -0.10 -0.02 -0.00 -0.05 -0.00 0.00 45 1 -0.00 -0.00 -0.00 -0.03 -0.00 -0.02 0.08 0.00 0.06 46 1 0.00 -0.00 0.00 0.01 -0.00 0.02 -0.02 0.01 -0.05 47 1 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 0.12 0.03 0.01 48 1 -0.00 -0.00 0.00 -0.02 -0.01 0.03 0.07 0.04 -0.10 67 68 69 A A A Frequencies -- 977.5197 982.1353 982.6201 Red. masses -- 1.6922 1.3242 3.8525 Frc consts -- 0.9527 0.7526 2.1916 IR Inten -- 4.1885 0.0188 23.4591 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 3 9 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 4 8 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.02 -0.00 -0.02 5 7 0.01 -0.02 -0.02 -0.00 -0.00 0.00 -0.06 0.00 0.08 6 7 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 7 7 0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.10 0.12 0.02 8 7 -0.06 0.06 0.02 0.00 -0.00 -0.00 0.23 -0.19 -0.10 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 -0.04 0.10 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 11 6 0.02 0.02 0.04 -0.00 0.00 0.00 -0.00 -0.02 -0.01 12 6 0.02 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.03 0.04 13 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.02 -0.00 14 6 0.01 -0.06 -0.03 0.00 -0.00 -0.00 0.01 0.01 0.01 15 6 0.02 -0.01 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.01 16 6 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 17 6 0.02 -0.11 -0.03 -0.00 0.00 0.00 0.02 -0.09 -0.02 18 6 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 19 6 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.00 -0.01 -0.03 20 6 -0.01 0.07 0.05 0.00 -0.00 -0.00 -0.01 0.05 0.04 21 6 0.01 0.02 -0.04 -0.00 -0.00 0.00 -0.03 -0.09 0.13 22 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 24 6 -0.01 -0.00 0.00 0.00 -0.02 -0.00 0.00 0.00 -0.00 25 6 -0.00 -0.04 0.04 -0.00 0.00 -0.00 -0.01 0.17 -0.16 26 6 0.00 0.00 0.00 -0.02 0.11 0.03 -0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 28 6 0.01 -0.00 0.01 0.02 -0.12 -0.03 -0.00 0.00 -0.00 29 6 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 32 1 0.02 0.08 0.08 -0.00 0.00 0.00 0.01 -0.07 -0.03 33 1 0.03 -0.07 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.03 34 1 -0.01 -0.09 -0.06 -0.00 -0.00 -0.00 0.07 -0.06 0.07 35 1 -0.02 0.04 -0.01 -0.00 0.00 -0.00 -0.01 -0.02 -0.02 36 1 0.00 0.03 -0.05 -0.00 0.00 -0.00 -0.01 0.03 0.06 37 1 0.01 -0.10 -0.18 0.00 -0.00 -0.00 -0.02 0.01 0.02 38 1 0.05 -0.01 -0.14 -0.00 0.00 0.00 -0.06 -0.01 -0.01 39 1 -0.22 0.72 0.13 0.00 -0.01 -0.00 -0.19 0.57 0.08 40 1 -0.04 0.08 -0.02 0.00 -0.00 0.00 -0.06 0.07 -0.04 41 1 0.13 -0.45 -0.09 -0.00 0.00 0.00 0.09 -0.32 -0.05 42 1 0.06 -0.03 -0.05 -0.00 0.00 0.00 -0.27 0.18 0.14 43 1 0.01 0.01 -0.00 0.01 -0.03 -0.01 -0.00 -0.00 0.00 44 1 0.05 -0.07 0.01 -0.00 0.00 -0.00 -0.19 0.28 -0.05 45 1 0.00 -0.01 0.00 0.13 -0.62 -0.15 -0.00 0.00 -0.00 46 1 0.00 -0.00 -0.00 0.01 -0.07 -0.02 -0.00 0.00 0.00 47 1 0.01 0.01 0.00 -0.14 0.70 0.17 -0.00 -0.00 -0.00 48 1 0.00 0.01 -0.01 -0.02 0.08 0.02 -0.00 -0.00 0.00 70 71 72 A A A Frequencies -- 993.0959 996.6172 1002.8177 Red. masses -- 2.5153 2.3520 1.3297 Frc consts -- 1.4616 1.3764 0.7879 IR Inten -- 32.9145 39.7981 0.2880 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 -0.02 0.01 -0.05 0.03 -0.01 0.06 -0.00 0.00 -0.00 3 9 -0.06 -0.01 -0.02 0.07 0.01 0.02 -0.00 -0.00 -0.00 4 8 -0.01 -0.02 0.03 -0.02 -0.02 0.03 -0.00 -0.00 -0.00 5 7 -0.02 -0.04 0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 6 7 -0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 7 7 -0.03 0.03 0.01 -0.01 0.02 -0.01 0.00 -0.00 -0.00 8 7 0.04 -0.03 -0.02 0.02 -0.01 -0.01 -0.00 0.00 0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.06 0.13 -0.01 0.00 0.07 -0.00 0.00 -0.00 0.00 11 6 0.04 0.09 0.07 0.03 0.08 0.04 0.00 0.00 0.00 12 6 0.04 -0.04 0.01 -0.03 -0.04 0.01 -0.00 -0.00 -0.00 13 6 -0.05 -0.06 0.01 0.05 0.00 -0.04 0.00 0.00 0.00 14 6 -0.00 -0.12 -0.06 -0.02 -0.08 -0.05 -0.00 -0.00 -0.00 15 6 0.04 -0.02 0.06 0.03 -0.01 0.05 0.00 -0.00 0.00 16 6 0.02 -0.00 0.03 -0.02 -0.00 -0.04 0.00 0.00 0.00 17 6 0.00 0.04 0.03 -0.03 0.06 -0.00 0.00 -0.00 -0.00 18 6 -0.04 -0.00 -0.00 -0.03 -0.00 -0.00 0.00 -0.01 -0.00 19 6 0.05 -0.01 0.12 -0.05 0.04 -0.15 -0.00 -0.00 0.00 20 6 0.01 0.01 -0.13 0.00 -0.07 0.16 -0.00 0.00 -0.00 21 6 0.01 -0.01 0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 23 6 0.03 -0.00 0.02 -0.04 -0.01 -0.03 0.00 0.00 0.00 24 6 -0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 0.01 25 6 -0.01 0.04 -0.03 -0.01 0.02 -0.01 -0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.12 -0.03 28 6 0.02 0.00 0.02 0.02 0.00 0.01 0.00 -0.02 -0.00 29 6 -0.00 0.01 -0.02 -0.00 0.00 -0.02 -0.02 0.10 0.03 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 32 1 0.04 0.31 0.20 -0.00 0.30 0.15 -0.00 0.00 0.00 33 1 0.05 -0.10 0.02 -0.00 -0.04 -0.15 -0.00 -0.00 -0.00 34 1 0.01 -0.15 -0.05 0.10 -0.07 0.06 0.00 -0.00 0.00 35 1 -0.02 0.14 0.06 0.01 0.11 0.06 0.00 -0.00 -0.00 36 1 0.04 -0.00 -0.21 0.05 -0.05 -0.21 0.00 -0.00 -0.00 37 1 0.08 -0.18 -0.36 0.08 -0.10 -0.22 0.00 0.00 0.00 38 1 0.11 -0.01 -0.16 0.11 -0.00 -0.04 -0.00 -0.00 0.00 39 1 0.31 -0.28 0.16 -0.18 -0.37 -0.33 0.00 0.00 0.00 40 1 0.26 -0.05 0.30 -0.28 -0.00 -0.38 0.00 -0.00 0.00 41 1 0.01 0.16 -0.11 -0.08 0.12 0.23 -0.00 -0.00 -0.00 42 1 -0.07 0.06 0.01 -0.01 0.02 0.00 0.00 0.00 -0.00 43 1 0.03 0.02 -0.01 0.02 0.01 -0.01 0.00 -0.01 -0.00 44 1 -0.04 0.06 -0.02 -0.04 0.03 -0.00 0.00 -0.00 -0.00 45 1 0.01 0.01 0.01 0.00 0.00 0.00 0.02 -0.07 -0.02 46 1 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.15 0.72 0.17 47 1 0.03 -0.00 0.01 0.02 0.00 0.01 -0.01 0.06 0.01 48 1 0.00 0.01 -0.02 0.00 0.00 -0.02 0.13 -0.60 -0.15 73 74 75 A A A Frequencies -- 1020.8950 1036.6299 1043.0881 Red. masses -- 2.4798 2.9107 2.2242 Frc consts -- 1.5228 1.8429 1.4258 IR Inten -- 42.8169 8.6759 73.6037 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 2 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 0.03 0.03 -0.06 5 7 0.01 0.04 0.03 0.00 0.00 0.01 0.01 -0.03 -0.00 6 7 -0.01 -0.00 -0.01 -0.03 0.00 -0.04 0.02 0.02 -0.09 7 7 0.03 -0.00 -0.05 0.00 0.00 -0.01 -0.03 0.00 0.04 8 7 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 0.00 -0.00 10 6 0.16 -0.11 0.04 0.02 0.02 0.01 -0.03 0.08 0.11 11 6 0.02 0.08 -0.00 0.00 0.01 0.02 -0.05 -0.04 0.14 12 6 -0.14 -0.05 0.00 -0.02 -0.02 -0.00 -0.01 -0.04 -0.03 13 6 0.08 0.07 0.04 0.02 0.00 0.00 0.02 -0.02 0.00 14 6 -0.09 -0.01 -0.06 0.00 -0.01 -0.02 -0.02 0.05 -0.12 15 6 0.03 0.01 0.05 -0.00 -0.00 0.02 0.07 0.01 0.12 16 6 0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 0.00 -0.04 -0.01 -0.00 0.00 0.00 -0.00 0.02 -0.00 18 6 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 19 6 -0.06 -0.04 0.08 -0.01 -0.00 0.01 -0.01 0.00 -0.00 20 6 -0.03 0.03 -0.10 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 21 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.03 22 6 0.00 -0.00 0.01 -0.00 -0.01 0.04 -0.02 -0.01 0.02 23 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 -0.00 25 6 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.01 0.02 -0.01 26 6 -0.00 0.00 -0.01 0.07 -0.03 0.18 -0.01 0.00 -0.02 27 6 0.00 0.00 0.01 -0.11 0.02 -0.16 0.01 -0.00 0.01 28 6 0.02 0.00 0.02 -0.12 0.02 -0.17 0.00 -0.00 0.01 29 6 -0.00 0.01 -0.03 0.06 -0.03 0.19 -0.01 -0.00 -0.01 30 6 -0.00 -0.00 0.00 0.04 0.01 -0.02 -0.00 -0.00 0.00 31 6 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.02 0.33 0.10 -0.03 0.02 0.00 -0.03 -0.42 -0.07 33 1 -0.11 0.10 -0.36 -0.01 -0.01 -0.07 0.01 -0.11 -0.08 34 1 0.24 0.08 0.23 0.04 -0.03 0.02 0.02 -0.09 -0.05 35 1 0.13 0.06 0.16 0.00 -0.03 -0.03 0.12 -0.41 -0.24 36 1 0.11 -0.30 -0.38 -0.00 -0.02 -0.01 0.01 -0.36 -0.05 37 1 0.16 0.15 0.14 -0.00 -0.01 -0.00 -0.06 0.21 0.45 38 1 -0.09 -0.01 0.15 0.01 -0.00 -0.02 0.02 0.03 -0.10 39 1 -0.06 0.22 0.05 -0.00 -0.01 -0.01 0.01 -0.08 -0.03 40 1 -0.06 -0.01 0.10 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 41 1 -0.02 -0.04 -0.12 -0.00 0.01 -0.01 -0.05 0.01 0.01 42 1 0.03 -0.02 0.01 0.00 0.00 0.00 0.03 -0.00 -0.03 43 1 0.04 0.01 -0.02 -0.06 -0.03 0.08 -0.11 -0.05 0.10 44 1 -0.06 0.02 0.04 -0.01 0.01 0.01 0.04 -0.02 -0.04 45 1 -0.00 -0.00 -0.01 0.39 0.03 0.22 -0.06 -0.01 -0.02 46 1 0.00 -0.01 0.01 0.08 0.12 -0.45 -0.00 -0.01 0.03 47 1 0.02 -0.00 0.02 0.05 0.11 -0.42 -0.02 -0.01 0.03 48 1 -0.01 0.01 -0.03 0.37 0.02 0.23 -0.04 -0.00 -0.01 76 77 78 A A A Frequencies -- 1060.3702 1076.5268 1088.7739 Red. masses -- 3.7308 2.9528 2.3020 Frc consts -- 2.4715 2.0162 1.6078 IR Inten -- 39.8559 75.3864 45.6423 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.01 0.01 -0.01 0.03 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 4 8 0.03 0.00 -0.02 -0.04 -0.03 0.03 0.01 0.01 -0.03 5 7 0.06 -0.03 -0.04 0.03 -0.01 0.01 0.00 -0.01 0.00 6 7 -0.00 -0.00 0.02 -0.02 -0.00 -0.01 0.06 -0.02 0.16 7 7 -0.19 -0.04 0.29 -0.07 -0.00 0.10 -0.01 0.00 0.01 8 7 0.02 0.02 -0.04 0.01 0.01 -0.02 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.02 -0.13 -0.03 0.07 0.14 0.03 -0.02 0.10 0.09 11 6 0.04 0.05 -0.02 -0.05 -0.04 -0.01 0.03 -0.07 0.01 12 6 -0.02 0.08 0.01 -0.10 -0.04 -0.01 -0.02 -0.03 -0.03 13 6 -0.06 0.02 0.00 0.16 0.02 -0.00 0.05 -0.01 0.01 14 6 -0.05 -0.01 -0.01 0.09 -0.02 0.04 -0.02 0.02 0.01 15 6 0.02 -0.01 0.02 -0.08 0.01 -0.09 -0.02 0.03 -0.12 16 6 0.00 -0.01 0.02 0.00 0.02 -0.05 0.00 0.01 -0.01 17 6 0.01 -0.01 -0.01 -0.02 -0.00 0.03 -0.00 0.01 0.00 18 6 -0.04 -0.01 -0.00 0.07 0.01 0.00 -0.08 -0.02 0.03 19 6 0.04 0.01 -0.03 -0.10 -0.04 0.08 -0.03 -0.01 0.02 20 6 0.01 -0.00 0.03 -0.02 0.02 -0.08 -0.01 0.00 -0.02 21 6 0.15 -0.05 -0.14 0.09 -0.03 -0.08 0.01 -0.00 -0.01 22 6 -0.00 0.00 -0.01 0.02 0.00 0.01 -0.03 0.01 -0.08 23 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 24 6 -0.03 -0.01 0.01 0.06 0.02 -0.03 -0.10 -0.03 0.05 25 6 -0.04 0.07 -0.02 -0.02 0.04 -0.01 -0.00 0.00 -0.00 26 6 0.01 -0.00 0.02 -0.01 0.01 -0.03 0.01 -0.01 0.03 27 6 -0.01 0.00 -0.02 0.02 -0.00 0.03 -0.03 0.00 -0.03 28 6 0.01 0.00 -0.00 -0.03 -0.00 -0.00 0.04 0.00 0.01 29 6 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.03 0.02 -0.05 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.09 0.17 0.09 -0.15 -0.02 -0.09 0.26 -0.23 0.11 33 1 -0.03 0.08 0.09 -0.08 0.04 -0.31 -0.00 -0.06 -0.09 34 1 -0.15 0.38 0.08 0.17 -0.08 0.09 0.04 -0.11 -0.04 35 1 0.06 0.08 0.12 -0.14 0.02 -0.13 0.05 -0.00 0.06 36 1 0.05 -0.11 -0.19 -0.09 0.31 0.32 0.02 -0.07 -0.03 37 1 0.09 0.06 0.02 -0.12 -0.19 -0.22 0.02 0.07 0.11 38 1 -0.09 -0.00 0.14 0.10 -0.01 -0.14 0.06 0.02 -0.13 39 1 0.01 0.09 0.04 -0.13 -0.08 -0.10 -0.03 -0.05 -0.05 40 1 0.05 0.03 -0.02 -0.11 -0.05 0.08 -0.04 -0.01 0.00 41 1 -0.01 -0.03 0.04 0.15 0.08 -0.13 -0.01 0.01 -0.02 42 1 0.30 -0.22 -0.16 0.18 -0.12 -0.09 0.01 0.01 -0.01 43 1 0.09 0.04 -0.09 -0.16 -0.07 0.16 0.50 0.21 -0.51 44 1 0.34 -0.16 -0.26 0.11 -0.04 -0.10 0.01 -0.01 -0.01 45 1 0.08 0.01 0.03 -0.12 -0.02 -0.04 0.25 0.04 0.06 46 1 0.02 0.02 -0.07 -0.03 -0.03 0.11 0.02 0.03 -0.12 47 1 0.04 0.02 -0.04 -0.06 -0.02 0.04 0.06 0.01 -0.01 48 1 0.05 0.01 -0.00 -0.08 -0.02 0.02 0.15 0.04 -0.04 79 80 81 A A A Frequencies -- 1122.6029 1134.3633 1145.5547 Red. masses -- 1.7507 1.9023 1.6654 Frc consts -- 1.2999 1.4422 1.2876 IR Inten -- 30.1155 21.9998 50.3630 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 2 9 0.01 -0.01 0.04 0.00 -0.00 0.01 -0.00 0.00 -0.01 3 9 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 4 8 -0.01 -0.01 0.02 -0.00 0.00 0.01 -0.02 -0.01 0.03 5 7 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.01 6 7 0.05 0.01 -0.01 -0.05 -0.01 -0.01 0.00 0.01 -0.05 7 7 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.04 -0.04 -0.10 -0.05 0.07 0.02 0.01 0.06 -0.05 11 6 -0.04 0.00 0.02 0.13 -0.10 -0.11 0.03 -0.07 -0.08 12 6 0.04 0.03 0.04 0.01 0.00 -0.00 -0.01 0.00 0.01 13 6 0.02 0.02 -0.07 0.01 -0.01 -0.02 -0.00 -0.01 -0.00 14 6 0.01 0.01 -0.01 -0.11 0.03 0.07 -0.05 0.02 0.05 15 6 0.06 -0.01 0.07 -0.01 0.02 0.02 0.03 0.01 0.08 16 6 0.00 0.01 -0.06 0.00 0.01 -0.01 0.00 -0.00 0.01 17 6 -0.07 -0.02 0.04 -0.03 -0.00 0.01 0.01 0.00 0.00 18 6 -0.02 -0.01 0.01 -0.00 0.01 -0.03 0.00 -0.00 0.01 19 6 -0.05 -0.03 0.05 -0.02 -0.01 0.02 0.01 0.00 -0.00 20 6 0.06 0.01 -0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.02 -0.01 -0.01 22 6 -0.03 -0.00 -0.02 0.04 0.00 0.03 -0.02 -0.01 0.01 23 6 -0.03 -0.00 -0.02 -0.01 -0.00 -0.01 0.01 0.00 0.00 24 6 -0.03 -0.01 0.02 0.01 0.01 -0.03 0.03 -0.00 0.04 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 26 6 0.00 -0.00 0.00 -0.01 -0.01 0.02 0.03 0.02 -0.05 27 6 -0.01 0.00 -0.01 0.04 0.00 0.01 -0.06 -0.01 -0.00 28 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.06 -0.01 -0.02 29 6 0.01 0.01 -0.02 -0.02 -0.01 0.04 0.04 0.02 -0.04 30 6 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.02 -0.00 0.04 31 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 32 1 -0.15 0.00 -0.07 0.29 -0.15 -0.00 -0.08 -0.06 -0.16 33 1 0.03 0.00 0.09 0.02 -0.04 -0.01 -0.03 0.09 -0.03 34 1 -0.06 0.07 0.01 -0.01 -0.05 -0.04 0.05 -0.09 0.00 35 1 -0.01 -0.07 -0.07 0.13 0.22 0.36 0.04 0.12 0.17 36 1 -0.01 -0.02 0.03 0.08 -0.15 -0.27 0.03 -0.04 -0.09 37 1 -0.04 0.01 0.03 0.18 0.17 0.13 0.07 0.07 0.05 38 1 -0.01 -0.00 0.08 0.11 0.01 -0.15 0.06 -0.01 -0.09 39 1 -0.30 -0.04 -0.18 -0.12 -0.04 -0.10 0.05 -0.01 0.04 40 1 0.12 -0.03 0.22 0.03 -0.01 0.06 -0.06 0.00 -0.06 41 1 0.73 0.22 -0.20 0.26 0.08 -0.07 -0.08 -0.03 0.03 42 1 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.06 -0.06 -0.02 43 1 0.12 0.06 -0.14 -0.21 -0.12 0.23 0.01 -0.00 -0.02 44 1 -0.01 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.01 -0.00 45 1 0.09 0.02 0.01 -0.22 -0.05 0.01 0.34 0.08 -0.03 46 1 0.00 0.01 -0.04 0.13 0.06 -0.12 -0.32 -0.16 0.37 47 1 0.00 -0.00 0.02 0.12 0.06 -0.14 -0.26 -0.12 0.26 48 1 0.07 0.02 -0.02 -0.23 -0.05 0.02 0.48 0.10 -0.01 82 83 84 A A A Frequencies -- 1149.1187 1173.9403 1186.7027 Red. masses -- 2.0318 1.7799 1.7173 Frc consts -- 1.5808 1.4452 1.4249 IR Inten -- 11.5883 81.8648 36.6196 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.02 0.03 -0.01 0.07 0.00 -0.00 0.01 3 9 0.02 0.00 0.01 0.08 0.01 0.02 0.00 0.00 -0.00 4 8 0.04 0.03 -0.06 0.00 0.00 -0.01 0.01 0.01 -0.03 5 7 0.01 -0.01 -0.03 -0.00 0.01 0.00 0.05 -0.03 -0.07 6 7 -0.09 -0.02 0.02 0.01 0.00 -0.01 0.03 0.01 -0.03 7 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.03 8 7 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.03 -0.03 -0.00 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.05 -0.05 0.11 0.00 0.00 0.03 -0.06 -0.02 0.07 11 6 0.06 0.07 0.06 -0.00 -0.01 -0.03 -0.03 0.01 -0.08 12 6 0.03 -0.00 -0.03 -0.00 -0.00 -0.00 0.01 0.01 -0.03 13 6 -0.00 0.01 -0.00 -0.02 -0.01 0.00 0.09 0.01 0.02 14 6 0.00 -0.02 -0.04 -0.00 -0.00 0.02 0.00 -0.02 0.05 15 6 -0.08 -0.01 -0.11 0.01 0.00 0.02 0.04 -0.01 0.07 16 6 -0.01 0.00 -0.02 -0.09 0.01 -0.11 0.02 0.01 -0.03 17 6 -0.02 -0.00 -0.01 0.04 0.00 0.01 0.01 0.00 0.02 18 6 0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 -0.01 -0.00 0.00 -0.04 0.01 -0.07 -0.03 -0.01 0.02 20 6 0.01 0.00 -0.00 -0.04 -0.01 0.00 -0.03 0.00 -0.03 21 6 -0.03 0.02 0.02 -0.00 -0.00 0.00 -0.03 0.05 -0.01 22 6 0.03 0.00 0.02 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 23 6 -0.03 -0.00 -0.01 -0.10 -0.01 -0.06 0.00 -0.00 0.00 24 6 0.07 0.02 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 25 6 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.06 26 6 0.02 0.01 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.03 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.06 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 29 6 0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 30 6 0.01 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 32 1 0.35 0.04 0.27 -0.07 0.03 -0.07 -0.15 0.01 -0.17 33 1 0.06 -0.19 0.04 -0.00 0.02 -0.03 0.10 -0.38 -0.05 34 1 -0.11 0.15 -0.02 0.01 -0.04 -0.02 -0.19 0.42 0.06 35 1 0.03 -0.04 -0.03 -0.01 0.04 0.03 -0.06 0.14 0.08 36 1 0.01 -0.04 -0.06 0.00 0.03 0.00 -0.00 0.11 0.00 37 1 0.02 -0.00 -0.01 0.01 -0.01 -0.02 0.01 -0.07 -0.12 38 1 -0.03 0.02 0.06 -0.01 -0.00 -0.03 0.06 0.01 -0.08 39 1 -0.15 -0.01 -0.13 0.26 0.02 0.22 0.03 -0.01 0.03 40 1 0.13 -0.00 0.14 0.65 0.01 0.55 -0.14 -0.01 -0.08 41 1 0.27 0.08 -0.08 -0.25 -0.07 0.06 -0.17 -0.04 0.01 42 1 -0.11 0.11 0.03 0.04 -0.05 0.01 -0.38 0.47 0.00 43 1 -0.13 -0.06 0.15 0.01 0.00 -0.01 0.01 0.01 -0.02 44 1 0.03 -0.03 -0.01 0.03 -0.01 -0.02 -0.05 -0.03 0.09 45 1 0.13 0.04 -0.04 0.01 0.00 0.00 0.04 0.01 0.00 46 1 -0.26 -0.14 0.36 0.01 0.01 -0.02 0.03 0.02 -0.05 47 1 -0.19 -0.08 0.16 0.00 -0.00 0.00 -0.01 -0.01 0.02 48 1 0.28 0.05 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.01 85 86 87 A A A Frequencies -- 1189.8806 1207.0228 1214.5999 Red. masses -- 1.9401 1.1968 2.5763 Frc consts -- 1.6184 1.0273 2.2393 IR Inten -- 23.9442 13.1328 25.9456 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.04 3 9 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.01 0.01 -0.02 0.00 0.00 -0.00 0.02 0.01 -0.04 5 7 -0.02 0.05 -0.04 0.00 0.00 0.00 0.02 0.01 0.01 6 7 0.02 0.01 -0.02 -0.01 -0.00 -0.00 0.03 0.01 -0.02 7 7 -0.01 0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 7 -0.06 0.02 0.07 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 -0.00 10 6 -0.03 -0.01 0.06 0.01 0.00 0.02 0.11 0.01 0.20 11 6 -0.02 0.02 -0.04 0.00 0.00 -0.00 -0.06 0.02 -0.08 12 6 0.03 -0.04 0.00 -0.00 -0.00 -0.01 -0.04 -0.04 -0.07 13 6 0.04 0.00 0.01 -0.02 -0.00 0.00 -0.14 -0.05 0.05 14 6 0.01 -0.02 0.02 -0.00 -0.00 0.00 0.01 -0.04 0.05 15 6 0.02 -0.00 0.04 -0.01 -0.00 -0.00 0.02 0.00 0.04 16 6 0.02 0.00 -0.00 -0.00 -0.00 0.01 -0.04 -0.03 0.10 17 6 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.02 -0.08 18 6 -0.00 0.00 -0.00 0.03 0.01 -0.00 0.00 -0.00 0.01 19 6 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.08 0.02 -0.03 20 6 -0.01 0.00 -0.02 0.00 -0.00 0.00 0.04 -0.00 0.03 21 6 -0.07 -0.04 0.13 0.00 -0.00 -0.00 0.01 0.00 -0.01 22 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.00 23 6 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.01 -0.00 0.01 0.00 -0.00 0.01 -0.01 -0.00 0.01 25 6 0.08 0.03 -0.13 -0.00 -0.00 0.00 -0.00 -0.01 0.01 26 6 -0.00 -0.00 0.00 0.04 0.01 0.02 -0.01 -0.00 -0.01 27 6 -0.00 0.00 -0.00 -0.01 0.01 -0.04 0.00 -0.00 0.00 28 6 0.00 0.00 0.00 -0.02 -0.01 0.04 0.01 0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.03 -0.00 -0.02 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.07 0.02 -0.03 -0.02 -0.01 0.01 31 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.07 0.01 -0.09 0.00 0.00 -0.00 -0.24 0.00 -0.25 33 1 0.09 -0.27 -0.01 -0.01 0.02 -0.00 -0.09 0.13 -0.03 34 1 -0.05 0.09 0.03 0.01 -0.02 -0.01 0.09 -0.10 -0.03 35 1 -0.04 0.07 0.03 -0.00 0.01 0.01 -0.09 0.17 0.08 36 1 -0.00 0.07 0.00 -0.00 0.01 -0.00 -0.01 0.16 0.03 37 1 0.00 -0.05 -0.08 0.00 -0.00 -0.01 0.01 -0.09 -0.13 38 1 0.02 0.01 -0.04 0.00 0.00 0.00 0.03 0.01 -0.00 39 1 -0.02 -0.01 -0.02 -0.04 -0.00 -0.04 -0.38 -0.01 -0.42 40 1 -0.11 -0.01 -0.07 0.03 0.00 0.02 0.28 0.02 0.15 41 1 -0.04 -0.01 -0.01 0.04 0.01 -0.01 0.34 0.09 -0.05 42 1 0.25 -0.45 0.13 0.00 -0.00 -0.00 -0.02 0.05 -0.01 43 1 0.01 0.01 -0.01 -0.06 -0.02 0.05 0.07 0.03 -0.08 44 1 0.51 -0.22 -0.42 -0.01 0.00 0.01 -0.01 -0.00 0.02 45 1 0.02 0.00 0.00 0.42 0.07 0.05 -0.07 -0.01 -0.01 46 1 0.01 0.01 -0.03 0.16 0.11 -0.30 0.00 -0.00 0.01 47 1 -0.00 -0.00 0.01 -0.34 -0.19 0.51 0.07 0.04 -0.10 48 1 -0.00 0.00 -0.01 -0.48 -0.08 -0.07 0.08 0.02 0.01 88 89 90 A A A Frequencies -- 1242.9576 1247.0514 1251.1793 Red. masses -- 3.3852 1.7931 1.8014 Frc consts -- 3.0814 1.6430 1.6615 IR Inten -- 62.3665 37.4761 9.4419 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 8 0.01 0.00 -0.02 -0.03 -0.01 0.03 0.02 0.00 -0.02 5 7 -0.01 0.01 0.02 0.04 -0.02 -0.03 -0.02 0.02 0.01 6 7 0.05 0.00 0.03 -0.01 -0.00 0.00 -0.02 0.00 -0.03 7 7 0.01 -0.02 0.00 -0.03 0.05 -0.02 0.01 -0.03 0.01 8 7 0.01 0.01 -0.02 -0.02 -0.04 0.06 0.01 0.02 -0.04 9 7 -0.10 -0.03 0.04 -0.04 -0.01 0.02 -0.03 -0.01 0.01 10 6 -0.02 -0.02 0.04 0.08 0.05 -0.07 -0.05 -0.02 0.04 11 6 -0.04 0.02 -0.02 0.03 -0.06 0.03 0.01 0.03 -0.02 12 6 0.01 0.00 -0.01 -0.03 -0.01 0.02 0.02 0.00 -0.01 13 6 0.02 -0.00 0.01 -0.05 -0.01 -0.00 0.03 0.01 -0.00 14 6 0.01 -0.01 0.01 -0.00 0.03 -0.02 -0.01 -0.02 0.01 15 6 0.03 0.00 -0.00 -0.02 0.01 -0.02 -0.00 -0.01 0.03 16 6 0.01 0.00 -0.01 -0.03 -0.01 0.03 0.02 0.01 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 18 6 -0.01 0.01 -0.07 -0.01 -0.01 0.02 -0.02 -0.02 0.05 19 6 -0.01 -0.00 0.00 0.02 0.01 -0.01 -0.01 -0.00 0.01 20 6 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.01 0.00 -0.01 21 6 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 22 6 0.10 0.04 -0.07 -0.03 -0.01 0.02 -0.09 -0.03 0.07 23 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.01 24 6 -0.15 -0.04 0.04 0.04 0.01 -0.02 0.12 0.04 -0.05 25 6 -0.01 0.01 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.01 26 6 -0.06 -0.04 0.10 -0.02 -0.01 0.03 -0.01 -0.01 0.02 27 6 -0.12 -0.02 0.00 -0.02 -0.00 -0.02 -0.00 0.01 -0.03 28 6 0.10 0.02 -0.01 0.01 0.01 -0.01 -0.02 0.00 -0.02 29 6 0.08 0.03 -0.06 0.02 0.00 0.01 -0.00 -0.01 0.04 30 6 0.26 0.08 -0.13 0.11 0.03 -0.05 0.10 0.03 -0.04 31 6 -0.04 -0.01 0.02 -0.02 -0.00 0.01 -0.01 -0.00 0.00 32 1 0.01 -0.08 -0.03 -0.08 0.17 0.08 0.02 -0.08 -0.08 33 1 -0.01 0.05 0.03 -0.01 -0.04 -0.06 0.02 -0.02 0.03 34 1 0.00 -0.10 -0.06 0.02 0.20 0.13 -0.03 -0.08 -0.06 35 1 -0.04 0.04 -0.01 0.06 -0.10 -0.05 -0.02 0.07 0.06 36 1 -0.00 0.06 0.01 -0.01 -0.08 0.03 0.01 0.03 -0.05 37 1 -0.02 -0.05 -0.06 -0.01 0.07 0.11 0.03 -0.02 -0.05 38 1 -0.05 0.00 0.07 0.10 0.00 -0.14 -0.04 -0.00 0.06 39 1 -0.01 -0.00 -0.01 -0.04 0.00 -0.04 0.03 -0.00 0.04 40 1 -0.03 -0.00 -0.02 0.12 0.01 0.08 -0.07 -0.00 -0.05 41 1 -0.01 -0.00 -0.01 0.02 -0.00 0.02 -0.00 0.00 -0.01 42 1 0.11 -0.13 -0.01 -0.32 0.37 0.03 0.19 -0.23 -0.01 43 1 -0.45 -0.17 0.37 0.18 0.06 -0.15 0.46 0.18 -0.37 44 1 -0.14 0.08 0.09 0.39 -0.24 -0.25 -0.24 0.15 0.16 45 1 -0.28 -0.08 0.10 -0.27 -0.06 0.01 -0.36 -0.07 -0.01 46 1 -0.32 -0.13 0.28 -0.15 -0.07 0.17 -0.15 -0.08 0.20 47 1 0.11 0.02 0.01 -0.02 -0.01 0.03 -0.07 -0.03 0.05 48 1 0.05 0.03 -0.08 -0.16 -0.03 -0.01 -0.29 -0.06 0.01 91 92 93 A A A Frequencies -- 1267.7079 1277.7427 1327.0864 Red. masses -- 1.6109 1.8789 1.5289 Frc consts -- 1.5253 1.8073 1.5865 IR Inten -- 3.0533 30.9280 6.7907 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.01 0.03 -0.00 -0.00 0.01 0.00 -0.00 0.00 3 9 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.01 0.00 -0.02 -0.02 -0.00 0.01 -0.00 0.00 -0.00 5 7 0.01 -0.03 0.04 0.00 0.06 -0.08 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 -0.00 0.01 0.05 0.01 0.03 7 7 -0.01 0.04 -0.03 0.00 -0.06 0.06 -0.00 0.00 0.00 8 7 -0.02 -0.01 0.03 0.03 0.02 -0.05 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 10 6 0.02 -0.02 0.09 0.10 0.05 0.03 0.00 0.00 0.01 11 6 -0.01 0.03 -0.02 0.02 -0.07 0.01 -0.02 -0.01 -0.01 12 6 -0.02 0.02 -0.02 0.01 -0.07 -0.01 -0.00 -0.01 -0.00 13 6 -0.06 0.01 -0.09 -0.09 -0.00 -0.07 -0.00 -0.00 -0.00 14 6 0.00 -0.02 0.01 0.01 0.03 -0.02 0.01 0.00 0.00 15 6 0.00 -0.00 0.01 -0.01 0.01 -0.02 0.02 0.00 -0.00 16 6 0.05 0.03 -0.08 0.01 0.01 -0.02 -0.00 0.00 -0.00 17 6 -0.05 -0.01 -0.00 -0.04 -0.00 -0.01 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.08 -0.00 -0.07 19 6 0.00 0.00 0.00 0.03 0.01 -0.01 0.00 0.00 0.00 20 6 -0.01 -0.01 0.02 0.01 -0.01 0.03 0.00 0.00 0.00 21 6 0.03 -0.01 -0.03 -0.06 0.02 0.05 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.05 23 6 -0.03 -0.02 0.06 -0.02 -0.01 0.03 0.01 0.00 0.00 24 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.04 0.02 -0.13 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 27 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.01 -0.02 28 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 0.03 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.00 0.02 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.06 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 32 1 0.01 -0.09 -0.07 -0.16 0.31 0.08 -0.02 0.02 0.01 33 1 -0.07 0.22 0.03 0.07 -0.29 -0.09 -0.01 0.02 0.01 34 1 0.07 -0.22 -0.09 -0.05 0.34 0.15 0.01 0.00 0.00 35 1 -0.03 0.06 0.03 0.04 -0.07 -0.04 -0.01 -0.00 -0.02 36 1 0.00 0.05 -0.02 -0.02 -0.04 0.07 0.00 0.01 0.01 37 1 0.01 -0.03 -0.05 -0.03 0.04 0.09 -0.02 -0.01 -0.00 38 1 -0.08 -0.01 0.05 0.09 0.00 -0.19 0.00 0.00 -0.01 39 1 0.45 0.01 0.48 0.30 0.00 0.30 -0.01 -0.00 -0.00 40 1 -0.25 0.00 -0.23 -0.08 0.01 -0.10 0.00 0.00 0.00 41 1 0.31 0.08 -0.07 0.26 0.07 -0.04 -0.01 -0.00 0.01 42 1 -0.14 0.20 -0.02 0.15 -0.23 0.05 -0.00 0.00 0.00 43 1 0.01 0.01 -0.01 -0.03 -0.02 0.02 -0.04 -0.02 0.08 44 1 0.22 -0.13 -0.14 -0.28 0.16 0.19 0.00 -0.01 0.00 45 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.54 0.10 0.06 46 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.25 -0.15 0.42 47 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.19 0.11 -0.29 48 1 -0.00 -0.00 0.00 0.02 0.01 -0.00 -0.48 -0.09 -0.02 94 95 96 A A A Frequencies -- 1330.3045 1339.9431 1344.7651 Red. masses -- 5.1324 2.7020 2.0717 Frc consts -- 5.3515 2.8583 2.2074 IR Inten -- 84.9211 39.1258 46.2662 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.02 -0.02 0.09 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 9 -0.16 -0.03 -0.02 0.00 0.00 -0.00 0.01 0.00 -0.00 4 8 0.01 0.01 -0.02 0.01 0.01 -0.01 0.02 0.01 -0.01 5 7 -0.00 -0.00 0.01 0.02 -0.15 0.13 -0.04 0.06 -0.00 6 7 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 7 7 -0.01 0.01 -0.00 0.06 -0.06 -0.02 -0.05 0.08 -0.03 8 7 0.00 -0.00 -0.00 -0.09 0.03 0.09 0.07 -0.00 -0.08 9 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.02 -0.01 0.09 -0.06 -0.01 0.06 -0.10 -0.04 0.05 11 6 0.01 -0.02 -0.02 0.02 -0.10 -0.05 0.00 -0.09 -0.05 12 6 0.00 0.02 -0.00 -0.02 0.08 -0.06 0.03 -0.02 0.00 13 6 -0.09 0.01 -0.12 0.01 -0.01 0.04 0.03 -0.01 0.06 14 6 0.01 0.01 -0.00 0.03 0.04 -0.02 0.03 0.04 -0.03 15 6 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.02 16 6 -0.09 0.04 -0.23 0.02 0.01 -0.01 0.03 0.01 -0.02 17 6 -0.14 -0.07 0.15 -0.00 0.01 -0.02 0.00 0.01 -0.02 18 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 19 6 0.01 -0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 20 6 0.16 0.02 0.05 0.00 0.00 -0.02 0.00 0.01 -0.03 21 6 0.00 0.00 -0.01 0.04 -0.02 -0.03 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 23 6 0.37 0.09 -0.03 -0.02 -0.01 0.03 -0.03 -0.01 0.03 24 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 0.00 0.00 25 6 -0.00 -0.01 0.01 0.03 0.11 -0.15 -0.02 -0.10 0.12 26 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.07 0.20 0.04 -0.20 0.67 0.23 -0.14 0.67 0.29 33 1 0.02 -0.03 -0.06 -0.02 -0.02 0.10 -0.05 0.21 0.10 34 1 -0.02 -0.13 -0.08 -0.10 0.21 -0.04 0.05 -0.25 -0.08 35 1 -0.00 0.01 -0.01 0.04 -0.05 -0.05 0.03 -0.05 -0.07 36 1 -0.01 0.00 0.03 -0.04 -0.03 0.15 -0.04 -0.03 0.15 37 1 -0.03 0.00 0.02 -0.08 0.05 0.13 -0.09 0.04 0.13 38 1 -0.01 0.01 0.03 0.04 0.01 -0.06 0.07 0.01 -0.08 39 1 -0.35 -0.09 -0.03 -0.02 0.00 -0.04 -0.04 0.00 -0.07 40 1 0.12 0.00 0.09 -0.03 0.00 -0.03 -0.05 -0.00 -0.04 41 1 -0.54 -0.19 0.28 0.01 0.01 -0.02 -0.00 0.01 -0.03 42 1 0.02 -0.01 -0.01 -0.02 0.05 -0.03 0.09 -0.10 -0.01 43 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 44 1 0.01 -0.01 0.01 -0.28 0.32 0.02 0.23 -0.26 -0.02 45 1 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 -0.04 -0.01 -0.00 46 1 0.02 0.01 -0.03 -0.00 -0.00 -0.00 0.01 0.01 -0.02 47 1 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 -0.03 -0.01 0.04 48 1 0.04 0.01 0.00 -0.00 -0.00 -0.00 0.03 0.00 0.01 97 98 99 A A A Frequencies -- 1355.7691 1365.9008 1383.0660 Red. masses -- 4.0007 1.5044 3.2826 Frc consts -- 4.3327 1.6537 3.6996 IR Inten -- 4.0988 6.1173 28.8736 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 5 7 -0.01 -0.01 0.01 0.04 0.05 -0.05 -0.00 -0.13 0.14 6 7 -0.10 -0.01 -0.06 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 7 7 -0.01 0.02 -0.01 0.01 -0.05 0.03 -0.01 0.10 -0.09 8 7 0.01 0.00 -0.01 -0.01 -0.02 0.03 0.01 0.12 -0.15 9 7 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 6 -0.01 -0.01 0.00 -0.05 0.01 0.00 0.02 0.01 0.02 11 6 0.04 -0.00 0.01 -0.02 0.01 -0.01 -0.00 0.01 0.00 12 6 0.00 0.02 0.01 0.02 -0.14 -0.05 -0.00 -0.02 -0.10 13 6 0.00 0.00 0.01 0.02 -0.00 0.00 0.02 0.04 -0.13 14 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.01 0.00 15 6 -0.04 -0.01 0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 16 6 0.00 0.00 -0.00 0.01 0.01 -0.02 -0.06 -0.03 0.05 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.05 -0.01 0.07 18 6 0.18 0.01 0.13 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.00 0.00 -0.00 -0.02 -0.00 0.00 0.05 -0.00 0.06 20 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.07 -0.03 0.04 21 6 0.00 -0.00 -0.00 -0.02 0.01 0.02 0.02 -0.10 0.07 22 6 0.00 0.02 -0.09 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.01 0.01 0.00 0.00 0.02 0.03 -0.10 24 6 0.00 -0.05 0.19 0.01 -0.00 0.02 -0.00 -0.00 -0.00 25 6 -0.00 -0.01 0.02 0.01 0.03 -0.03 -0.04 -0.04 0.09 26 6 -0.15 -0.02 -0.07 -0.01 -0.00 -0.01 0.00 0.00 0.00 27 6 0.00 0.03 -0.12 0.00 0.00 -0.01 -0.00 -0.00 0.00 28 6 0.01 0.02 -0.07 0.00 0.00 -0.01 -0.00 -0.00 0.00 29 6 -0.05 0.01 -0.09 -0.01 -0.00 -0.01 0.00 0.00 -0.00 30 6 0.15 -0.03 0.26 0.01 -0.00 0.02 -0.00 0.00 -0.00 31 6 -0.02 0.00 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.04 0.06 -0.02 0.12 -0.05 0.07 0.02 -0.10 -0.05 33 1 0.04 -0.11 -0.06 -0.23 0.75 0.37 -0.08 0.05 0.34 34 1 -0.02 -0.07 -0.04 0.10 0.27 0.17 -0.03 0.70 0.21 35 1 0.04 0.01 0.04 -0.02 -0.01 -0.03 -0.01 0.03 0.01 36 1 -0.01 -0.01 0.01 0.02 -0.01 -0.02 -0.00 0.03 -0.02 37 1 0.03 0.02 0.02 -0.02 -0.02 -0.03 0.01 -0.00 -0.00 38 1 -0.01 -0.00 0.02 0.09 0.01 -0.16 0.09 0.01 -0.13 39 1 -0.00 0.00 -0.01 -0.03 -0.01 -0.01 0.02 -0.01 0.04 40 1 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.02 -0.00 0.01 41 1 0.00 0.00 -0.00 -0.07 -0.02 0.01 0.04 0.01 0.01 42 1 0.03 -0.03 -0.01 -0.09 0.10 0.03 0.13 -0.23 0.08 43 1 -0.02 0.01 -0.07 -0.00 0.00 -0.00 0.00 0.00 -0.00 44 1 0.03 -0.03 -0.00 -0.05 0.06 -0.00 0.11 -0.13 -0.00 45 1 0.25 0.06 -0.04 -0.01 -0.00 -0.01 0.00 0.00 0.00 46 1 -0.10 -0.03 0.02 -0.00 0.00 -0.01 -0.00 -0.00 0.00 47 1 0.30 0.19 -0.52 0.00 0.01 -0.02 0.00 0.00 -0.00 48 1 -0.43 -0.05 -0.14 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 100 101 102 A A A Frequencies -- 1385.2353 1390.9819 1402.1409 Red. masses -- 4.0727 5.7630 1.2605 Frc consts -- 4.6045 6.5696 1.4601 IR Inten -- 25.5633 2.9502 3.2855 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 2 9 0.01 -0.00 0.02 -0.01 0.00 -0.01 0.00 -0.00 0.00 3 9 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 4 8 -0.00 0.01 0.02 0.01 0.00 -0.01 -0.01 0.00 0.01 5 7 0.01 -0.06 0.06 -0.00 0.05 -0.04 0.00 -0.00 -0.00 6 7 -0.05 -0.01 -0.02 -0.13 -0.01 -0.08 0.01 0.00 0.00 7 7 -0.00 0.04 -0.04 -0.00 -0.03 0.03 0.00 -0.00 0.00 8 7 0.00 0.06 -0.07 -0.00 -0.05 0.05 -0.00 0.00 -0.00 9 7 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 -0.01 -0.05 -0.07 -0.02 0.05 0.00 -0.01 -0.02 11 6 0.08 0.04 0.08 0.06 -0.01 0.01 -0.00 0.02 0.02 12 6 -0.00 -0.01 -0.03 0.02 -0.02 0.01 0.00 -0.00 0.00 13 6 -0.05 -0.05 0.20 0.05 0.04 -0.12 -0.00 -0.00 0.01 14 6 -0.04 -0.01 0.01 -0.01 -0.01 -0.04 0.01 -0.09 -0.11 15 6 -0.03 0.01 -0.05 -0.01 -0.00 0.01 -0.00 -0.00 0.00 16 6 0.12 0.05 -0.11 -0.07 -0.03 0.06 0.01 0.00 -0.00 17 6 -0.10 0.00 -0.10 0.08 -0.00 0.07 -0.01 -0.00 -0.01 18 6 0.11 0.01 0.07 0.28 0.02 0.19 -0.01 0.00 -0.01 19 6 -0.10 0.01 -0.11 0.07 -0.00 0.08 -0.01 -0.00 -0.01 20 6 0.15 0.05 -0.06 -0.10 -0.03 0.03 0.01 0.00 -0.00 21 6 0.01 -0.05 0.04 -0.01 0.04 -0.03 -0.00 -0.00 0.01 22 6 -0.02 0.00 -0.03 -0.06 0.00 -0.06 0.00 -0.00 0.00 23 6 -0.01 -0.04 0.16 0.01 0.03 -0.11 -0.00 -0.00 0.01 24 6 -0.08 0.00 -0.07 -0.17 -0.00 -0.14 0.00 0.00 0.00 25 6 -0.02 -0.01 0.03 0.02 0.00 -0.03 -0.00 0.00 0.00 26 6 0.03 0.00 0.01 0.07 0.01 0.01 -0.00 -0.00 0.00 27 6 -0.03 -0.02 0.06 -0.08 -0.05 0.13 0.00 0.00 -0.00 28 6 -0.02 -0.02 0.07 -0.06 -0.05 0.17 0.00 0.00 -0.00 29 6 0.07 0.01 0.00 0.18 0.04 -0.00 -0.01 -0.00 0.00 30 6 -0.03 0.01 -0.07 -0.05 0.03 -0.16 0.00 -0.00 0.00 31 6 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 32 1 -0.34 -0.24 -0.44 -0.22 0.22 -0.08 0.03 -0.08 -0.02 33 1 -0.03 0.03 0.10 -0.03 0.19 0.04 -0.00 0.02 0.01 34 1 -0.05 0.36 0.11 0.04 -0.24 -0.08 -0.00 0.02 0.01 35 1 0.05 -0.07 0.06 0.09 0.09 0.10 0.11 0.49 0.30 36 1 0.03 -0.07 -0.13 -0.07 0.04 0.11 -0.26 0.31 0.37 37 1 0.11 0.00 -0.13 0.03 0.06 0.13 0.02 0.14 0.54 38 1 0.14 0.02 -0.21 -0.02 -0.00 0.03 0.04 0.01 -0.07 39 1 -0.03 0.01 -0.03 -0.01 -0.00 -0.01 0.00 -0.00 0.01 40 1 0.05 0.00 0.02 -0.06 -0.00 -0.04 0.01 -0.00 0.01 41 1 -0.12 -0.03 0.02 0.07 0.02 -0.02 -0.02 -0.01 0.01 42 1 0.04 -0.09 0.05 -0.03 0.07 -0.04 -0.01 0.00 0.01 43 1 0.03 0.03 -0.07 0.12 0.07 -0.22 -0.00 -0.00 0.01 44 1 0.04 -0.04 -0.00 -0.04 0.04 0.01 0.00 0.00 -0.00 45 1 0.11 0.02 0.02 0.24 0.04 0.03 -0.00 -0.00 0.00 46 1 -0.00 -0.00 0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.00 47 1 0.09 0.04 -0.09 0.24 0.11 -0.26 -0.01 -0.00 0.01 48 1 -0.02 -0.00 -0.01 -0.10 -0.01 -0.03 0.01 0.00 0.00 103 104 105 A A A Frequencies -- 1408.9986 1424.6131 1451.9115 Red. masses -- 1.7825 3.4176 1.3951 Frc consts -- 2.0850 4.0866 1.7327 IR Inten -- 20.9030 57.1807 194.8612 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.01 0.00 -0.02 0.02 0.02 0.03 -0.05 -0.03 5 7 0.01 -0.02 0.00 -0.07 -0.02 0.10 -0.03 0.02 0.01 6 7 -0.04 -0.00 -0.03 -0.01 -0.00 -0.00 0.01 0.00 -0.00 7 7 0.01 -0.00 -0.01 -0.10 0.14 -0.01 0.00 0.01 -0.01 8 7 -0.00 0.03 -0.03 0.02 -0.14 0.11 0.00 -0.02 0.02 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.06 0.04 -0.02 0.04 -0.03 -0.02 -0.02 0.12 -0.00 11 6 -0.13 -0.01 -0.10 -0.04 0.02 -0.01 0.03 -0.03 -0.01 12 6 -0.01 0.01 0.00 0.01 -0.01 -0.05 0.00 -0.05 -0.03 13 6 -0.02 -0.02 0.03 -0.01 0.00 -0.00 0.00 -0.01 -0.01 14 6 0.04 0.01 0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.01 15 6 0.05 -0.01 0.09 0.01 -0.00 0.01 -0.01 0.00 0.00 16 6 0.03 0.01 -0.00 0.01 0.00 0.00 0.03 0.00 0.02 17 6 -0.03 -0.00 -0.02 -0.01 -0.00 -0.00 -0.03 -0.00 -0.00 18 6 0.06 0.00 0.04 0.01 0.00 0.00 0.00 0.00 -0.00 19 6 -0.03 0.00 -0.03 -0.02 -0.00 -0.01 -0.03 -0.00 -0.01 20 6 0.04 0.01 -0.00 0.02 0.00 0.00 0.03 0.01 0.00 21 6 0.00 -0.03 0.03 -0.03 0.19 -0.16 0.00 0.02 -0.03 22 6 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.01 0.03 -0.00 -0.00 0.00 -0.01 0.00 -0.01 24 6 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 -0.02 0.01 0.01 0.17 -0.15 -0.06 0.01 -0.01 0.01 26 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.02 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.02 -0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 29 6 0.04 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 -0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.70 -0.08 0.56 0.20 -0.14 0.10 -0.08 0.08 -0.04 33 1 0.02 -0.09 -0.09 0.01 -0.19 0.27 -0.02 -0.07 0.18 34 1 -0.04 0.08 0.02 0.15 0.25 0.14 0.13 0.23 0.15 35 1 -0.12 0.06 -0.11 -0.06 0.03 -0.03 0.10 -0.03 0.07 36 1 0.02 0.03 0.04 0.02 0.01 -0.03 -0.05 0.04 0.08 37 1 -0.15 -0.05 0.05 -0.04 -0.02 0.01 0.10 0.03 -0.02 38 1 -0.07 -0.01 0.11 0.21 0.02 -0.34 -0.47 -0.07 0.74 39 1 0.02 -0.00 0.02 0.01 0.00 0.02 0.02 -0.01 0.03 40 1 0.04 -0.00 0.04 0.02 -0.00 0.03 0.03 -0.01 0.05 41 1 -0.03 -0.01 0.02 -0.02 -0.01 0.01 -0.06 -0.02 0.03 42 1 -0.03 0.01 0.03 0.38 -0.26 -0.20 0.04 -0.01 -0.03 43 1 0.04 0.02 -0.06 0.00 0.00 -0.01 0.00 -0.00 -0.00 44 1 0.03 -0.02 -0.02 -0.20 0.07 0.19 0.04 -0.03 -0.01 45 1 0.02 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 46 1 0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 47 1 0.05 0.03 -0.07 0.00 0.00 -0.01 0.00 0.00 0.00 48 1 -0.04 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1463.8134 1479.0835 1489.1426 Red. masses -- 3.4406 2.7949 1.3257 Frc consts -- 4.3437 3.6025 1.7321 IR Inten -- 20.7641 41.0686 3.7805 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.02 0.01 -0.04 0.01 -0.00 0.02 3 9 -0.00 -0.00 -0.00 0.02 -0.00 0.02 -0.01 0.00 -0.01 4 8 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.00 -0.00 0.00 5 7 0.00 0.00 -0.00 0.02 0.00 -0.04 0.01 0.00 -0.03 6 7 0.04 0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.00 7 7 0.00 -0.00 0.00 0.01 -0.03 0.01 0.01 -0.02 0.01 8 7 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 9 7 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.05 0.04 -0.00 -0.00 -0.02 11 6 0.00 -0.00 0.01 0.01 0.00 0.00 0.01 0.01 -0.00 12 6 -0.00 0.00 -0.00 -0.04 0.06 -0.03 -0.04 0.04 -0.04 13 6 0.00 -0.00 0.00 0.01 0.03 -0.10 -0.00 -0.01 0.04 14 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.02 0.01 -0.01 15 6 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.17 -0.00 0.15 -0.06 0.00 -0.06 17 6 0.00 0.00 -0.00 -0.11 -0.02 0.00 0.04 0.01 0.00 18 6 -0.13 -0.02 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.13 -0.03 0.01 0.04 0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.14 0.02 0.04 -0.05 -0.01 -0.02 21 6 -0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.00 -0.00 0.01 22 6 0.04 0.02 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 0.00 -0.00 0.00 -0.06 0.02 -0.14 0.02 -0.01 0.06 24 6 0.08 -0.00 0.08 0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 0.00 -0.03 0.03 0.01 -0.02 0.02 0.01 26 6 0.21 0.06 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.18 -0.05 0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.19 -0.05 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.17 0.05 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.03 -0.02 0.11 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.05 -0.00 -0.04 -0.07 0.07 -0.03 0.01 -0.04 -0.03 33 1 -0.00 -0.01 0.02 -0.02 -0.25 0.37 -0.03 -0.31 0.47 34 1 0.02 -0.01 0.01 0.49 -0.28 0.07 0.57 -0.11 0.18 35 1 -0.00 0.00 0.00 -0.02 0.02 -0.01 -0.01 0.19 0.07 36 1 -0.00 0.01 -0.00 0.02 -0.07 -0.02 0.03 -0.29 0.07 37 1 0.01 0.00 0.01 -0.07 -0.03 -0.01 -0.31 -0.13 -0.01 38 1 -0.00 -0.00 0.00 0.13 0.02 -0.23 -0.01 -0.00 0.01 39 1 -0.00 0.00 -0.00 0.05 -0.02 0.17 -0.03 0.01 -0.07 40 1 -0.00 0.00 -0.00 0.07 -0.04 0.23 -0.02 0.02 -0.08 41 1 0.00 0.00 -0.00 -0.29 -0.11 0.18 0.10 0.04 -0.07 42 1 -0.00 0.00 0.00 -0.04 0.03 0.02 -0.02 0.03 0.01 43 1 -0.10 -0.04 0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 0.01 0.01 -0.02 0.03 -0.01 -0.02 45 1 -0.49 -0.06 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.06 0.09 -0.33 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 0.03 0.09 -0.34 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.45 -0.05 -0.16 0.00 0.00 0.00 0.00 -0.00 0.00 109 110 111 A A A Frequencies -- 1490.0020 1497.6428 1526.8283 Red. masses -- 1.0860 1.0759 3.8382 Frc consts -- 1.4206 1.4218 5.2718 IR Inten -- 15.1932 10.1466 20.9384 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.01 5 7 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.16 -0.12 -0.08 6 7 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.04 -0.01 0.00 7 7 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.08 0.07 0.03 8 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.03 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 10 6 -0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.01 0.03 -0.01 11 6 -0.02 -0.02 0.00 -0.03 0.02 -0.02 -0.01 -0.01 -0.01 12 6 -0.02 0.02 -0.02 -0.01 0.01 -0.00 -0.05 0.04 0.02 13 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.02 -0.03 0.02 -0.04 0.02 -0.02 0.00 -0.00 -0.00 15 6 -0.00 -0.00 0.01 -0.00 -0.01 0.02 0.08 0.02 -0.01 16 6 -0.02 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 6 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.08 -0.06 0.19 19 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 20 6 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 21 6 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.09 0.04 0.08 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 0.05 -0.16 23 6 0.01 -0.00 0.02 0.00 -0.00 0.00 -0.01 -0.00 0.00 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.01 25 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.08 -0.07 -0.03 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.07 0.00 0.04 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.07 0.04 -0.12 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.02 -0.07 29 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.07 -0.00 0.07 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.12 -0.03 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 32 1 0.03 0.04 0.08 0.10 -0.04 0.07 -0.05 0.03 -0.01 33 1 -0.01 -0.14 0.21 -0.01 -0.01 0.03 -0.08 0.21 -0.04 34 1 0.26 -0.08 0.07 0.05 -0.05 -0.00 0.10 -0.21 -0.02 35 1 -0.09 -0.28 -0.19 0.55 -0.31 0.30 -0.01 0.00 -0.01 36 1 -0.01 0.56 -0.21 -0.21 -0.08 0.45 -0.01 0.04 0.00 37 1 0.53 0.24 0.11 0.26 0.01 -0.40 0.02 0.02 0.03 38 1 0.03 0.00 -0.05 0.05 0.01 -0.08 -0.11 -0.02 0.19 39 1 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.01 -0.00 -0.02 40 1 -0.01 0.01 -0.03 0.00 0.00 -0.00 -0.01 0.00 -0.01 41 1 0.03 0.01 -0.02 0.01 0.00 -0.00 -0.01 -0.00 -0.00 42 1 -0.01 0.01 0.01 -0.00 -0.01 0.01 0.03 -0.13 0.10 43 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.22 -0.06 0.04 44 1 0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.19 0.09 0.15 45 1 0.01 0.00 0.00 0.00 0.00 -0.00 -0.25 -0.06 0.02 46 1 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.22 -0.12 0.30 47 1 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.20 -0.10 0.26 48 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.31 -0.08 0.05 112 113 114 A A A Frequencies -- 1527.0961 1550.6358 1583.6118 Red. masses -- 3.9800 3.7615 4.4495 Frc consts -- 5.4685 5.3289 6.5745 IR Inten -- 13.1194 170.8066 58.4527 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 0.01 0.01 -0.02 0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.06 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 7 0.20 -0.15 -0.10 0.01 -0.00 -0.01 -0.01 0.01 -0.00 6 7 0.03 0.01 -0.00 0.00 0.00 -0.00 -0.08 -0.02 0.04 7 7 -0.10 0.09 0.03 -0.00 0.00 0.00 -0.01 0.00 0.00 8 7 -0.02 0.05 -0.03 -0.00 0.00 -0.00 -0.01 0.01 -0.00 9 7 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.03 -0.01 0.01 10 6 -0.02 0.03 -0.01 -0.04 -0.01 -0.01 -0.00 0.01 -0.00 11 6 0.03 -0.01 0.01 0.00 0.00 -0.00 -0.04 -0.01 -0.01 12 6 -0.06 0.05 0.03 0.00 0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 0.21 0.04 0.03 0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 -0.07 -0.02 0.01 -0.00 -0.00 0.00 0.18 0.05 -0.04 16 6 0.00 0.00 -0.00 -0.11 -0.06 0.14 -0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.14 0.01 -0.17 -0.00 0.00 -0.00 18 6 0.07 0.05 -0.16 -0.00 -0.00 0.00 -0.19 -0.09 0.21 19 6 0.00 0.00 0.00 -0.09 0.02 -0.15 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.09 -0.05 0.11 -0.00 -0.00 0.00 21 6 -0.12 0.05 0.10 -0.00 0.00 0.00 0.01 -0.02 0.00 22 6 -0.05 -0.04 0.13 0.00 0.00 -0.00 0.06 0.05 -0.15 23 6 -0.01 -0.00 0.00 0.24 0.04 0.06 0.00 -0.00 0.00 24 6 0.04 0.01 -0.01 -0.00 -0.00 0.00 0.20 0.07 -0.10 25 6 0.10 -0.09 -0.04 0.00 -0.00 -0.00 0.01 -0.01 -0.01 26 6 -0.06 -0.00 -0.03 0.00 -0.00 0.00 -0.10 -0.01 -0.05 27 6 -0.06 -0.04 0.10 0.00 0.00 -0.00 0.01 -0.02 0.09 28 6 -0.02 -0.02 0.06 0.00 0.00 -0.00 -0.06 -0.04 0.13 29 6 -0.06 0.00 -0.06 0.00 0.00 0.00 -0.15 -0.02 -0.02 30 6 0.10 0.02 -0.00 -0.00 -0.00 -0.00 0.14 0.05 -0.07 31 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 0.03 0.01 -0.01 0.02 0.00 -0.09 -0.00 -0.05 33 1 -0.10 0.27 -0.05 -0.01 0.05 0.02 0.00 -0.01 -0.00 34 1 0.12 -0.26 -0.03 -0.00 -0.03 -0.01 0.00 0.00 0.00 35 1 -0.07 0.05 -0.03 -0.01 0.00 -0.01 0.03 -0.01 0.01 36 1 0.03 -0.02 -0.06 0.01 -0.01 -0.01 -0.02 0.04 0.04 37 1 -0.06 -0.01 0.06 -0.01 -0.00 0.00 0.03 0.01 -0.00 38 1 -0.13 -0.02 0.22 -0.00 -0.00 -0.02 -0.01 -0.00 0.01 39 1 -0.01 -0.00 -0.01 0.44 0.02 0.36 0.00 -0.00 0.00 40 1 -0.01 0.00 -0.01 0.37 0.02 0.25 0.00 0.00 0.00 41 1 -0.01 -0.00 -0.00 0.45 0.11 -0.03 0.00 0.00 -0.00 42 1 0.03 -0.16 0.12 -0.00 -0.00 0.00 -0.02 0.02 0.00 43 1 0.19 0.05 -0.03 -0.00 0.00 -0.00 -0.27 -0.07 0.08 44 1 -0.23 0.11 0.19 -0.01 0.00 0.01 -0.02 0.01 0.02 45 1 0.21 0.05 -0.02 -0.00 -0.00 0.00 0.42 0.09 -0.02 46 1 0.18 0.10 -0.25 -0.00 -0.00 0.00 0.22 0.09 -0.20 47 1 0.17 0.09 -0.22 -0.00 -0.00 0.00 0.24 0.12 -0.28 48 1 0.26 0.06 -0.04 -0.01 -0.00 0.00 0.39 0.07 0.02 115 116 117 A A A Frequencies -- 1586.2329 1588.3544 1633.3605 Red. masses -- 4.4529 8.6510 7.4741 Frc consts -- 6.6013 12.8592 11.7482 IR Inten -- 105.6400 24.4721 0.0276 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 7 0.11 -0.15 0.02 0.01 -0.02 0.00 -0.00 -0.00 0.00 6 7 0.02 0.01 -0.01 -0.36 -0.11 0.18 -0.08 -0.03 0.06 7 7 0.10 -0.08 -0.05 0.01 -0.01 -0.01 0.00 -0.00 -0.00 8 7 0.11 -0.15 0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 10 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 11 6 0.01 -0.00 0.00 -0.10 -0.02 -0.01 -0.02 -0.01 0.00 12 6 -0.01 0.03 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 13 6 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 15 6 -0.03 -0.01 0.01 0.53 0.15 -0.16 0.11 0.03 -0.05 16 6 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.02 -0.01 0.02 0.10 0.06 -0.19 -0.00 0.03 -0.15 19 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 21 6 -0.20 0.27 -0.03 -0.03 0.04 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.01 -0.02 -0.07 -0.05 0.16 -0.01 -0.02 0.07 23 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 24 6 0.02 0.00 -0.00 -0.10 -0.01 -0.03 0.16 -0.05 0.37 25 6 -0.22 0.17 0.10 -0.03 0.02 0.01 -0.00 0.00 0.00 26 6 -0.01 -0.00 -0.01 0.11 0.01 0.05 -0.17 0.01 -0.17 27 6 0.00 -0.00 0.00 0.00 -0.01 0.05 -0.01 0.06 -0.25 28 6 -0.00 -0.00 0.01 -0.00 0.03 -0.11 -0.02 -0.06 0.25 29 6 -0.01 -0.00 0.00 -0.04 0.00 -0.05 0.18 0.00 0.15 30 6 0.01 0.00 -0.01 0.04 -0.03 0.14 -0.15 0.05 -0.31 31 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.02 32 1 0.01 0.00 0.01 -0.33 -0.00 -0.19 -0.08 -0.00 -0.05 33 1 -0.03 0.15 -0.07 0.00 -0.00 -0.02 0.00 -0.01 -0.00 34 1 -0.10 0.06 -0.04 -0.02 0.01 -0.01 -0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 0.07 -0.03 0.03 0.01 -0.00 0.01 36 1 0.00 -0.00 -0.01 -0.06 0.10 0.10 -0.01 0.01 0.02 37 1 -0.00 0.00 0.00 0.08 0.02 -0.01 0.01 0.00 -0.00 38 1 0.02 0.01 -0.02 -0.02 -0.00 0.04 -0.00 -0.00 0.01 39 1 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 40 1 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 41 1 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 42 1 0.39 -0.43 -0.06 0.05 -0.06 -0.01 0.00 -0.00 -0.00 43 1 -0.03 -0.01 0.00 0.15 0.03 0.02 0.04 -0.00 0.06 44 1 0.41 -0.20 -0.32 0.05 -0.03 -0.04 0.00 -0.00 -0.00 45 1 0.04 0.01 -0.00 -0.28 -0.06 0.02 0.25 0.09 -0.16 46 1 0.01 0.01 -0.01 0.02 0.00 0.01 -0.27 -0.08 0.10 47 1 0.02 0.01 -0.02 -0.14 -0.05 0.07 0.29 0.10 -0.17 48 1 0.02 0.00 0.00 0.02 0.02 -0.05 -0.26 -0.08 0.13 118 119 120 A A A Frequencies -- 1669.5492 1685.3034 1696.8702 Red. masses -- 8.8285 6.1952 7.8321 Frc consts -- 14.4989 10.3671 13.2870 IR Inten -- 88.8605 175.1073 173.2406 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 3 9 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.03 -0.00 -0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 0.02 0.01 -0.01 0.00 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.02 0.05 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.07 0.11 -0.37 0.00 0.00 -0.00 -0.22 -0.04 -0.05 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.15 -0.09 0.23 -0.00 -0.00 0.00 0.37 0.08 0.01 17 6 0.08 -0.04 0.25 -0.00 -0.00 -0.00 0.29 0.02 0.16 18 6 0.00 0.00 0.00 0.04 0.01 -0.01 0.00 0.00 -0.00 19 6 -0.06 0.06 -0.29 0.00 0.00 0.00 -0.32 -0.03 -0.17 20 6 0.15 0.09 -0.23 0.00 0.00 -0.00 -0.34 -0.08 0.02 21 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 -0.09 -0.14 0.45 -0.00 -0.00 0.00 0.23 0.04 0.04 24 6 0.00 0.00 -0.00 -0.19 -0.06 0.07 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.31 0.07 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.23 0.09 -0.18 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.22 -0.09 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.30 -0.07 0.04 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.17 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.03 0.04 -0.00 0.02 0.00 0.01 -0.03 0.02 -0.01 33 1 0.00 0.03 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.03 34 1 -0.03 -0.04 -0.04 0.00 -0.00 0.00 -0.03 -0.02 -0.01 35 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 36 1 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 38 1 0.02 -0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.01 39 1 -0.29 -0.05 -0.08 0.00 -0.00 0.00 -0.17 0.03 -0.29 40 1 0.30 0.07 -0.01 -0.00 0.00 -0.00 0.20 -0.04 0.31 41 1 -0.26 -0.02 -0.15 -0.00 -0.00 0.00 0.29 0.11 -0.17 42 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.00 0.01 0.01 -0.02 0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.37 -0.05 -0.11 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.09 -0.10 0.32 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.10 0.10 -0.32 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.34 0.04 0.12 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2366.7743 3085.0905 3118.2561 Red. masses -- 12.6789 1.0358 1.0805 Frc consts -- 41.8453 5.8085 6.1902 IR Inten -- 247.3369 26.4165 6.9462 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.51 -0.16 0.23 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 0.03 -0.05 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 0.02 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.04 -0.03 -0.00 -0.01 0.01 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.10 -0.03 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.70 0.22 -0.32 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.53 -0.37 0.62 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.36 -0.08 -0.05 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.08 0.08 -0.17 35 1 -0.00 0.00 -0.00 -0.29 -0.19 0.34 0.05 0.03 -0.05 36 1 -0.00 0.00 0.00 0.56 0.08 0.24 0.02 -0.00 0.01 37 1 0.00 -0.00 -0.00 -0.23 0.55 -0.19 -0.02 0.03 -0.01 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3119.1298 3168.9726 3192.2087 Red. masses -- 1.0672 1.1032 1.1029 Frc consts -- 6.1176 6.5277 6.6214 IR Inten -- 20.0068 27.9778 12.2459 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 6 0.02 0.01 -0.02 -0.00 -0.00 0.00 0.01 0.00 -0.01 12 6 -0.05 -0.00 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 0.07 -0.04 0.04 0.06 0.05 -0.04 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.25 -0.17 0.29 0.01 0.01 -0.01 -0.06 -0.04 0.07 33 1 0.78 0.17 0.11 -0.00 -0.00 -0.00 0.01 0.00 0.00 34 1 -0.17 -0.16 0.35 0.00 0.00 -0.00 0.01 0.01 -0.02 35 1 0.02 0.02 -0.03 0.04 0.01 -0.03 -0.52 -0.33 0.61 36 1 0.01 -0.00 0.00 -0.63 -0.11 -0.27 -0.33 -0.04 -0.15 37 1 -0.01 0.01 -0.01 -0.25 0.64 -0.21 0.12 -0.26 0.08 38 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 46 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3200.8690 3232.3590 3238.1574 Red. masses -- 1.1037 1.0888 1.0903 Frc consts -- 6.6623 6.7024 6.7358 IR Inten -- 0.4470 6.7685 2.4645 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.06 0.04 -0.06 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.02 -0.07 -0.00 -0.00 0.01 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.00 0.02 28 6 -0.00 -0.00 0.00 0.04 0.00 0.03 -0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.08 30 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.44 -0.10 -0.07 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.34 -0.33 0.75 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.02 0.00 -0.03 0.00 -0.00 0.00 44 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.00 0.00 -0.00 -0.03 -0.20 0.82 0.00 0.02 -0.08 46 1 -0.00 -0.00 -0.00 -0.03 -0.00 -0.02 -0.34 -0.01 -0.24 47 1 0.00 0.00 0.00 -0.43 -0.01 -0.30 0.05 0.00 0.04 48 1 -0.00 -0.00 0.00 -0.00 -0.02 0.09 -0.04 -0.22 0.87 130 131 132 A A A Frequencies -- 3245.9636 3247.8874 3254.7186 Red. masses -- 1.0886 1.0964 1.0951 Frc consts -- 6.7577 6.8142 6.8349 IR Inten -- 0.0380 5.3933 1.2385 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 -0.04 -0.02 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.02 0.01 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 0.00 0.01 -0.05 -0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.07 -0.00 -0.04 28 6 -0.00 -0.00 -0.00 -0.06 -0.00 -0.04 0.01 0.00 0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.04 30 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 31 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 0.47 0.23 -0.51 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.03 0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.22 -0.11 0.63 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.00 -0.00 0.00 -0.02 -0.13 0.51 0.00 0.01 -0.05 46 1 0.00 0.00 0.00 0.08 0.00 0.05 0.74 0.03 0.51 47 1 0.00 0.00 0.00 0.69 0.03 0.48 -0.07 -0.00 -0.05 48 1 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.02 -0.10 0.40 133 134 135 A A A Frequencies -- 3257.1777 3263.8650 3294.6958 Red. masses -- 1.0958 1.0943 1.0974 Frc consts -- 6.8496 6.8686 7.0183 IR Inten -- 4.4433 1.6335 2.7098 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 0.04 0.02 -0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 0.06 0.03 -0.06 0.00 0.00 -0.00 20 6 -0.02 0.01 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.02 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.06 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 37 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 39 1 -0.43 -0.21 0.47 0.03 0.01 -0.03 0.00 -0.00 0.00 40 1 -0.01 -0.01 0.01 -0.63 -0.32 0.70 -0.00 -0.00 0.00 41 1 0.24 -0.12 0.69 0.01 -0.00 0.01 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.10 0.10 -0.23 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.68 -0.67 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 136 137 138 A A A Frequencies -- 3301.8423 3302.3556 3607.4913 Red. masses -- 1.1017 1.0955 1.0675 Frc consts -- 7.0767 7.0388 8.1855 IR Inten -- 2.5661 6.6975 545.9006 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.06 0.01 5 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.03 0.03 -0.08 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 0.00 -0.00 -0.05 0.00 -0.07 -0.00 -0.00 -0.00 23 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 -0.00 -0.02 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.18 0.98 -0.09 39 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 -0.37 -0.34 0.82 0.00 0.00 -0.00 -0.00 0.00 0.00 43 1 0.00 -0.00 0.00 0.63 -0.04 0.77 0.00 -0.00 0.00 44 1 -0.01 0.19 -0.19 0.00 -0.00 0.00 -0.00 0.01 -0.01 45 1 -0.00 -0.00 0.00 -0.00 -0.01 0.05 0.00 0.00 -0.00 46 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6538.35004******************** X 0.99969 0.02234 -0.01064 Y -0.01705 0.93359 0.35794 Z 0.01793 -0.35765 0.93368 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01325 0.00299 0.00286 Rotational constants (GHZ): 0.27602 0.06233 0.05964 Zero-point vibrational energy 949017.0 (Joules/Mol) 226.82050 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 11.88 20.81 32.93 49.12 54.68 (Kelvin) 70.11 80.77 92.07 103.68 136.15 178.61 198.85 208.07 231.38 267.74 289.76 306.10 325.92 345.24 346.06 400.18 410.41 413.73 434.61 462.36 494.49 519.47 560.91 579.79 586.28 598.13 643.49 675.69 694.90 747.42 762.25 779.19 823.97 824.85 846.96 858.89 890.98 901.18 909.12 928.88 949.12 969.37 997.67 1006.88 1033.63 1044.28 1064.00 1089.08 1120.41 1125.92 1129.72 1132.70 1204.64 1215.43 1224.50 1256.98 1265.51 1273.27 1313.04 1336.45 1342.36 1406.43 1413.07 1413.77 1428.84 1433.91 1442.83 1468.84 1491.48 1500.77 1525.64 1548.88 1566.50 1615.18 1632.10 1648.20 1653.33 1689.04 1707.40 1711.97 1736.64 1747.54 1788.34 1794.23 1800.17 1823.95 1838.39 1909.38 1914.01 1927.88 1934.82 1950.65 1965.23 1989.92 1993.04 2001.31 2017.37 2027.23 2049.70 2088.98 2106.10 2128.07 2142.54 2143.78 2154.77 2196.77 2197.15 2231.02 2278.46 2282.24 2285.29 2350.04 2402.11 2424.78 2441.42 3405.26 4438.76 4486.48 4487.73 4559.44 4592.88 4605.34 4650.64 4658.99 4670.22 4672.99 4682.81 4686.35 4695.97 4740.33 4750.61 4751.35 5190.38 Zero-point correction= 0.361461 (Hartree/Particle) Thermal correction to Energy= 0.387825 Thermal correction to Enthalpy= 0.388769 Thermal correction to Gibbs Free Energy= 0.300339 Sum of electronic and zero-point Energies= -1793.389394 Sum of electronic and thermal Energies= -1793.363030 Sum of electronic and thermal Enthalpies= -1793.362086 Sum of electronic and thermal Free Energies= -1793.450516 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 243.364 100.855 186.116 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.991 Vibrational 241.586 94.894 105.010 Vibration 1 0.593 1.987 8.392 Vibration 2 0.593 1.986 7.278 Vibration 3 0.593 1.985 6.366 Vibration 4 0.594 1.983 5.573 Vibration 5 0.594 1.982 5.360 Vibration 6 0.595 1.978 4.868 Vibration 7 0.596 1.975 4.589 Vibration 8 0.597 1.971 4.330 Vibration 9 0.598 1.967 4.096 Vibration 10 0.603 1.953 3.562 Vibration 11 0.610 1.929 3.035 Vibration 12 0.614 1.915 2.829 Vibration 13 0.616 1.908 2.742 Vibration 14 0.622 1.890 2.540 Vibration 15 0.632 1.859 2.266 Vibration 16 0.638 1.838 2.120 Vibration 17 0.644 1.821 2.020 Vibration 18 0.650 1.801 1.906 Vibration 19 0.657 1.779 1.803 Vibration 20 0.658 1.778 1.799 Vibration 21 0.679 1.714 1.545 Vibration 22 0.683 1.701 1.502 Vibration 23 0.685 1.697 1.488 Vibration 24 0.694 1.670 1.405 Vibration 25 0.707 1.633 1.303 Vibration 26 0.722 1.588 1.195 Vibration 27 0.735 1.552 1.118 Vibration 28 0.758 1.492 1.001 Vibration 29 0.768 1.464 0.952 Vibration 30 0.772 1.454 0.936 Vibration 31 0.779 1.436 0.907 Vibration 32 0.806 1.367 0.804 Vibration 33 0.827 1.317 0.739 Vibration 34 0.839 1.288 0.702 Vibration 35 0.874 1.207 0.611 Vibration 36 0.885 1.184 0.588 Vibration 37 0.897 1.158 0.562 Vibration 38 0.929 1.090 0.499 Vibration 39 0.930 1.089 0.498 Vibration 40 0.946 1.056 0.470 Vibration 41 0.955 1.038 0.455 Vibration 42 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.713918-138 -138.146352 -318.093730 Total V=0 0.130088D+29 28.114239 64.735427 Vib (Bot) 0.733544-154 -154.134574 -354.907971 Vib (Bot) 1 0.251018D+02 1.399704 3.222938 Vib (Bot) 2 0.143218D+02 1.155997 2.661780 Vib (Bot) 3 0.904879D+01 0.956590 2.202631 Vib (Bot) 4 0.606261D+01 0.782660 1.802140 Vib (Bot) 5 0.544453D+01 0.735960 1.694611 Vib (Bot) 6 0.424309D+01 0.627682 1.445292 Vib (Bot) 7 0.368001D+01 0.565849 1.302915 Vib (Bot) 8 0.322544D+01 0.508590 1.171071 Vib (Bot) 9 0.286132D+01 0.456566 1.051282 Vib (Bot) 10 0.217099D+01 0.336657 0.775181 Vib (Bot) 11 0.164456D+01 0.216051 0.497476 Vib (Bot) 12 0.147193D+01 0.167887 0.386575 Vib (Bot) 13 0.140429D+01 0.147456 0.339529 Vib (Bot) 14 0.125678D+01 0.099259 0.228553 Vib (Bot) 15 0.107703D+01 0.032226 0.074204 Vib (Bot) 16 0.989551D+00 -0.004562 -0.010504 Vib (Bot) 17 0.932534D+00 -0.030335 -0.069850 Vib (Bot) 18 0.870778D+00 -0.060092 -0.138368 Vib (Bot) 19 0.817179D+00 -0.087683 -0.201897 Vib (Bot) 20 0.815029D+00 -0.088827 -0.204531 Vib (Bot) 21 0.691928D+00 -0.159939 -0.368273 Vib (Bot) 22 0.672134D+00 -0.172544 -0.397297 Vib (Bot) 23 0.665919D+00 -0.176579 -0.406588 Vib (Bot) 24 0.628851D+00 -0.201452 -0.463861 Vib (Bot) 25 0.584490D+00 -0.233223 -0.537016 Vib (Bot) 26 0.539002D+00 -0.268409 -0.618036 Vib (Bot) 27 0.507304D+00 -0.294731 -0.678644 Vib (Bot) 28 0.460564D+00 -0.336710 -0.775305 Vib (Bot) 29 0.441339D+00 -0.355228 -0.817942 Vib (Bot) 30 0.434998D+00 -0.361512 -0.832413 Vib (Bot) 31 0.423745D+00 -0.372895 -0.858623 Vib (Bot) 32 0.384284D+00 -0.415348 -0.956374 Vib (Bot) 33 0.359277D+00 -0.444570 -1.023661 Vib (Bot) 34 0.345393D+00 -0.461687 -1.063073 Vib (Bot) 35 0.310866D+00 -0.507427 -1.168395 Vib (Bot) 36 0.301929D+00 -0.520095 -1.197563 Vib (Bot) 37 0.292119D+00 -0.534441 -1.230595 Vib (Bot) 38 0.268027D+00 -0.571822 -1.316669 Vib (Bot) 39 0.267579D+00 -0.572549 -1.318342 Vib (Bot) 40 0.256610D+00 -0.590727 -1.360200 Vib (Bot) 41 0.250915D+00 -0.600473 -1.382639 Vib (Bot) 42 0.236337D+00 -0.626469 -1.442498 Vib (V=0) 0.133665D+13 12.126017 27.921185 Vib (V=0) 1 0.256067D+02 1.408354 3.242855 Vib (V=0) 2 0.148305D+02 1.171155 2.696685 Vib (V=0) 3 0.956259D+01 0.980576 2.257859 Vib (V=0) 4 0.658319D+01 0.818437 1.884520 Vib (V=0) 5 0.596744D+01 0.775788 1.786317 Vib (V=0) 6 0.477245D+01 0.678741 1.562860 Vib (V=0) 7 0.421382D+01 0.624676 1.438370 Vib (V=0) 8 0.376397D+01 0.575646 1.325474 Vib (V=0) 9 0.340467D+01 0.532076 1.225149 Vib (V=0) 10 0.272782D+01 0.435816 1.003502 Vib (V=0) 11 0.221889D+01 0.346136 0.797008 Vib (V=0) 12 0.205454D+01 0.312714 0.720050 Vib (V=0) 13 0.199064D+01 0.298994 0.688458 Vib (V=0) 14 0.185259D+01 0.267779 0.616584 Vib (V=0) 15 0.168743D+01 0.227225 0.523206 Vib (V=0) 16 0.160870D+01 0.206474 0.475425 Vib (V=0) 17 0.155812D+01 0.192601 0.443480 Vib (V=0) 18 0.150412D+01 0.177282 0.408207 Vib (V=0) 19 0.145801D+01 0.163760 0.377072 Vib (V=0) 20 0.145618D+01 0.163214 0.375814 Vib (V=0) 21 0.135368D+01 0.131515 0.302825 Vib (V=0) 22 0.133771D+01 0.126363 0.290962 Vib (V=0) 23 0.133273D+01 0.124744 0.287233 Vib (V=0) 24 0.130340D+01 0.115078 0.264977 Vib (V=0) 25 0.126917D+01 0.103521 0.238366 Vib (V=0) 26 0.123520D+01 0.091738 0.211235 Vib (V=0) 27 0.121229D+01 0.083607 0.192512 Vib (V=0) 28 0.117979D+01 0.071806 0.165339 Vib (V=0) 29 0.116692D+01 0.067040 0.154366 Vib (V=0) 30 0.116274D+01 0.065482 0.150779 Vib (V=0) 31 0.115541D+01 0.062735 0.144454 Vib (V=0) 32 0.113061D+01 0.053314 0.122761 Vib (V=0) 33 0.111569D+01 0.047545 0.109477 Vib (V=0) 34 0.110770D+01 0.044421 0.102283 Vib (V=0) 35 0.108876D+01 0.036932 0.085039 Vib (V=0) 36 0.108409D+01 0.035065 0.080741 Vib (V=0) 37 0.107908D+01 0.033054 0.076109 Vib (V=0) 38 0.106731D+01 0.028290 0.065139 Vib (V=0) 39 0.106710D+01 0.028204 0.064941 Vib (V=0) 40 0.106200D+01 0.026126 0.060158 Vib (V=0) 41 0.105943D+01 0.025071 0.057728 Vib (V=0) 42 0.105304D+01 0.022446 0.051683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.270944D+08 7.432879 17.114836 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000467 -0.000002892 -0.000001941 2 9 0.000000305 -0.000002228 -0.000000723 3 9 -0.000000140 0.000001156 -0.000000188 4 8 -0.000000193 0.000001360 0.000000557 5 7 0.000000020 -0.000001007 0.000002630 6 7 0.000000114 -0.000000169 -0.000001269 7 7 -0.000000294 0.000000250 0.000003574 8 7 -0.000000178 -0.000001043 0.000004787 9 7 -0.000000300 0.000002477 -0.000000028 10 6 -0.000000019 0.000000034 0.000000100 11 6 0.000000138 -0.000000369 -0.000001549 12 6 0.000000060 -0.000001251 0.000001211 13 6 -0.000000042 0.000000311 0.000000003 14 6 0.000000028 0.000000999 -0.000002632 15 6 0.000000193 -0.000000983 -0.000001525 16 6 0.000000148 -0.000000815 -0.000000347 17 6 -0.000000234 0.000001763 0.000000316 18 6 0.000000216 -0.000001048 -0.000001332 19 6 0.000000078 -0.000000565 -0.000000462 20 6 -0.000000261 0.000002067 0.000000264 21 6 0.000000065 -0.000001878 0.000003536 22 6 0.000000405 -0.000002549 -0.000001728 23 6 -0.000000079 0.000000895 -0.000000121 24 6 0.000000095 -0.000000319 -0.000001072 25 6 -0.000000271 0.000000127 0.000004749 26 6 0.000000215 -0.000001128 -0.000001204 27 6 -0.000000117 0.000001237 -0.000000671 28 6 0.000000098 -0.000000424 -0.000000933 29 6 -0.000000194 0.000001973 -0.000000427 30 6 -0.000000099 0.000001129 -0.000000505 31 6 -0.000000210 0.000001869 -0.000000266 32 1 0.000000266 -0.000001285 -0.000001980 33 1 0.000000087 -0.000001408 0.000001333 34 1 0.000000235 -0.000002383 0.000000815 35 1 -0.000000091 0.000001927 -0.000002261 36 1 -0.000000019 0.000001430 -0.000002692 37 1 0.000000144 0.000000671 -0.000003801 38 1 -0.000000262 0.000001395 0.000001675 39 1 -0.000000357 0.000002666 0.000000610 40 1 0.000000223 -0.000001482 -0.000000748 41 1 -0.000000410 0.000003194 0.000000513 42 1 0.000000138 -0.000002914 0.000003195 43 1 0.000000519 -0.000003461 -0.000001855 44 1 -0.000000459 0.000001024 0.000005636 45 1 0.000000359 -0.000002334 -0.000001475 46 1 -0.000000193 0.000001873 -0.000000623 47 1 0.000000179 -0.000001059 -0.000001007 48 1 -0.000000369 0.000003167 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005636 RMS 0.000001525 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000088 RMS 0.000000012 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00045 0.00191 0.00239 0.00288 0.00459 Eigenvalues --- 0.00588 0.00953 0.01066 0.01467 0.01469 Eigenvalues --- 0.01549 0.01657 0.01753 0.01757 0.01794 Eigenvalues --- 0.01864 0.01962 0.02218 0.02233 0.02320 Eigenvalues --- 0.02355 0.02385 0.02451 0.02472 0.02506 Eigenvalues --- 0.02666 0.02723 0.02841 0.02852 0.03434 Eigenvalues --- 0.03726 0.03772 0.03851 0.04164 0.04368 Eigenvalues --- 0.04484 0.04558 0.04780 0.04872 0.05190 Eigenvalues --- 0.05341 0.05884 0.05975 0.06703 0.07393 Eigenvalues --- 0.07697 0.08137 0.08154 0.08263 0.09653 Eigenvalues --- 0.09918 0.10599 0.11171 0.11219 0.11623 Eigenvalues --- 0.11700 0.11899 0.12010 0.12191 0.12377 Eigenvalues --- 0.12711 0.13624 0.14700 0.15031 0.15386 Eigenvalues --- 0.16342 0.17412 0.17556 0.17710 0.18123 Eigenvalues --- 0.18415 0.18616 0.19029 0.19125 0.19358 Eigenvalues --- 0.19717 0.20366 0.20714 0.20907 0.21310 Eigenvalues --- 0.22821 0.23384 0.23583 0.23785 0.25516 Eigenvalues --- 0.26631 0.27059 0.27537 0.27953 0.29814 Eigenvalues --- 0.30050 0.30681 0.31373 0.31819 0.32849 Eigenvalues --- 0.34310 0.34900 0.35036 0.35118 0.35304 Eigenvalues --- 0.35360 0.35714 0.36228 0.36889 0.36956 Eigenvalues --- 0.37181 0.37301 0.37484 0.37528 0.37698 Eigenvalues --- 0.37857 0.37958 0.38210 0.38348 0.38710 Eigenvalues --- 0.39645 0.40874 0.41823 0.43407 0.43538 Eigenvalues --- 0.44282 0.44597 0.45562 0.46173 0.47556 Eigenvalues --- 0.47918 0.48285 0.48468 0.48503 0.50151 Eigenvalues --- 0.50532 0.51753 0.53005 0.54330 0.55064 Eigenvalues --- 0.58500 0.62664 1.26398 Angle between quadratic step and forces= 77.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 -0.00000 0.00000 -0.00000 -0.00000 3.30140 R2 3.23241 -0.00000 0.00000 0.00000 0.00000 3.23241 R3 2.55181 -0.00000 0.00000 -0.00000 -0.00000 2.55181 R4 2.53086 0.00000 0.00000 0.00000 0.00000 2.53086 R5 2.65393 0.00000 0.00000 0.00000 0.00000 2.65393 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55028 -0.00000 0.00000 -0.00000 -0.00000 2.55028 R8 2.73656 -0.00000 0.00000 -0.00000 -0.00000 2.73656 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45361 0.00000 0.00000 0.00000 0.00000 2.45361 R11 2.60126 -0.00000 0.00000 -0.00000 -0.00000 2.60126 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 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 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 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 0.00000 0.00000 2.63649 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 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 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 2.62016 -0.00000 0.00000 -0.00000 -0.00000 2.62016 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61853 -0.00000 0.00000 -0.00000 -0.00000 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 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65007 -0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 -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 2.04861 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 2.64785 -0.00000 0.00000 0.00000 0.00000 2.64785 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69913 -0.00000 0.00000 0.00000 0.00000 2.69913 A1 1.56373 0.00000 0.00000 0.00000 0.00000 1.56373 A2 1.86931 0.00000 0.00000 0.00000 0.00000 1.86931 A3 2.09774 -0.00000 0.00000 -0.00000 -0.00000 2.09774 A4 1.91096 -0.00000 0.00000 -0.00000 -0.00000 1.91096 A5 2.27378 0.00000 0.00000 0.00000 0.00000 2.27378 A6 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A7 1.79351 0.00000 0.00000 0.00000 0.00000 1.79351 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 1.90864 -0.00000 0.00000 -0.00000 -0.00000 1.90864 A14 1.92468 -0.00000 0.00000 0.00000 0.00000 1.92468 A15 1.94170 -0.00000 0.00000 -0.00000 -0.00000 1.94170 A16 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92038 -0.00000 0.00000 -0.00000 -0.00000 1.92038 A19 1.90047 0.00000 0.00000 -0.00000 -0.00000 1.90047 A20 1.87278 -0.00000 0.00000 -0.00000 -0.00000 1.87278 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89321 0.00000 0.00000 0.00000 0.00000 1.89321 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89622 0.00000 0.00000 -0.00000 -0.00000 1.89622 A25 1.94583 0.00000 0.00000 -0.00000 -0.00000 1.94583 A26 1.90580 -0.00000 0.00000 -0.00000 -0.00000 1.90580 A27 2.14683 -0.00000 0.00000 0.00000 0.00000 2.14683 A28 2.10647 0.00000 0.00000 -0.00000 -0.00000 2.10647 A29 2.02988 0.00000 0.00000 0.00000 0.00000 2.02988 A30 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92005 0.00000 0.00000 0.00000 0.00000 1.92005 A33 1.89954 0.00000 0.00000 0.00000 0.00000 1.89954 A34 1.89642 -0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10891 0.00000 0.00000 0.00000 0.00000 2.10891 A38 2.19141 0.00000 0.00000 -0.00000 -0.00000 2.19141 A39 2.08243 -0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 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 2.05652 0.00000 0.00000 -0.00000 -0.00000 2.05652 A44 2.09267 -0.00000 0.00000 0.00000 0.00000 2.09267 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A47 2.20524 0.00000 0.00000 0.00000 0.00000 2.20524 A48 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A50 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A51 2.06654 0.00000 0.00000 -0.00000 -0.00000 2.06654 A52 2.12154 -0.00000 0.00000 0.00000 0.00000 2.12154 A53 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A54 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A55 2.14389 0.00000 0.00000 0.00000 0.00000 2.14389 A56 2.21243 -0.00000 0.00000 -0.00000 -0.00000 2.21243 A57 1.92232 0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A59 2.25462 -0.00000 0.00000 -0.00000 -0.00000 2.25462 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A62 2.12941 0.00000 0.00000 0.00000 0.00000 2.12941 A63 2.12514 0.00000 0.00000 0.00000 0.00000 2.12514 A64 2.08552 0.00000 0.00000 -0.00000 -0.00000 2.08552 A65 2.07252 -0.00000 0.00000 0.00000 0.00000 2.07252 A66 2.00197 0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15824 -0.00000 0.00000 -0.00000 -0.00000 2.15824 A69 2.10955 0.00000 0.00000 -0.00000 -0.00000 2.10955 A70 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A71 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A72 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A73 2.07364 0.00000 0.00000 -0.00000 -0.00000 2.07364 A74 2.09917 -0.00000 0.00000 0.00000 0.00000 2.09917 A75 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A76 2.09886 0.00000 0.00000 0.00000 0.00000 2.09886 A77 2.09329 -0.00000 0.00000 -0.00000 -0.00000 2.09329 A78 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A79 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A80 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A81 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A82 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A83 2.09588 -0.00000 0.00000 -0.00000 -0.00000 2.09588 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D2 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14061 D5 -2.81044 -0.00000 0.00000 0.00000 0.00000 -2.81044 D6 -0.73040 0.00000 0.00000 0.00000 0.00000 -0.73040 D7 1.39089 0.00000 0.00000 0.00000 0.00000 1.39089 D8 3.10532 -0.00000 0.00000 -0.00000 -0.00000 3.10532 D9 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D10 -0.98487 0.00000 0.00000 0.00000 0.00000 -0.98487 D11 1.10143 -0.00000 0.00000 -0.00000 -0.00000 1.10143 D12 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12233 D13 2.11175 0.00000 0.00000 -0.00000 -0.00000 2.11175 D14 -2.08515 -0.00000 0.00000 -0.00000 -0.00000 -2.08515 D15 -0.02572 0.00000 0.00000 -0.00000 -0.00000 -0.02572 D16 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D17 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D18 -3.10565 0.00000 0.00000 0.00000 0.00000 -3.10565 D19 0.04334 0.00000 0.00000 0.00000 0.00000 0.04334 D20 -0.00805 0.00000 0.00000 0.00000 0.00000 -0.00805 D21 -3.12406 0.00000 0.00000 0.00000 0.00000 -3.12406 D22 0.00504 0.00000 0.00000 -0.00000 -0.00000 0.00504 D23 -3.13749 0.00000 0.00000 0.00000 0.00000 -3.13749 D24 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D25 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D26 0.00782 -0.00000 0.00000 -0.00000 -0.00000 0.00782 D27 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 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 -0.92382 0.00000 0.00000 0.00000 0.00000 -0.92382 D31 1.24464 -0.00000 0.00000 0.00000 0.00000 1.24464 D32 -2.99029 0.00000 0.00000 0.00000 0.00000 -2.99029 D33 -2.99435 0.00000 0.00000 0.00000 0.00000 -2.99435 D34 -0.82589 -0.00000 0.00000 0.00000 0.00000 -0.82589 D35 1.22236 0.00000 0.00000 0.00000 0.00000 1.22236 D36 1.17278 -0.00000 0.00000 0.00000 0.00000 1.17279 D37 -2.94194 -0.00000 0.00000 0.00000 0.00000 -2.94194 D38 -0.89369 0.00000 0.00000 0.00000 0.00000 -0.89369 D39 1.16673 -0.00000 0.00000 -0.00000 -0.00000 1.16673 D40 -0.91777 -0.00000 0.00000 -0.00000 -0.00000 -0.91777 D41 -3.01880 -0.00000 0.00000 -0.00000 -0.00000 -3.01880 D42 -3.06523 -0.00000 0.00000 -0.00000 -0.00000 -3.06523 D43 1.13345 0.00000 0.00000 -0.00000 -0.00000 1.13345 D44 -0.96757 0.00000 0.00000 -0.00000 -0.00000 -0.96757 D45 -0.95882 -0.00000 0.00000 -0.00000 -0.00000 -0.95882 D46 -3.04332 -0.00000 0.00000 -0.00000 -0.00000 -3.04332 D47 1.13884 -0.00000 0.00000 -0.00000 -0.00000 1.13883 D48 -3.09552 -0.00000 0.00000 0.00000 0.00000 -3.09552 D49 0.05007 -0.00000 0.00000 0.00000 0.00000 0.05007 D50 1.12704 0.00000 0.00000 0.00000 0.00000 1.12704 D51 -2.01055 0.00000 0.00000 0.00000 0.00000 -2.01055 D52 -0.98595 -0.00000 0.00000 0.00000 0.00000 -0.98595 D53 2.15964 -0.00000 0.00000 0.00000 0.00000 2.15964 D54 1.12689 0.00000 0.00000 0.00000 0.00000 1.12689 D55 -0.97567 0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06442 0.00000 0.00000 0.00000 0.00000 -3.06442 D57 -1.06918 -0.00000 0.00000 -0.00000 -0.00000 -1.06918 D58 3.11144 -0.00000 0.00000 0.00000 0.00000 3.11144 D59 1.02269 -0.00000 0.00000 -0.00000 -0.00000 1.02269 D60 -3.11721 -0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06342 0.00000 0.00000 0.00000 0.00000 1.06342 D62 -1.02534 -0.00000 0.00000 0.00000 0.00000 -1.02534 D63 1.91815 0.00000 0.00000 0.00001 0.00001 1.91816 D64 -1.25074 0.00000 0.00000 0.00001 0.00001 -1.25073 D65 -2.18492 0.00000 0.00000 0.00001 0.00001 -2.18491 D66 0.92937 0.00000 0.00000 0.00001 0.00001 0.92938 D67 -0.11976 0.00000 0.00000 0.00001 0.00001 -0.11975 D68 2.99453 0.00000 0.00000 0.00001 0.00001 2.99454 D69 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D70 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 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 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D74 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 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 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 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 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D86 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D87 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D88 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D89 -3.11788 0.00000 0.00000 0.00004 0.00004 -3.11784 D90 0.02397 0.00000 0.00000 0.00004 0.00004 0.02401 D91 0.02265 0.00000 0.00000 0.00004 0.00004 0.02269 D92 -3.11868 0.00000 0.00000 0.00004 0.00004 -3.11864 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 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 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 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D101 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14105 D102 0.00215 0.00000 0.00000 0.00001 0.00001 0.00215 D103 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.13970 -0.00000 0.00000 0.00000 0.00000 -3.13970 D105 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D106 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D107 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D108 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D109 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D111 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D112 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D113 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D114 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D115 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D122 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 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 0.000191 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.642832D-12 ---------------------------- ! 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) 1.3504 -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) 1.56 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5458 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5334 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5296 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5047 -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) 89.595 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.1037 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1916 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4901 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.2778 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.0508 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7605 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6429 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3511 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1412 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6799 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9879 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3567 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.2762 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2513 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.8538 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3005 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0298 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.8888 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.3026 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.4008 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.4729 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5748 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6454 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4878 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.1942 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.0042 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6917 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3037 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3101 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6169 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0107 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8357 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6567 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3566 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5934 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.8315 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.5588 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3145 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0446 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6409 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2668 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8301 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9014 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6182 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0307 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.351 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3774 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.925 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6976 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4042 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5552 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0405 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8356 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.7628 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1407 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6786 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1804 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5427 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.451 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0063 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7618 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4917 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.7464 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7044 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.637 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6579 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8685 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4374 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.694 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9156 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8108 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2736 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8075 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2558 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9367 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7591 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3224 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9185 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.9028 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.012 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0852 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9961 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0014 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4025 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 179.014 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2225 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.9438 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -161.0265 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.8488 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 79.6919 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 177.9214 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.0069 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.4287 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.1072 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.8965 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 120.9941 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -119.47 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -1.4737 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.3033 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8798 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -177.9404 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 2.4831 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4611 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.9954 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2886 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.765 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.2943 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9842 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.4478 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.9963 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4698 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8151 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.931 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.3127 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.3312 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.5638 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.3201 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.0361 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.1956 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.5606 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.2045 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.8489 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.5845 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -172.9644 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.6246 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.942 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.4379 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -54.9363 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.3696 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.2504 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.3603 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.8687 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.5749 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.1961 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.4909 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.7382 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5662 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9017 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5786 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.2596 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.2725 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.5956 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.6028 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.9293 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.7476 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 109.9027 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.6616 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -125.1861 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.2497 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.8612 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.5746 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.1007 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9514 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6796 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2684 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.994 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4826 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2204 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3031 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8291 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1721 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.12 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8788 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0314 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9582 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4825 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4443 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0189 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.8343 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9229 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.1074 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -178.6392 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 1.3757 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 1.3002 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -178.6849 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9934 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0889 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0054 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9123 -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) -0.1202 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.7968 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.9691 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.1232 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.0161 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.8916 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9849 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.0427 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0006 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9429 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0216 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.974 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.8876 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.0647 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.009 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9888 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9324 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0474 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0117 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9806 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.9642 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0281 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0035 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9958 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9834 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0243 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.332727D+01 0.845708D+01 0.282098D+02 x -0.213779D+01 -0.543373D+01 -0.181250D+02 y -0.130043D+01 -0.330536D+01 -0.110255D+02 z 0.219305D+01 0.557418D+01 0.185935D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.368285D+03 0.545742D+02 0.607220D+02 aniso 0.274435D+03 0.406671D+02 0.452483D+02 xx 0.497600D+03 0.737367D+02 0.820431D+02 yx 0.480182D+02 0.711557D+01 0.791714D+01 yy 0.233074D+03 0.345380D+02 0.384287D+02 zx -0.405484D+02 -0.600866D+01 -0.668553D+01 zy -0.602946D+02 -0.893474D+01 -0.994124D+01 zz 0.374181D+03 0.554479D+02 0.616941D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.66204779 -1.24273422 3.53580631 9 -2.63615896 0.34752598 7.31917069 9 -11.37517344 -0.93935439 7.50676779 8 -2.82993221 -0.16750939 -0.72575787 7 -2.71141991 4.64531120 2.01660991 7 2.76912819 -2.02596032 -0.84677707 7 -3.83103590 4.95500265 -0.25374223 7 -5.13520753 7.96556577 2.45873150 7 9.99385773 -2.15133875 -13.27717983 6 -2.31211719 -0.01036376 1.87242289 6 -0.49897918 -2.23566566 2.54365699 6 -1.01057807 2.54312906 2.43697273 6 -4.75027477 -0.25823126 3.41861752 6 -1.56909402 -4.76621839 1.64594686 6 2.12679556 -1.86910490 1.51605750 6 -4.80905668 -0.06898356 6.04765241 6 -7.06177206 -0.70264042 2.22639056 6 5.31770118 -1.63751478 -1.19384199 6 -6.99565195 -0.28685752 7.46808530 6 -9.31049517 -0.93768424 3.56775312 6 -3.51390826 6.44661064 3.60768794 6 6.64838528 -1.18241686 0.98643979 6 -9.23335673 -0.72151693 6.17620020 6 6.35870736 -1.74086904 -3.76652712 6 -5.27105938 6.96548806 0.11045318 6 8.94684331 -1.41381505 -4.23890010 6 4.73443476 -2.17665788 -5.81461981 6 9.88979096 -1.51683018 -6.67697318 6 5.65571231 -2.28439330 -8.26263216 6 8.24482630 -1.95417589 -8.70824061 6 9.20892963 -2.06285520 -11.22697507 1 -0.35380798 -2.26410296 4.60636714 1 0.61128927 2.75096925 1.17482510 1 -0.36591876 2.64574082 4.39049857 1 -1.68886362 -4.80293066 -0.41193907 1 -3.45471832 -5.07745275 2.42932264 1 -0.34478955 -6.31061757 2.26422053 1 -3.45686522 1.48546432 -1.25518237 1 -7.06677107 -0.87968841 0.18528722 1 -6.94585346 -0.12205796 9.50823907 1 -11.09325630 -1.28398907 2.61960922 1 -2.87015792 6.58325146 5.54198548 1 8.64473187 -0.82783396 1.22921707 1 -6.44518317 7.72710800 -1.37883155 1 10.25037032 -1.07705684 -2.69275569 1 2.73388152 -2.42789155 -5.45203122 1 11.89445640 -1.26214525 -7.02063552 1 4.38272020 -2.62222801 -9.83364136 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.332727D+01 0.845708D+01 0.282098D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.332727D+01 0.845708D+01 0.282098D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.368285D+03 0.545742D+02 0.607220D+02 aniso 0.274435D+03 0.406671D+02 0.452483D+02 xx 0.402258D+03 0.596085D+02 0.663234D+02 yx -0.359319D+00 -0.532456D-01 -0.592437D-01 yy 0.209497D+03 0.310443D+02 0.345414D+02 zx -0.595234D+02 -0.882046D+01 -0.981409D+01 zy 0.242594D+02 0.359487D+01 0.399983D+01 zz 0.493100D+03 0.730698D+02 0.813012D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RPBE1PBE\6-31G(d,p)\C22H17F2N5 O1S1\JACOL\26-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Gen Chk RPBE1PBE/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7505704153,-1.70 17666471,2.5613152878\F,-3.5642481193,-1.1356610594,1.7284217717\F,-6. 9988000155,-1.09280707,-1.4435648248\O,-0.8647507152,0.2962830616,-1.2 499563308\N,-2.135523002,2.0319537961,0.7422443416\N,1.5509255937,-1.0 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Elapsed time: 0 days 0 hours 56 minutes 47.7 seconds. File lengths (MBytes): RWF= 1794 Int= 0 D2E= 0 Chk= 41 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 26 02:18:37 2023.